BioLiP

PDB

BioLiP

PDB CCD ID:

A1BPN

Number of entries in BioLiP:

Chemical formula:

C16 H22 N2 O4

InChI:

InChI=1S/C16H22N2O4/c1-21-13-6-5-11(14(9-13)22-2)8-15(19)18-7-3-4-12(10-18)16(17)20/h5-6,9,12H,3-4,7-8,10H2,1-2H3,(H2,17,20)/t12-/m0/s1

InChIKey:

QQFWJWWIQVMKHZ-LBPRGKRZSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1ccc(CC(=O)N2CCC[CH](C2)C(N)=O)c(OC)c1
OpenEye OEToolkits 3.1.0.0	COc1ccc(c(c1)OC)CC(=O)N2CCCC(C2)C(=O)N
OpenEye OEToolkits 3.1.0.0	COc1ccc(c(c1)OC)CC(=O)N2CCC[C@@H](C2)C(=O)N
CACTVS 3.385	COc1ccc(CC(=O)N2CCC[C@@H](C2)C(N)=O)c(OC)c1
ACDLabs 14.52	O=C(Cc1ccc(OC)cc1OC)N1CCCC(C1)C(N)=O

Name:

(3S)-1-[(2,4-dimethoxyphenyl)acetyl]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).