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- ChemComp-O7Q: biotC5-1 cofactor -

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Basic information

EntryDatabase: PDB chemical components / ID: O7Q
NameName: biotC5-1 cofactor

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Chemical information

Composition
Formula: C30H39FeN7O6S / Number of atoms: 84 / Formula weight: 681.584 / Formal charge: 0
Others

6y34

Type: non-polymer / PDB classification: HETAIN / Three letter code: O7Q / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6Y34
History
Create componentFeb 18, 2020
Other modificationFeb 18, 2020
Initial releaseJul 1, 2020
External linksUniChem / ChemSpider / PubChem / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CC1(C)N2C(=O)C(C)(C)C(=O)N3C(C)(C)C(=O)N4c5cc(ccc5N(C1=O)[Fe]234)C(=O)NCCCCC[CH]6SC[CH]7NC(=O)N[CH]67
OpenEye OEToolkits 2.0.7CC1(C(=O)N2C(C(=O)N3[Fe]24N(c5c3ccc(c5)C(=O)NCCCCCC6C7C(CS6)NC(=O)N7)C(=O)C(N4C1=O)(C)C)(C)C)C

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SMILES CANONICAL

CACTVS 3.385CC1(C)N2C(=O)C(C)(C)C(=O)N3C(C)(C)C(=O)N4c5cc(ccc5N(C1=O)[Fe]234)C(=O)NCCCCC[C@@H]6SC[C@@H]7NC(=O)N[C@H]67
OpenEye OEToolkits 2.0.7CC1(C(=O)N2C(C(=O)N3[Fe]24N(c5c3ccc(c5)C(=O)NCCCCC[C@H]6[C@@H]7[C@H](CS6)NC(=O)N7)C(=O)C(N4C1=O)(C)C)(C)C)C

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InChI

InChI 1.03InChI=1S/C30H43N7O6S.Fe/c1-28(2)23(39)36-29(3,4)25(41)32-17-12-11-16(14-18(17)33-26(42)30(5,6)37-24(28)40)22(38)31-13-9-7-8-10-20-21-19(15-44-20)34-27(43)35-21;/h11-12,14,19-21H,7-10,13,15H2,1-6H3,(H7,31,32,33,34,35,36,37,38,39,40,41,42,43);/q;+4/p-4/t19-,20-,21-;/m0./s1

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InChIKey

InChI 1.03IGNFDZJXHVAJJQ-OCIDDWSYSA-J

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PDB entries

Showing all 3 items

PDB-6y33:
Streptavidin mutant S112R with a biotC5-1 cofactor - an artificial iron hydroxylase

PDB-6y34:
Streptavidin wildtype with a biotC5-1 cofactor - an artificial iron hydroxylase

PDB-6y3q:
Streptavidin mutant S112R_K121E with a biotC5-1 cofactor - an artificial iron hydroxylase

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