BioLiP

PDB

BioLiP

PDB CCD ID:

ON7

Number of entries in BioLiP:

Chemical formula:

C30 H35 N O7

InChI:

InChI=1S/C30H35NO7/c1-18-26(36-2)12-22(13-27(18)37-3)29(34)24(11-19-9-20-7-5-6-8-21(20)10-19)16-31-15-23(14-28(32)33)25(17-31)30(35)38-4/h5-8,12-13,15,17,19,24,29,34H,9-11,14,16H2,1-4H3,(H,32,33)/t24-,29+/m0/s1

InChIKey:

PMPFDANPLYTSTM-PWUYWRBVSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COC(=O)c1cn(C[CH](CC2Cc3ccccc3C2)[CH](O)c4cc(OC)c(C)c(OC)c4)cc1CC(O)=O
OpenEye OEToolkits 1.9.2	Cc1c(cc(cc1OC)[C@H]([C@@H](CC2Cc3ccccc3C2)Cn4cc(c(c4)C(=O)OC)CC(=O)O)O)OC
CACTVS 3.385	COC(=O)c1cn(C[C@H](CC2Cc3ccccc3C2)[C@H](O)c4cc(OC)c(C)c(OC)c4)cc1CC(O)=O
ACDLabs 12.01	O=C(c1c(cn(c1)CC(C(O)c2cc(OC)c(C)c(c2)OC)CC4Cc3ccccc3C4)CC(=O)O)OC
OpenEye OEToolkits 1.9.2	Cc1c(cc(cc1OC)C(C(CC2Cc3ccccc3C2)Cn4cc(c(c4)C(=O)OC)CC(=O)O)O)OC

Name:

{1-[(2S,3S)-2-(2,3-dihydro-1H-inden-2-ylmethyl)-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-4-(methoxycarbonyl)-1 H-pyrrol-3-yl}acetic acid;
ONO9780307

ZINC:

ZINC000036436532

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).