BioLiP

PDB

BioLiP

PDB CCD ID:

4OI

Number of entries in BioLiP:

Chemical formula:

C12 H12 N4 O

InChI:

InChI=1S/C12H12N4O/c17-12(16-9-6-14-15-7-9)11-4-10(11)8-2-1-3-13-5-8/h1-3,5-7,10-11H,4H2,(H,14,15)(H,16,17)/t10-,11+/m0/s1

InChIKey:

ONPYJJLGIGTZEH-WDEREUQCSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O=C(Nc1c[nH]nc1)[CH]2C[CH]2c3cccnc3
OpenEye OEToolkits 2.0.7	c1cc(cnc1)C2CC2C(=O)Nc3c[nH]nc3
OpenEye OEToolkits 2.0.7	c1cc(cnc1)[C@@H]2C[C@H]2C(=O)Nc3c[nH]nc3
CACTVS 3.385	O=C(Nc1c[nH]nc1)[C@@H]2C[C@H]2c3cccnc3

Name:

(1~{R},2~{R})-~{N}-(1~{H}-pyrazol-4-yl)-2-pyridin-3-yl-cyclopropane-1-carboxamide

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).