BioLiP

PDB

BioLiP

PDB CCD ID:

S0L

Number of entries in BioLiP:

Chemical formula:

C23 H21 N7 O

InChI:

InChI=1S/C23H21N7O/c31-23(20-11-19(8-9-24-20)29-12-21(25-13-29)15-4-5-15)27-17-3-1-2-16(10-17)22-28-26-14-30(22)18-6-7-18/h1-3,8-15,18H,4-7H2,(H,27,31)

InChIKey:

ZGCMQKWOUIMBEP-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	N(c3cc(c1nncn1C2CC2)ccc3)C(=O)c4nccc(c4)n5cnc(c5)C6CC6
OpenEye OEToolkits 2.0.6	c1cc(cc(c1)NC(=O)c2cc(ccn2)n3cc(nc3)C4CC4)c5nncn5C6CC6
CACTVS 3.385	O=C(Nc1cccc(c1)c2nncn2C3CC3)c4cc(ccn4)n5cnc(c5)C6CC6

Name:

4-(4-cyclopropyl-1H-imidazol-1-yl)-N-[3-(4-cyclopropyl-4H-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxamide

ChEMBL:

CHEMBL4783726

ZINC:

ZINC000114896012

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).