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- ChemComp-O6T: biotC4-1 cofactor -

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Basic information

EntryDatabase: PDB chemical components / ID: O6T
NameName: biotC4-1 cofactor

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Chemical information

Composition
Formula: C29H37FeN7O6S / Number of atoms: 81 / Formula weight: 667.557 / Formal charge: 0
Others

6y25

Type: non-polymer / PDB classification: HETAIN / Three letter code: O6T / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6Y25
History
Create componentFeb 17, 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)NCCCC[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)NCCCCC6C7C(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)NCCCC[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)NCCCC[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/C29H41N7O6S.Fe/c1-27(2)22(38)35-28(3,4)24(40)31-16-11-10-15(13-17(16)32-25(41)29(5,6)36-23(27)39)21(37)30-12-8-7-9-19-20-18(14-43-19)33-26(42)34-20;/h10-11,13,18-20H,7-9,12,14H2,1-6H3,(H7,30,31,32,33,34,35,36,37,38,39,40,41,42);/q;+4/p-4/t18-,19-,20-;/m0./s1

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InChIKey

InChI 1.03IYJBOKSRDTURER-HBSNOMOYSA-J

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PDB entries

Showing all 3 items

PDB-6y25:
Streptavidin mutant S112R,K121E with a biotC4-1 cofactor - an artificial iron hydroxylase

PDB-6y2m:
Streptavidin mutant S112R with a biotC4-1 cofactor - an artificial iron hydroxylase

PDB-6y2t:
Streptavidin wildtype with a biotC4-1 cofactor - an artificial iron hydroxylase

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