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BioLiP

PDB CCD ID: P77
Number of entries in BioLiP: 17
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:
SoftwareSMILES
CACTVS 3.370CN1CCN(CCCN2c3ccccc3Sc4ccc(Cl)cc24)CC1
ACDLabs 12.01Clc2cc1N(c3c(Sc1cc2)cccc3)CCCN4CCN(C)CC4
OpenEye OEToolkits 1.7.0CN1CCN(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, Peter L 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).

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