BioLiP

PDB

BioLiP

PDB CCD ID:

ULH

Number of entries in BioLiP:

Chemical formula:

C19 H21 N3 O3

InChI:

InChI=1S/C19H21N3O3/c1-12(13-6-4-3-5-7-13)22-11-14(17(23)21-15-8-9-15)10-16(19(22)25)18(24)20-2/h3-7,10-12,15H,8-9H2,1-2H3,(H,20,24)(H,21,23)/t12-/m1/s1

InChIKey:

AYQUCQJYWKQBRS-GFCCVEGCSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C[C@H](c1ccccc1)N2C=C(C=C(C2=O)C(=O)NC)C(=O)NC3CC3
CACTVS 3.385	CNC(=O)C1=CC(=CN([CH](C)c2ccccc2)C1=O)C(=O)NC3CC3
CACTVS 3.385	CNC(=O)C1=CC(=CN([C@H](C)c2ccccc2)C1=O)C(=O)NC3CC3
OpenEye OEToolkits 2.0.7	CC(c1ccccc1)N2C=C(C=C(C2=O)C(=O)NC)C(=O)NC3CC3

Name:

~{N}5-cyclopropyl-~{N}3-methyl-2-oxidanylidene-1-[(1~{R})-1-phenylethyl]pyridine-3,5-dicarboxamide

ChEMBL:

CHEMBL4644310

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).