BioLiP

PDB

BioLiP

PDB CCD ID:

UMB

Number of entries in BioLiP:

Chemical formula:

C19 H21 N3 O3

InChI:

InChI=1S/C19H21N3O3/c1-20-19(25)17-9-13(18(24)22-15-10-16(23)11-15)8-14(21-17)7-12-5-3-2-4-6-12/h2-6,8-9,15-16,23H,7,10-11H2,1H3,(H,20,25)(H,22,24)/t15-,16-

InChIKey:

FQRNJZDJWMGBEX-WKILWMFISA-N

SMILES:

Software	SMILES
CACTVS 3.385	CNC(=O)c1cc(cc(Cc2ccccc2)n1)C(=O)N[C@@H]3C[C@@H](O)C3
OpenEye OEToolkits 2.0.7	CNC(=O)c1cc(cc(n1)Cc2ccccc2)C(=O)NC3CC(C3)O
CACTVS 3.385	CNC(=O)c1cc(cc(Cc2ccccc2)n1)C(=O)N[CH]3C[CH](O)C3

Name:

6-benzyl-N4-((1r,3r)-3-hydroxycyclobutyl)-N2-methylpyridine-2,4-dicarboxamide;
~{N}2-methyl-~{N}4-(3-oxidanylcyclobutyl)-6-(phenylmethyl)pyridine-2,4-dicarboxamide

ChEMBL:

CHEMBL4876311

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).