BioLiP

PDB

BioLiP

PDB CCD ID:

A1BN2

Number of entries in BioLiP:

Chemical formula:

C15 H21 N3 O3

InChI:

InChI=1S/C15H21N3O3/c1-17(12-7-3-4-8-13(12)21-2)15(20)18-9-5-6-11(10-18)14(16)19/h3-4,7-8,11H,5-6,9-10H2,1-2H3,(H2,16,19)/t11-/m0/s1

InChIKey:

BAFLNQPOAQUAMV-NSHDSACASA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	CN(c1ccccc1OC)C(=O)N2CCC[C@@H](C2)C(=O)N
OpenEye OEToolkits 3.1.0.0	CN(c1ccccc1OC)C(=O)N2CCCC(C2)C(=O)N
CACTVS 3.385	COc1ccccc1N(C)C(=O)N2CCC[CH](C2)C(N)=O
CACTVS 3.385	COc1ccccc1N(C)C(=O)N2CCC[C@@H](C2)C(N)=O
ACDLabs 14.52	O=C(N(C)c1ccccc1OC)N1CCCC(C1)C(N)=O

Name:

(3S)-N~1~-(2-methoxyphenyl)-N~1~-methylpiperidine-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).