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BioLiP

PDB CCD ID: JMW
Number of entries in BioLiP: 1
Chemical formula: C20 H19 Cl N4 O S
InChI: InChI=1S/C20H19ClN4OS/c21-14-1-4-19-18(9-14)23-20(27-19)25-7-5-24(6-8-25)12-13-11-22-17-3-2-15(26)10-16(13)17/h1-4,9-11,22,26H,5-8,12H2
InChIKey: HPPQAIGIZOCWPQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc2c(cc1O)c(c[nH]2)CN3CCN(CC3)c4nc5cc(ccc5s4)Cl
CACTVS 3.385Oc1ccc2[nH]cc(CN3CCN(CC3)c4sc5ccc(Cl)cc5n4)c2c1
Name:3-[[4-(5-chloranyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methyl]-1~{H}-indol-5-ol
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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