BioLiP

PDB

BioLiP

PDB CCD ID:

A1BPM

Number of entries in BioLiP:

Chemical formula:

C16 H22 N2 O3

InChI:

InChI=1S/C16H22N2O3/c1-11-7-8-13(16(17)20)10-18(11)15(19)9-12-5-3-4-6-14(12)21-2/h3-6,11,13H,7-10H2,1-2H3,(H2,17,20)/t11-,13+/m1/s1

InChIKey:

XJRJYHVAUXLXKS-YPMHNXCESA-N

SMILES:

Software	SMILES
ACDLabs 14.52	O=C(Cc1ccccc1OC)N1CC(CCC1C)C(N)=O
OpenEye OEToolkits 3.1.0.0	C[C@H]1CC[C@@H](CN1C(=O)Cc2ccccc2OC)C(=O)N
CACTVS 3.385	COc1ccccc1CC(=O)N2C[C@H](CC[C@@H]2C)C(N)=O
OpenEye OEToolkits 3.1.0.0	CC1CCC(CN1C(=O)Cc2ccccc2OC)C(=O)N
CACTVS 3.385	COc1ccccc1CC(=O)N2C[CH](CC[CH]2C)C(N)=O

Name:

(3S,6R)-1-[(2-methoxyphenyl)acetyl]-6-methylpiperidine-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).