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- ChemComp-CPO: COPROGEN -

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Basic information

EntryDatabase: PDB chemical components / ID: CPO
NameName: coprogen

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Chemical information

Composition
Formula: C35H53FeN6O13 / Number of atoms: 108 / Formula weight: 821.673 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: CPO / Ideal coordinates details: Corina / Ambiguous flag: Yes
History
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.352CC(=O)N[CH]1CCC[N]2O[Fe]3|45(|O=C(C=C(C)CCO)[N](CCC[CH]6NC(=O)[CH](CCC[N](O3)C(=O|4)C=C(C)CCOC1=O)NC6=O)O5)|O=C2C=C(C)CCO
OpenEye OEToolkits 1.7.0CC1=CC2=O[Fe]345(O=C(N(O3)CCCC6C(=O)NC(CCCN2O4)C(=O)N6)C=C(C)CCO)O=C(N(O5)CCCC(C(=O)OCC1)NC(=O)C)C=C(C)CCO

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SMILES CANONICAL

CACTVS 3.352CC(=O)N[C@@H]1CCC[N@]2O[Fe]3|45(|O=C(\C=C(/C)CCO)[N@](CCC[C@@H]6NC(=O)[C@H](CCC[N@](O3)C(=O|4)\C=C(C)\CCOC1=O)NC6=O)O5)|O=C2\C=C(C)\CCO
OpenEye OEToolkits 1.7.0C/C/1=C\C2=O[Fe]345(O=C(N(O3)CCC[C@H]6C(=O)N[C@@H](CCCN2O4)C(=O)N6)C=C(C)CCO)O=C(N(O5)CCC[C@H](C(=O)OCC1)NC(=O)C)C=C(C)CCO

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InChI

InChI 1.02InChI=1S/C35H53N6O13.Fe/c1-23(11-17-42)20-30(45)39(51)14-5-8-27-33(48)38-28(34(49)37-27)9-6-15-40(52)32(47)22-25(3)13-19-54-35(50)29(36-26(4)44)10-7-16-41(53)31(46)21-24(2)12-18-43;/h20-22,27-29,42-43H,5-19H2,1-4H3,(H,36,44)(H,37,49)(H,38,48);/q-3;+3/b23-20+,24-21+,25-22+;/t27-,28-,29+;/m0./s1

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InChIKey

InChI 1.02FQIVLXIUJLOKPL-FMHWUFKWSA-N

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PDB entries

Showing all 1 items

PDB-1esz:
STRUCTURE OF THE PERIPLASMIC FERRIC SIDEROPHORE BINDING PROTEIN FHUD COMPLEXED WITH COPROGEN

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