ISDA: 28FQ

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1MH5

IUPAC Name: hydroxyheme

Formal Charge: ?

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=c1c2ccc3cc4[n]5->[Fe@SP3]6(<-[n-]32)<-[n-]2c(ccc12)cc1ccc(cc5C=C4)[n-]->61

InChI: ?

InChI Key: ?

Physiochemical Descriptor:

Formula: C34 H35 Fe N4 O5

Molecular weight: 635.510

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 2

Rotatable Bonds: 8

Heavy Atoms: 44

Systematic name

Program	Version	Descriptor

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C34H38N4O5.Fe/c1-7-20-19(6)32-34(43)33-21(8-2)16(3)26(37-33)13-24-17(4)22(9-11-30(39)40)28(35-24)15-29-23(10-12-31(41)42)18(5)25(36-29)14-27(20)38-32;/h13-15H,7-12H2,1-6H3,(H5,35,36,37,38,39,40,41,42,43);/q;+3/p-3/b24-13-,25-14-,26-13-,27-14-,28-15-,29-15-,34-32+,34-33+;
InChIKey	InChI	1.06	JPXPSLQTYIUZQO-CEPNNTPPSA-K
SMILES_CANONICAL	CACTVS	3.385	CCc1c(C)c2n3[Fe]4[N@]5C(=Cc6n4c(C2=O)c(CC)c6C)C(=C(CCC(O)=O)C5=CC7=NC(=Cc13)C(=C7CCC(O)=O)C)C
SMILES	CACTVS	3.385	CCc1c(C)c2n3[Fe]4[N]5C(=Cc6n4c(C2=O)c(CC)c6C)C(=C(CCC(O)=O)C5=CC7=NC(=Cc13)C(=C7CCC(O)=O)C)C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCc1c(c2n3c1C(=O)c4c(c(c5n4[Fe]36N7C(=C2)C(=C(C7=CC8=[N]6C(=C5)C(=C8CCC(=O)O)C)CCC(=O)O)C)CC)C)C
SMILES	OpenEye OEToolkits	2.0.7	CCc1c(c2n3c1C(=O)c4c(c(c5n4[Fe]36N7C(=C2)C(=C(C7=CC8=[N]6C(=C5)C(=C8CCC(=O)O)C)CCC(=O)O)C)CC)C)C