BioLiP

PDB

BioLiP

PDB CCD ID:

ULE

Number of entries in BioLiP:

Chemical formula:

C19 H21 N3 O2

InChI:

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

InChIKey:

VGUKTEKHFHLCSV-LBPRGKRZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C[C@@H](c1ccccc1)c2cc(cc(n2)C(=O)NC)C(=O)NC3CC3
CACTVS 3.385	CNC(=O)c1cc(cc(n1)[C@@H](C)c2ccccc2)C(=O)NC3CC3
CACTVS 3.385	CNC(=O)c1cc(cc(n1)[CH](C)c2ccccc2)C(=O)NC3CC3
OpenEye OEToolkits 2.0.7	CC(c1ccccc1)c2cc(cc(n2)C(=O)NC)C(=O)NC3CC3

Name:

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

ChEMBL:

CHEMBL4860220

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).