BioLiP

PDB

BioLiP

PDB CCD ID:

4CK

Number of entries in BioLiP:

Chemical formula:

C14 H13 N3 O3

InChI:

InChI=1S/C14H13N3O3/c18-13(9-3-5-10(6-4-9)14(19)20)15-12-7-11(16-17-12)8-1-2-8/h3-8H,1-2H2,(H,19,20)(H2,15,16,17,18)

InChIKey:

XOKMDOXIMWIBTG-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.2	c1cc(ccc1C(=O)Nc2cc([nH]n2)C3CC3)C(=O)O
CACTVS 3.370	OC(=O)c1ccc(cc1)C(=O)Nc2cc([nH]n2)C3CC3
ACDLabs 12.01	O=C(Nc1nnc(c1)C2CC2)c3ccc(C(=O)O)cc3

Name:

4-[(5-cyclopropyl-1H-pyrazol-3-yl)carbamoyl]benzoic acid

ChEMBL:

CHEMBL324186

ZINC:

ZINC000013580438

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).