BioLiP

PDB

BioLiP

PDB CCD ID:

A1AAU

Number of entries in BioLiP:

Chemical formula:

C20 H22 N4 O3

InChI:

InChI=1S/C20H22N4O3/c1-13-7-8-17(14-5-3-2-4-6-14)24(12-13)20(27)19(26)23-16-9-15(18(21)25)10-22-11-16/h2-6,9-11,13,17H,7-8,12H2,1H3,(H2,21,25)(H,23,26)/t13-,17+/m0/s1

InChIKey:

WOYROHAMDDQRBO-SUMWQHHRSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	CC1CCC(c2ccccc2)N(C1)C(=O)C(=O)Nc1cc(cnc1)C(N)=O
OpenEye OEToolkits 2.0.7	CC1CCC(N(C1)C(=O)C(=O)Nc2cc(cnc2)C(=O)N)c3ccccc3
OpenEye OEToolkits 2.0.7	C[C@H]1CC[C@@H](N(C1)C(=O)C(=O)Nc2cc(cnc2)C(=O)N)c3ccccc3
CACTVS 3.385	C[CH]1CC[CH](N(C1)C(=O)C(=O)Nc2cncc(c2)C(N)=O)c3ccccc3
CACTVS 3.385	C[C@H]1CC[C@@H](N(C1)C(=O)C(=O)Nc2cncc(c2)C(N)=O)c3ccccc3

Name:

5-{2-[(2R,5S)-5-methyl-2-phenylpiperidin-1-yl](oxo)acetamido}pyridine-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).