BioLiP

PDB

BioLiP

PDB CCD ID:

A1BQI

Number of entries in BioLiP:

Chemical formula:

C16 H20 N2 O4

InChI:

InChI=1S/C16H20N2O4/c17-16(20)12-4-2-6-18(10-12)14(19)9-11-3-1-5-13-15(11)22-8-7-21-13/h1,3,5,12H,2,4,6-10H2,(H2,17,20)/t12-/m0/s1

InChIKey:

FRGPDZGWTMZAON-LBPRGKRZSA-N

SMILES:

Software	SMILES
CACTVS 3.385	NC(=O)[CH]1CCCN(C1)C(=O)Cc2cccc3OCCOc23
OpenEye OEToolkits 3.1.0.0	c1cc(c2c(c1)OCCO2)CC(=O)N3CCC[C@@H](C3)C(=O)N
ACDLabs 14.52	NC(=O)C1CCCN(C1)C(=O)Cc1cccc2OCCOc21
OpenEye OEToolkits 3.1.0.0	c1cc(c2c(c1)OCCO2)CC(=O)N3CCCC(C3)C(=O)N
CACTVS 3.385	NC(=O)[C@H]1CCCN(C1)C(=O)Cc2cccc3OCCOc23

Name:

(3S)-1-[(2,3-dihydro-1,4-benzodioxin-5-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).