BioLiP

PDB

BioLiP

PDB CCD ID:

RFS

Number of entries in BioLiP:

Chemical formula:

C19 H20 Br N O3

InChI:

InChI=1S/C19H20BrNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2/t14-,17-/m0/s1

InChIKey:

SESIBYYWBYIMLH-YOEHRIQHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(ccc1[C@@H]2CCNC[C@H]2COc3ccc4c(c3)OCO4)Br
ACDLabs 12.01	c4(ccc(C1CCNCC1COc2cc3c(cc2)OCO3)cc4)Br
CACTVS 3.385	Brc1ccc(cc1)[CH]2CCNC[CH]2COc3ccc4OCOc4c3
OpenEye OEToolkits 2.0.7	c1cc(ccc1C2CCNCC2COc3ccc4c(c3)OCO4)Br
CACTVS 3.385	Brc1ccc(cc1)[C@@H]2CCNC[C@H]2COc3ccc4OCOc4c3

Name:

Br-paroxetine;
(3S,4R)-3-{[(2H-1,3-benzodioxol-5-yl)oxy]methyl}-4-(4-bromophenyl)piperidine

ChEMBL:

CHEMBL4848081

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).