BioLiP

PDB

BioLiP

PDB CCD ID:

A1BN6

Number of entries in BioLiP:

Chemical formula:

C15 H21 N3 O3

InChI:

InChI=1S/C15H21N3O3/c1-9-6-10(2)17-15(21)12(9)7-13(19)18-5-3-4-11(8-18)14(16)20/h6,11H,3-5,7-8H2,1-2H3,(H2,16,20)(H,17,21)/t11-/m0/s1

InChIKey:

BAOPJNLBCKGSSV-NSHDSACASA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	CC1=CC(=C(C(=O)N1)CC(=O)N2CCC[C@@H](C2)C(=O)N)C
CACTVS 3.385	CC1=CC(=C(CC(=O)N2CCC[C@@H](C2)C(N)=O)C(=O)N1)C
OpenEye OEToolkits 3.1.0.0	CC1=CC(=C(C(=O)N1)CC(=O)N2CCCC(C2)C(=O)N)C
ACDLabs 14.52	O=C(CC1=C(C)C=C(C)NC1=O)N1CCCC(C1)C(N)=O
CACTVS 3.385	CC1=CC(=C(CC(=O)N2CCC[CH](C2)C(N)=O)C(=O)N1)C

Name:

(3S)-1-[(4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)acetyl]piperidine-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).