SUPEROXIDE DISMUTASE (MN) ACTIVE SITE — Substances (GSRS)

Codes

Uuid
5ce35fcb-196c-cf26-26f8-9f12f554e7a0
Code
133082383
Type
PRIMARY
Url
https://pubchem.ncbi.nlm.nih.gov/compound/133082383
Code system
PUBCHEM
References
9a823c64-3407-bbfc-f00d-6117651ff61d
Uuid
064f977d-67d8-4161-9a75-5bdada500c5a
Code
4TFD02X62W
Type
PRIMARY
Code system
FDA UNII

Names

Uuid
3d15712c-ea56-84af-5ffe-ca0f98034ae3
Name
SUPEROXIDE DISMUTASE (MN) ACTIVE SITE
StdName
SUPEROXIDE DISMUTASE (MN) ACTIVE SITE
Type
cn
Preferred
false
Display name
true
Languages
en
References
4ddd2c92-4138-7cb3-0f77-28dfdc3be26d

References

Uuid
4ddd2c92-4138-7cb3-0f77-28dfdc3be26d
Citation
FDA_SRS
Url
http://www.uniprot.org/uniprot/P04179
Doc type
UNIPROT
Public domain
true
Tags
PUBLIC_DOMAIN_RELEASE
Uuid
9a823c64-3407-bbfc-f00d-6117651ff61d
Citation
PUBCHEM
Doc type
PUBCHEM
Public domain
true

Moieties

Uuid
a3389638-3ac4-481e-8270-459dd4014967
ID
a3389638-3ac4-481e-8270-459dd4014967
Smiles
C(c1c[n-]cn1)[C@@H](C(=O)O)N
Formula
C6H8N3O2
Atropisomerism
No
Charge
-1
Count
3
Stereochemistry
ABSOLUTE
Defined stereo
1
Ez centers
0
Molecular weight
154.1469
Optical activity
UNSPECIFIED
Stereo centers
1
Molfile
Marvin 01132108292D 11 11 0 0 1 0 999 V2000 19.0968 -6.4818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.4853 -3.9599 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.4519 -7.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.4519 -6.4862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1192 -6.4985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.7684 -6.0241 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.7684 -5.1956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4853 -4.7827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2653 -5.0448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2788 -3.7135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7556 -4.3842 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 4 1 1 0 0 0 0 8 2 1 0 0 0 0 2 10 2 0 0 0 0 4 3 2 0 0 0 0 6 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 1 0 0 0 7 8 1 0 0 0 0 9 8 2 0 0 0 0 11 9 1 0 0 0 0 10 11 1 0 0 0 0 M CHG 1 11 -1 M END
Count amount
Type
MOL RATIO
Average
3
Units
MOL RATIO
Uuid
56d38cb6-e85e-4c97-bed6-8c2ee7336c0b
Uuid
461de3b6-fd9b-42c8-9e6c-73864dc0e30e
ID
461de3b6-fd9b-42c8-9e6c-73864dc0e30e
Smiles
C([C@@H](C(=O)O)N)C(=O)[O-]
Formula
C4H6NO4
Atropisomerism
No
Charge
-1
Count
1
Stereochemistry
ABSOLUTE
Defined stereo
1
Ez centers
0
Molecular weight
132.0949
Optical activity
UNSPECIFIED
Stereo centers
1
Molfile
Marvin 01132103412D 9 8 0 0 1 0 999 V2000 28.0168 -6.9023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.1124 -6.9147 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7612 -6.4403 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 27.4447 -7.7283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.4447 -6.9023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7612 -5.6120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4725 -5.1951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1843 -5.6069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.4725 -4.3717 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5 1 1 0 0 0 0 2 3 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 1 0 0 0 5 4 2 0 0 0 0 6 7 1 0 0 0 0 7 9 1 0 0 0 0 7 8 2 0 0 0 0 M CHG 1 9 -1 M END
Count amount
Type
MOL RATIO
Average
1
Units
MOL RATIO
Uuid
a1ec860f-c721-4203-940e-6bb19ef04ecf
Uuid
fde1019c-6c05-4f03-bcc5-e4a51e9c5abb
ID
fde1019c-6c05-4f03-bcc5-e4a51e9c5abb
Molfile
Marvin 01132113092D 1 0 0 0 1 0 999 V2000 28.6117 -9.9589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 M END
Smiles
O
Formula
H2O
Atropisomerism
No
Charge
0
Count
1
Stereochemistry
ACHIRAL
Defined stereo
0
Ez centers
0
Molecular weight
18.0153
Optical activity
NONE
Stereo centers
0
Count amount
Type
MOL RATIO
Average
1
Units
MOL RATIO
Uuid
cef13076-498a-4d41-b29d-dbc84c77dde4
Uuid
73fa10cf-5a07-4a9f-902e-0b6c2879da96
ID
73fa10cf-5a07-4a9f-902e-0b6c2879da96
Smiles
[Mn+2]
Formula
Mn
Atropisomerism
No
Charge
2
Count
1
Stereochemistry
ACHIRAL
Defined stereo
0
Ez centers
0
Molecular weight
54.938
Optical activity
NONE
Stereo centers
0
Molfile
Marvin 01132106012D 1 0 0 0 1 0 999 V2000 22.5811 -6.0488 0.0000 Mn 0 2 0 0 0 0 0 0 0 0 0 0 M CHG 1 1 2 M END
Count amount
Type
MOL RATIO
Average
1
Units
MOL RATIO
Uuid
6906ed99-4332-431a-ad13-a644c856a25c
Uuid
77a168af-673c-4e76-8208-d7e421a9024b
ID
77a168af-673c-4e76-8208-d7e421a9024b
Formula
H
Atropisomerism
No
Charge
1
Count
2
Stereochemistry
ACHIRAL
Defined stereo
0
Ez centers
0
Molecular weight
1.0079
Optical activity
NONE
Stereo centers
0
Molfile
Marvin 01132106132D 1 0 0 0 1 0 999 V2000 25.7596 -2.9573 0.0000 H 0 3 0 0 0 0 0 0 0 0 0 0 M CHG 1 1 1 M END
Count amount
Type
MOL RATIO
Average
2
Units
MOL RATIO
Uuid
c6fbaecf-7cfd-47ae-b428-4a46188ef423

