BioLiP

PDB

BioLiP

PDB CCD ID:

UL5

Number of entries in BioLiP:

Chemical formula:

C19 H21 N3 O2

InChI:

InChI=1S/C19H21N3O2/c1-12-8-16(12)22-18(23)14-10-15(9-13-6-4-3-5-7-13)21-17(11-14)19(24)20-2/h3-7,10-12,16H,8-9H2,1-2H3,(H,20,24)(H,22,23)/t12-,16-/m0/s1

InChIKey:

QEPZFLZVHFIDCF-LRDDRELGSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CNC(=O)c1cc(cc(Cc2ccccc2)n1)C(=O)N[C@H]3C[C@@H]3C
OpenEye OEToolkits 2.0.7	C[C@H]1C[C@@H]1NC(=O)c2cc(nc(c2)C(=O)NC)Cc3ccccc3
CACTVS 3.385	CNC(=O)c1cc(cc(Cc2ccccc2)n1)C(=O)N[CH]3C[CH]3C
OpenEye OEToolkits 2.0.7	CC1CC1NC(=O)c2cc(nc(c2)C(=O)NC)Cc3ccccc3

Name:

~{N}2-methyl-~{N}4-[(1~{S},2~{S})-2-methylcyclopropyl]-6-(phenylmethyl)pyridine-2,4-dicarboxamide

ChEMBL:

CHEMBL4849578

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).