BioLiP

PDB

BioLiP

PDB CCD ID:

G11

Number of entries in BioLiP:

Chemical formula:

C21 H23 N3 O2

InChI:

InChI=1S/C21H23N3O2/c1-13-2-5-15(21(26)24-17-7-8-17)10-18(13)19-9-6-16(12-22-19)20(25)23-11-14-3-4-14/h2,5-6,9-10,12,14,17H,3-4,7-8,11H2,1H3,(H,23,25)(H,24,26)

InChIKey:

WIXHEGLMUQGJCC-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 11.02	O=C(NC1CC1)c2cc(c(cc2)C)c3ncc(cc3)C(=O)NCC4CC4
CACTVS 3.352 OpenEye OEToolkits 1.7.0	Cc1ccc(cc1c2ccc(cn2)C(=O)NCC3CC3)C(=O)NC4CC4

Name:

6-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-N-(cyclopropylmethyl)pyridine-3-carboxamide

ChEMBL:

CHEMBL1232887

ZINC:

ZINC000044676220

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).