BioLiP

PDB

BioLiP

PDB CCD ID:

A1BPE

Number of entries in BioLiP:

Chemical formula:

C22 H26 N2 O2

InChI:

InChI=1S/C22H26N2O2/c23-21(25)19-12-7-15-24(16-19)22(26)20(18-10-5-2-6-11-18)14-13-17-8-3-1-4-9-17/h1-6,8-11,19-20H,7,12-16H2,(H2,23,25)/t19-,20+/m0/s1

InChIKey:

DHDOYBFDPRYWPO-VQTJNVASSA-N

SMILES:

Software	SMILES
CACTVS 3.385	NC(=O)[CH]1CCCN(C1)C(=O)[CH](CCc2ccccc2)c3ccccc3
CACTVS 3.385	NC(=O)[C@H]1CCCN(C1)C(=O)[C@@H](CCc2ccccc2)c3ccccc3
OpenEye OEToolkits 3.1.0.0	c1ccc(cc1)CC[C@@H](c2ccccc2)C(=O)N3CCC[C@@H](C3)C(=O)N
ACDLabs 14.52	O=C(C(CCc1ccccc1)c1ccccc1)N1CCCC(C1)C(N)=O
OpenEye OEToolkits 3.1.0.0	c1ccc(cc1)CCC(c2ccccc2)C(=O)N3CCCC(C3)C(=O)N

Name:

(3S)-1-[(2R)-2,4-diphenylbutanoyl]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).