BioLiP

PDB

BioLiP

PDB CCD ID:

A1BSE

Number of entries in BioLiP:

Chemical formula:

C15 H18 N2 O4

InChI:

InChI=1S/C15H18N2O4/c16-15(19)11-4-2-6-17(8-11)13(18)7-10-3-1-5-12-14(10)21-9-20-12/h1,3,5,11H,2,4,6-9H2,(H2,16,19)/t11-/m0/s1

InChIKey:

NOJSSPFVAUJASA-NSHDSACASA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	c1cc(c2c(c1)OCO2)CC(=O)N3CCCC(C3)C(=O)N
ACDLabs 14.52	NC(=O)C1CCCN(C1)C(=O)Cc1cccc2OCOc12
CACTVS 3.385	NC(=O)[C@H]1CCCN(C1)C(=O)Cc2cccc3OCOc23
CACTVS 3.385	NC(=O)[CH]1CCCN(C1)C(=O)Cc2cccc3OCOc23
OpenEye OEToolkits 3.1.0.0	c1cc(c2c(c1)OCO2)CC(=O)N3CCC[C@@H](C3)C(=O)N

Name:

(3S)-1-[(2H-1,3-benzodioxol-4-yl)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).