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BioLiP

PDB CCD ID: LJT
Number of entries in BioLiP: 2
Chemical formula: C23 H30 Cl N3 O3 S
InChI: InChI=1S/C23H30ClN3O3S/c1-29-20-15-19-23(16-21(20)30-2)31-22-5-4-17(24)14-18(22)27(19)7-3-6-25-8-10-26(11-9-25)12-13-28/h4-5,14-16,28H,3,6-13H2,1-2H3
InChIKey: GKWVWOUUPIERSK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7COc1cc2c(cc1OC)Sc3ccc(cc3N2CCCN4CCN(CC4)CCO)Cl
CACTVS 3.385COc1cc2Sc3ccc(Cl)cc3N(CCCN4CCN(CCO)CC4)c2cc1OC
Name:2-[4-[3-(8-chloranyl-2,3-dimethoxy-phenothiazin-10-yl)propyl]piperazin-1-yl]ethanol
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)(download the PDF file).
  • 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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