Structural Complex
Chemical ID: HWS
IUPAC Name: COPROGEN
Formal Charge: ?
Type: NON-POLYMER
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C1CNC(=O)CN1
InChI: InChI=1S/C4H6N2O2/c7-3-1-5-4(8)2-6-3/h1-2H2,(H,5,8)(H,6,7)
InChI Key: BXRNXXXXHLBUKK-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C35 H53 Fe N6 O13
Molecular weight: 821.673
Hydrogen Bond Acceptor: 13
Hydrogen Bond Donor: 5
Rotatable Bonds: 33
Heavy Atoms: 55
Systematic name
Program Version Descriptor
ACDLabs 12.01 {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
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 12.01 C6(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
InChI InChI 1.03 InChI=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
InChIKey InChI 1.03 FQIVLXIUJLOKPL-DWZMLRRXSA-N
SMILES_CANONICAL CACTVS 3.385 CC(=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
SMILES CACTVS 3.385 CC(=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
SMILES_CANONICAL OpenEye OEToolkits 2.0.6 C/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
SMILES OpenEye OEToolkits 2.0.6 CC1=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
Chemical Database Mapping
Database Reference ID
PubChem 3081464
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