BioLiP

PDB

BioLiP

PDB CCD ID:

A1B2J

Number of entries in BioLiP:

Chemical formula:

C16 H19 Cl N2 O4

InChI:

InChI=1S/C16H19ClN2O4/c17-12-8-14-13(22-4-5-23-14)6-11(12)7-15(20)19-3-1-2-10(9-19)16(18)21/h6,8,10H,1-5,7,9H2,(H2,18,21)/t10-/m0/s1

InChIKey:

JLLIPNXJKWLVDW-JTQLQIEISA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	c1c(c(cc2c1OCCO2)Cl)CC(=O)N3CCCC(C3)C(=O)N
CACTVS 3.385	NC(=O)[C@H]1CCCN(C1)C(=O)Cc2cc3OCCOc3cc2Cl
ACDLabs 14.52	NC(=O)C1CCCN(C1)C(=O)Cc1cc2OCCOc2cc1Cl
OpenEye OEToolkits 3.1.0.0	c1c(c(cc2c1OCCO2)Cl)CC(=O)N3CCC[C@@H](C3)C(=O)N
CACTVS 3.385	NC(=O)[CH]1CCCN(C1)C(=O)Cc2cc3OCCOc3cc2Cl

Name:

(3S)-1-[(7-chloro-2,3-dihydro-1,4-benzodioxin-6-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).