BioLiP

PDB

BioLiP

PDB CCD ID:

91O

Number of entries in BioLiP:

Chemical formula:

C18 H16 Cl N O5

InChI:

InChI=1S/C18H16ClNO5/c1-24-12-5-3-11(4-6-12)16(21)7-8-20-15-10-17(25-2)13(18(22)23)9-14(15)19/h3-10,20H,1-2H3,(H,22,23)/b8-7-

InChIKey:

KFXXLYWMHLDCLE-FPLPWBNLSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1ccc(cc1)C(=O)\C=C/Nc2cc(OC)c(cc2Cl)C(O)=O
ACDLabs 12.01	c1(cc(c(cc1C(O)=O)Cl)N[C@H]=CC(c2ccc(cc2)OC)=O)OC
OpenEye OEToolkits 2.0.6	COc1ccc(cc1)C(=O)C=CNc2cc(c(cc2Cl)C(=O)O)OC
OpenEye OEToolkits 2.0.6	COc1ccc(cc1)C(=O)/C=C\Nc2cc(c(cc2Cl)C(=O)O)OC
CACTVS 3.385	COc1ccc(cc1)C(=O)C=CNc2cc(OC)c(cc2Cl)C(O)=O

Name:

5-chloro-2-methoxy-4[(1Z)-3-(4-methoxyphenyl)-3-oxoprop-1-en-1-yl]aminobenzoic 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).