BioLiP

PDB

BioLiP

PDB CCD ID:

A1B2L

Number of entries in BioLiP:

Chemical formula:

C15 H17 Br N2 O4

InChI:

InChI=1S/C15H17BrN2O4/c16-11-6-13-12(21-8-22-13)4-10(11)5-14(19)18-3-1-2-9(7-18)15(17)20/h4,6,9H,1-3,5,7-8H2,(H2,17,20)/t9-/m0/s1

InChIKey:

ZWOYLBVAIIBBQA-VIFPVBQESA-N

SMILES:

Software	SMILES
CACTVS 3.385	NC(=O)[C@H]1CCCN(C1)C(=O)Cc2cc3OCOc3cc2Br
OpenEye OEToolkits 3.1.0.0	c1c(c(cc2c1OCO2)Br)CC(=O)N3CCC[C@@H](C3)C(=O)N
OpenEye OEToolkits 3.1.0.0	c1c(c(cc2c1OCO2)Br)CC(=O)N3CCCC(C3)C(=O)N
ACDLabs 14.52	NC(=O)C1CCCN(C1)C(=O)Cc1cc2OCOc2cc1Br
CACTVS 3.385	NC(=O)[CH]1CCCN(C1)C(=O)Cc2cc3OCOc3cc2Br

Name:

(3S)-1-[(6-bromo-2H-1,3-benzodioxol-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).