BioLiP

PDB

BioLiP

PDB CCD ID:

A1BRF

Number of entries in BioLiP:

Chemical formula:

C16 H20 N2 O3

InChI:

InChI=1S/C16H20N2O3/c17-16(20)12-5-6-15(19)18(10-12)9-11-7-8-21-14-4-2-1-3-13(11)14/h1-4,11-12H,5-10H2,(H2,17,20)/t11-,12+/m1/s1

InChIKey:

OIEVYMFVQRAVHG-NEPJUHHUSA-N

SMILES:

Software	SMILES
CACTVS 3.385	NC(=O)[CH]1CCC(=O)N(C1)C[CH]2CCOc3ccccc23
CACTVS 3.385	NC(=O)[C@H]1CCC(=O)N(C1)C[C@H]2CCOc3ccccc23
ACDLabs 14.52	NC(=O)C1CCC(=O)N(C1)CC1CCOc2ccccc21
OpenEye OEToolkits 3.1.0.0	c1ccc2c(c1)C(CCO2)CN3CC(CCC3=O)C(=O)N
OpenEye OEToolkits 3.1.0.0	c1ccc2c(c1)[C@H](CCO2)CN3C[C@H](CCC3=O)C(=O)N

Name:

(3S)-1-{[(4S)-3,4-dihydro-2H-1-benzopyran-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).