BioLiP

PDB

BioLiP

PDB CCD ID:

VBE

Number of entries in BioLiP:

Chemical formula:

C20 H25 N3 O3

InChI:

InChI=1S/C20H25N3O3/c1-14-10-17(12-22(4)19(14)25)20(26)23(13-18(24)21-3)11-15(2)16-8-6-5-7-9-16/h5-10,12,15H,11,13H2,1-4H3,(H,21,24)/t15-/m1/s1

InChIKey:

HZVLFNBTVSYMSI-OAHLLOKOSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CNC(=O)CN(C[CH](C)c1ccccc1)C(=O)C2=CN(C)C(=O)C(=C2)C
CACTVS 3.385	CNC(=O)CN(C[C@@H](C)c1ccccc1)C(=O)C2=CN(C)C(=O)C(=C2)C
OpenEye OEToolkits 2.0.7	CC1=CC(=CN(C1=O)C)C(=O)N(CC(C)c2ccccc2)CC(=O)NC
OpenEye OEToolkits 2.0.7	CC1=CC(=CN(C1=O)C)C(=O)N(C[C@@H](C)c2ccccc2)CC(=O)NC

Name:

1,5-dimethyl-N-[2-(methylamino)-2-oxidanylidene-ethyl]-6-oxidanylidene-N-[(2S)-2-phenylpropyl]pyridine-3-carboxamide;
1,5-dimethyl-N-(2-(methylamino)-2-oxoethyl)-6-oxo-N-(2-phenylpropyl)-1,6-dihydropyridine-3-carboxamide

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).