BioLiP

PDB

BioLiP

PDB CCD ID:

A1B08

Number of entries in BioLiP:

Chemical formula:

C16 H22 N4 O3

InChI:

InChI=1S/C16H22N4O3/c1-2-18-15(22)11-5-3-7-13(9-11)19-16(23)20-8-4-6-12(10-20)14(17)21/h3,5,7,9,12H,2,4,6,8,10H2,1H3,(H2,17,21)(H,18,22)(H,19,23)/t12-/m0/s1

InChIKey:

AHABGCZYHXNKLQ-LBPRGKRZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	CCNC(=O)c1cccc(c1)NC(=O)N2CCC[C@@H](C2)C(=O)N
CACTVS 3.385	CCNC(=O)c1cccc(NC(=O)N2CCC[CH](C2)C(N)=O)c1
OpenEye OEToolkits 3.1.0.0	CCNC(=O)c1cccc(c1)NC(=O)N2CCCC(C2)C(=O)N
CACTVS 3.385	CCNC(=O)c1cccc(NC(=O)N2CCC[C@@H](C2)C(N)=O)c1
ACDLabs 14.52	O=C(Nc1cc(ccc1)C(=O)NCC)N1CCCC(C1)C(N)=O

Name:

(3S)-N~1~-[3-(ethylcarbamoyl)phenyl]piperidine-1,3-dicarboxamide

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).