BioLiP

PDB

BioLiP

PDB CCD ID:

J6Q

Number of entries in BioLiP:

Chemical formula:

C17 H16 Cl N3 O2

InChI:

InChI=1S/C17H16ClN3O2/c1-10-7-11(3-5-14(10)18)13(9-17(22)23)12-4-6-16-15(8-12)19-20-21(16)2/h3-8,13H,9H2,1-2H3,(H,22,23)/t13-/m0/s1

InChIKey:

KAYDCNXQTQFWMU-ZDUSSCGKSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cn1nnc2cc(ccc12)[CH](CC(O)=O)c3ccc(Cl)c(C)c3
OpenEye OEToolkits 2.0.7	Cc1cc(ccc1Cl)C(CC(=O)O)c2ccc3c(c2)nnn3C
CACTVS 3.385	Cn1nnc2cc(ccc12)[C@@H](CC(O)=O)c3ccc(Cl)c(C)c3
OpenEye OEToolkits 2.0.7	Cc1cc(ccc1Cl)[C@H](CC(=O)O)c2ccc3c(c2)nnn3C

Name:

(3~{S})-3-(4-chloranyl-3-methyl-phenyl)-3-(1-methylbenzotriazol-5-yl)propanoic 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).