Structure

ID: 33900785-ad9d-e145-dfab-9d1a57942413
Smiles: C(c1c[n-]cn1)[C@@H](C(=O)O)N.C(c1c[n-]cn1)[C@@H](C(=O)O)N.C(c1c[n-]cn1)[C@@H](C(=O)O)N.C([C@@H](C(=O)O)N)C(=O)[O-].[Mn+2].O.[H+].[H+]
Formula: 3C6H8N3O2.C4H6NO4.Mn.2H.H2O
Atropisomerism: No
Charge: 0
Count: 1
Stereochemistry: ABSOLUTE
Defined stereo: 4
Ez centers: 0
Molecular weight: 669.5047
Optical activity: UNSPECIFIED
Stereo centers: 4
Molfile: Legacy Molfile: Marvin 01132102452D 46 41 0 0 1 0 999 V2000 19.0844 -6.4776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.8914 -3.5910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.2383 -10.3836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.0486 -6.9101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.6117 -9.9589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.4732 -3.9573 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.4399 -7.3077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.4399 -6.4820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1081 -6.4943 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.7568 -6.0202 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.7568 -5.1922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4732 -4.7796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2527 -5.0416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2662 -3.7111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7428 -4.3813 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 23.2801 -1.0707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.2470 -4.4212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.2470 -3.5955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9152 -3.6078 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.5638 -3.1337 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.5638 -2.3058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2801 -1.8931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0597 -2.1552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0733 -0.8246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5498 -1.4949 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 26.1421 -6.9226 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7916 -6.4476 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 27.4759 -7.7371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.4759 -6.9101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7916 -5.6184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5037 -5.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2163 -5.6133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.5037 -4.3767 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 22.6271 -7.8632 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.5938 -11.2138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.5938 -10.3881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2621 -10.4004 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.9107 -9.9262 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.9107 -9.0984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6271 -8.6857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4065 -8.9478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4201 -7.6170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8967 -8.2874 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 22.5811 -6.0488 0.0000 Mn 0 2 0 0 0 0 0 0 0 0 0 0 25.7596 -2.9573 0.0000 H 0 3 0 0 0 0 0 0 0 0 0 0 20.0774 -2.4131 0.0000 H 0 3 0 0 0 0 0 0 0 0 0 0 8 1 1 0 0 0 0 18 2 1 0 0 0 0 36 3 1 0 0 0 0 29 4 1 0 0 0 0 9 10 1 0 0 0 0 8 7 2 0 0 0 0 10 8 1 0 0 0 0 10 11 1 1 0 0 0 11 12 1 0 0 0 0 12 6 1 0 0 0 0 13 12 2 0 0 0 0 15 13 1 0 0 0 0 14 15 1 0 0 0 0 6 14 2 0 0 0 0 19 20 1 0 0 0 0 18 17 2 0 0 0 0 20 18 1 0 0 0 0 20 21 1 1 0 0 0 21 22 1 0 0 0 0 22 16 1 0 0 0 0 23 22 2 0 0 0 0 25 23 1 0 0 0 0 24 25 1 0 0 0 0 16 24 2 0 0 0 0 29 28 2 0 0 0 0 27 29 1 0 0 0 0 31 33 1 0 0 0 0 31 32 2 0 0 0 0 30 31 1 0 0 0 0 27 30 1 1 0 0 0 26 27 1 0 0 0 0 37 38 1 0 0 0 0 36 35 2 0 0 0 0 38 36 1 0 0 0 0 38 39 1 1 0 0 0 39 40 1 0 0 0 0 40 34 1 0 0 0 0 41 40 2 0 0 0 0 43 41 1 0 0 0 0 42 43 1 0 0 0 0 34 42 2 0 0 0 0 M CHG 7 15 -1 25 -1 33 -1 43 -1 44 2 45 1 46 1 M END
References: 4ddd2c92-4138-7cb3-0f77-28dfdc3be26d