Structural Complex
Chemical ID: A1JN4
IUPAC Name: TRANS-HEME D HYDROXYCHLORIN GAMMA-SPIROLACTONE
Formal Charge: ?
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C1CCC2(CC3=Cc4ccc5[n-]4->[Fe]46<-[N-]3C2=Cc2ccc([n-]->42)C=c2ccc([n-]->62)=C5)O1
InChI: InChI=1S/C23H16N4O2.Fe/c28-22-7-8-23(29-22)13-20-11-18-4-3-16(25-18)9-14-1-2-15(24-14)10-17-5-6-19(26-17)12-21(23)27-20;/h1-6,9-12H,7-8,13H2;/q-4;/b14-9-,15-10-,20-11-,21-12-;/t23-;/m1./s1
InChI Key: IOIFUYHIOWOXIA-YHVUIJPWSA-N
Physiochemical Descriptor:
Formula: C34 H36 Fe N4 O5
Molecular weight: 636.518
Hydrogen Bond Acceptor:
Hydrogen Bond Donor:
Rotatable Bonds:
Heavy Atoms:
Systematic name
Program Version Descriptor
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C34H36N4O5.Fe/c1-7-20-17(3)23-13-24-19(5)22(9-10-31(39)40)28(37-24)16-30-34(12-11-32(41)43-34)33(6,42)29(38-30)15-27-21(8-2)18(4)25(36-27)14-26(20)35-23;/h13-16,42H,7-12H2,1-6H3,(H,39,40);/q-4;+4/b23-13-,26-14-,29-15-,30-16-;/t33-,34-;/m0./s1
InChIKey InChI 1.06 FGTYSKQEPKRAII-JHWOAODTSA-N
SMILES_CANONICAL CACTVS 3.385 CCC1=C(C)C2=Cc3n4c(C=C5[N@]6C(=Cc7n8c(C=C1[N@]2[Fe@]468)c(C)c7CC)[C@](C)(O)[C@]59CCC(=O)O9)c(CCC(O)=O)c3C
SMILES CACTVS 3.385 CCC1=C(C)C2=Cc3n4c(C=C5[N]6C(=Cc7n8c(C=C1[N]2[Fe]468)c(C)c7CC)[C](C)(O)[C]59CCC(=O)O9)c(CCC(O)=O)c3C
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 CCc1c(c2n3c1C=C4[C@]([C@]5(CCC(=O)O5)C6=Cc7c(c(c8n7[Fe]3(N46)N9C(=C8)C(=C(C9=C2)CC)C)C)CCC(=O)O)(C)O)C
SMILES OpenEye OEToolkits 2.0.7 CCc1c(c2n3c1C=C4C(C5(CCC(=O)O5)C6=Cc7c(c(c8n7[Fe]3(N46)N9C(=C8)C(=C(C9=C2)CC)C)C)CCC(=O)O)(C)O)C
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