BioLiP

PDB

BioLiP

PDB CCD ID:

H02

Number of entries in BioLiP:

Chemical formula:

C35 H42 N4 O4

InChI:

InChI=1S/C35H42N4O4/c1-8-22-18(3)26-14-27-19(4)24(10-12-34(40)41)29(36-27)15-30-25(11-13-35(42)43)20(5)28(38-30)16-33-23(9-2)21(6)32(39(33)7)17-31(22)37-26/h14-17,36-38H,8-13H2,1-7H3,(H,40,41)(H,42,43)/b26-14-,27-14-,28-16-,29-15-,30-15-,31-17-,32-17-,33-16-

InChIKey:

VIEXPEPYGOTUBM-UQOLDQHFSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CCc1c(c2[nH]c1C=C3C(=C(C(=Cc4c(c(c([nH]4)C=C5C(=C(C(=C2)N5)C)CCC(=O)O)CCC(=O)O)C)N3C)CC)C)C
OpenEye OEToolkits 1.5.0	CCc1c(c\2[nH]c1C=C3C(=C(C(=Cc4c(c(c([nH]4)C=C5C(=C(/C(=C2)/N5)C)CCC(=O)O)CCC(=O)O)C)N3C)CC)C)C
CACTVS 3.341	CCc1c(C)c2[nH]c1C=C3N(C)C(=Cc4[nH]c(C=C5NC(=C2)C(=C5CCC(O)=O)C)c(CCC(O)=O)c4C)C(=C3C)CC
CACTVS 3.341	CCc1c(C)c\2[nH]c1\C=C3/N(C)/C(=C\c4[nH]c(\C=C5/N\C(=C\2)C(=C5CCC(O)=O)C)c(CCC(O)=O)c4C)C(=C3C)CC
ACDLabs 10.04	O=C(O)CCC5=C(C=2NC5=Cc1c(c(c(n1)C=C4C(=C(C(=Cc3nc(C=2)c(c3CC)C)N4C)C)CC)C)CCC(=O)O)C

Name:

N-METHYL PROTOPORPHYRIN IX 2,4-DISULFONIC ACID;
3,3'-(7,12-DIETHYL-3,8,13,17,22-PENTAMETHYL-22,24-DIHYDROPORPHYRIN-2,18-DIYL)DIPROPANOIC ACID

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).