BioLiP

PDB

BioLiP

PDB CCD ID:

P77

Number of entries in BioLiP:

Chemical formula:

C20 H24 Cl N3 S

InChI:

InChI=1S/C20H24ClN3S/c1-22-11-13-23(14-12-22)9-4-10-24-17-5-2-3-6-19(17)25-20-8-7-16(21)15-18(20)24/h2-3,5-8,15H,4,9-14H2,1H3

InChIKey:

WIKYUJGCLQQFNW-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.370	CN1CCN(CCCN2c3ccccc3Sc4ccc(Cl)cc24)CC1
ACDLabs 12.01	Clc2cc1N(c3c(Sc1cc2)cccc3)CCCN4CCN(C)CC4
OpenEye OEToolkits 1.7.0	CN1CCN(CC1)CCCN2c3ccccc3Sc4c2cc(cc4)Cl

Name:

2-chloro-10-[3-(4-methylpiperazin-1-yl)propyl]-10H-phenothiazine

ChEMBL:

CHEMBL728

DrugBank:

DB00433

ZINC:

ZINC000019796018

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).