SEQ2FUN

BioLiP

PDB CCD ID: DE9
Number of entries in BioLiP: 1
Chemical formula: C30 H30 N4 O4
InChI: InChI=1S/C30H30N4O4/c1-15-9-20-12-25-17(3)21(5-7-29(35)36)27(33-25)14-28-22(6-8-30(37)38)18(4)26(34-28)13-24-16(2)10-19(32-24)11-23(15)31-20/h9-14,32-33H,5-8H2,1-4H3,(H,35,36)(H,37,38)/b19-11-,20-12-,23-11-,24-13-,25-12-,26-13-,27-14-,28-14-
InChIKey: VVNYLNWIIBXFLK-LMKUSPAJSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2Cc\1c/c/2c/c3n/c(c\c4c(c(c([nH]4)/cc/5\nc(/cc1\[nH]2)C(=C5CCC(=O)O)C)CCC(=O)O)C)/C=C3C
ACDLabs 12.01O=C(O)CCC5=C(c2nc5cc1c(c(c(n1)cc4nc(cc3cc(c(c2)n3)C)C(=C4)C)C)CCC(=O)O)C
OpenEye OEToolkits 1.9.2Cc1cc2cc3nc(cc4c(c(c([nH]4)cc5nc(cc1[nH]2)C(=C5CCC(=O)O)C)CCC(=O)O)C)C=C3C
CACTVS 3.385Cc1cc2[nH]c1cc3nc(cc4[nH]c(cc5cc(C)c(c2)n5)c(C)c4CCC(O)=O)c(CCC(O)=O)c3C
Name:3,3'-(3,7,12,17-tetramethylporphyrin-2,18-diyl)dipropanoic acid;
deuteroporphyrin IX
ChEMBL: CHEMBL4470802
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).