BioLiP

PDB

BioLiP

PDB CCD ID:

A1BOR

Number of entries in BioLiP:

Chemical formula:

C14 H16 N2 O4

InChI:

InChI=1S/C14H16N2O4/c15-14(18)10-4-5-12(17)16(7-10)6-9-2-1-3-11-13(9)20-8-19-11/h1-3,10H,4-8H2,(H2,15,18)/t10-/m0/s1

InChIKey:

UTPQMVYOLBXEQO-JTQLQIEISA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	c1cc(c2c(c1)OCO2)CN3C[C@H](CCC3=O)C(=O)N
OpenEye OEToolkits 3.1.0.0	c1cc(c2c(c1)OCO2)CN3CC(CCC3=O)C(=O)N
ACDLabs 14.52	NC(=O)C1CCC(=O)N(C1)Cc1cccc2OCOc12
CACTVS 3.385	NC(=O)[C@H]1CCC(=O)N(C1)Cc2cccc3OCOc23
CACTVS 3.385	NC(=O)[CH]1CCC(=O)N(C1)Cc2cccc3OCOc23

Name:

(3S)-1-[(2H-1,3-benzodioxol-4-yl)methyl]-6-oxopiperidine-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).