BioLiP

PDB

BioLiP

PDB CCD ID:

DDH

Number of entries in BioLiP:

Chemical formula:

C34 H32 Fe N4 O6

InChI:

InChI=1S/C34H34N4O6.Fe/c1-15-21(7-9-31(41)42)27-14-28-22(8-10-32(43)44)16(2)24(36-28)12-29-34(20(6)40)18(4)26(38-29)13-30-33(19(5)39)17(3)25(37-30)11-23(15)35-27;/h11-14H,5,7-10H2,1-4,6H3,(H5,35,36,37,38,39,40,41,42,43,44);/q;+2/p-2/b23-11-,24-12-,25-11-,26-13-,27-14-,28-14-,29-12-,30-13-;

InChIKey:

OWIWZAJUMZLTLI-IDTMDVKXSA-L

SMILES:

Software	SMILES
CACTVS 3.385	CC(=O)c1c(C)c2C=C3N=C(C=C4[N]5[Fe]n2c1C=C6N=C(C=C5C(=C4C)CCC(O)=O)C(=C6C)CCC(O)=O)C(=C3C(O)=C)C
OpenEye OEToolkits 2.0.7	Cc1c2n3c(c1C(=O)C)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)CCC(=O)O)C(=C(C7=C2)C(=C)O)C)CCC(=O)O)C
CACTVS 3.385	CC(=O)c1c(C)c2C=C3N=C(C=C4[N@@]5[Fe]n2c1C=C6N=C(C=C5C(=C4C)CCC(O)=O)C(=C6C)CCC(O)=O)C(=C3C(O)=C)C

Name:

[7,12-DEACETYL-3,8,13,17-TETRAMETHYL-21H,23H-PORPHINE-2,18-DIPROPANOATO(2-)-N21,N22,N23,N24]-IRON;
DIACETYLDEUTEROHEME

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).