Structural Complex
Chemical ID: CLN
IUPAC Name: SULFUR SUBSTITUTED PROTOPORPHYRIN IX
Formal Charge: ?
Type: NON-POLYMER
Substructure
Substruture Type: MurckoScaffold
SMILES: C1=CC2c3cc4ccc5cc6[n]7->[Fe]8(<-[n]3c(cc3ccc(cc7C=C6)[n-]->83)C2S1)<-[n-]54
InChI: InChI=1S/C22H14N4S.Fe/c1-2-14-10-16-4-6-18(25-16)12-21-22-19(7-8-27-22)20(26-21)11-17-5-3-15(24-17)9-13(1)23-14;/h1-12,19,22H;/q-4;+2/b13-9-,14-10-,20-11-,21-12-;/t19-,22-;/m1./s1
InChI Key: SUUBYGAEQWTOSB-VYFOUSFXSA-N
Physiochemical Descriptor:
Formula: C34 H32 Fe N4 O4 S
Molecular weight: 648.552
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/C34H34N4O4S.Fe/c1-6-20-17(2)24-13-25-18(3)21(7-9-32(39)40)27(35-25)15-28-22(8-10-33(41)42)19(4)26(36-28)14-30-23-11-12-43-34(23,5)31(38-30)16-29(20)37-24;/h6,11-16,23H,1,7-10H2,2-5H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/t23-,34-;/m1./s1
InChIKey InChI 1.06 XAZJCRKXDLHNIU-ZIOPHDENSA-L
SMILES_CANONICAL CACTVS 3.385 CC1=C(CCC(O)=O)C2=Cc3n4[Fe][N@]5C(=CC1=N2)C(=C(C=C)C5=CC6=NC(=Cc4c(C)c3CCC(O)=O)[C@H]7C=CS[C@@]67C)C
SMILES CACTVS 3.385 CC1=C(CCC(O)=O)C2=Cc3n4[Fe][N]5C(=CC1=N2)C(=C(C=C)C5=CC6=NC(=Cc4c(C)c3CCC(O)=O)[CH]7C=CS[C]67C)C
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C=C)C)[C@]9(C(C7=C2)C=CS9)C)C)CCC(=O)O
SMILES OpenEye OEToolkits 2.0.7 Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C=C)C)C9(C(C7=C2)C=CS9)C)C)CCC(=O)O
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