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- ChemComp-HWS: COPROGEN -

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Basic information

EntryDatabase: PDB chemical components / ID: HWS
NameName: coprogen
Synonyms: {5-[(hydroxy-kappaO){3-[5-(3-{(hydroxy-kappaO)[5-hydroxy-3-methyl-1-(oxo-kappaO)pent-2-en-1-yl]amino}propyl)-3,6-dioxopiperazin-2-yl]propyl}amino]-3-methyl-5-(oxo-kappaO)pent-3-en-1-yl N~2~- ...Synonyms: {5-[(hydroxy-kappaO){3-[5-(3-{(hydroxy-kappaO)[5-hydroxy-3-methyl-1-(oxo-kappaO)pent-2-en-1-yl]amino}propyl)-3,6-dioxopiperazin-2-yl]propyl}amino]-3-methyl-5-(oxo-kappaO)pent-3-en-1-yl N~2~-acetyl-N~5~-hydroxy-kappaO-N~5~-[5-hydroxy-3-methyl-1-(oxo-kappaO)pent-2-en-1-yl]-L-ornithinatato(3-)}iron

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Chemical information

Composition
Formula: C35H53FeN6O13 / Number of atoms: 108 / Formula weight: 821.673 / Formal charge: 0
Others

6e4v

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HWS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6E4V
History
Create componentJul 27, 2018
Modify formulaJul 27, 2018
Initial releaseApr 10, 2019
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01C6(C1NC(=O)C(CCCN3O[Fe]245(ON(CCC1)C(\C=C(/C)CCO)=O2)O=C(N(CCCC(C(OCCC(=CC3=O4)C)=O)NC(C)=O)O5)[C@H]=C(CCO)C)N6)=O
CACTVS 3.385CC(=O)N[CH]1CCC[N](O[Fe]2O[N](CCC[CH]3NC(=O)[CH](CCC[N](O2)C(=O)C=C(C)CCOC1=O)NC3=O)C(=O)C=C(C)CCO)C(=O)C=C(C)CCO
OpenEye OEToolkits 2.0.6CC1=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 3.385CC(=O)N[C@H]1CCC[N@@](O[Fe]2O[N@](CCC[C@@H]3NC(=O)[C@H](CCC[N@](O2)C(=O)/C=C(C)/CCOC1=O)NC3=O)C(=O)\C=C(/C)CCO)C(=O)/C=C(C)/CCO
OpenEye OEToolkits 2.0.6C/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 1.03InChI=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 1.03FQIVLXIUJLOKPL-DWZMLRRXSA-N

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PDB entries

Showing all 1 items

PDB-6e4v:
The Crystal Structure of FhuE from E. coli in complex with its substrate Coprogen

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