BioLiP

PDB

BioLiP

PDB CCD ID:

S61

Number of entries in BioLiP:

Chemical formula:

C20 H18 F N3 O4

InChI:

InChI=1S/C20H18FN3O4/c1-12-6-2-3-7-13(12)15(11-19(26)27)22-20(28)16-10-18(25)24(23-16)17-9-5-4-8-14(17)21/h2-10,15,23H,11H2,1H3,(H,22,28)(H,26,27)/t15-/m0/s1

InChIKey:

DGGLFHJMXJUSDG-HNNXBMFYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(O)CC(c1ccccc1C)NC(=O)C3=CC(=O)N(c2c(F)cccc2)N3
CACTVS 3.385	Cc1ccccc1[C@H](CC(O)=O)NC(=O)C2=CC(=O)N(N2)c3ccccc3F
OpenEye OEToolkits 1.9.2	Cc1ccccc1[C@H](CC(=O)O)NC(=O)C2=CC(=O)N(N2)c3ccccc3F
OpenEye OEToolkits 1.9.2	Cc1ccccc1C(CC(=O)O)NC(=O)C2=CC(=O)N(N2)c3ccccc3F
CACTVS 3.385	Cc1ccccc1[CH](CC(O)=O)NC(=O)C2=CC(=O)N(N2)c3ccccc3F

Name:

(S)-3-{[1-(2-Fluoro-phenyl)-5-hydroxy-1H-pyrazole-3-carbonyl]-amino}-3-o-tolyl-propionic acid

ChEMBL:

CHEMBL3145341

ZINC:

ZINC000095557410

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).