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BioLiP

PDB CCD ID: JMT
Number of entries in BioLiP: 2
Chemical formula: C20 H20 N4 O S
InChI: InChI=1S/C20H20N4OS/c25-15-5-6-17-16(11-15)14(12-21-17)13-23-7-9-24(10-8-23)20-22-18-3-1-2-4-19(18)26-20/h1-6,11-12,21,25H,7-10,13H2
InChIKey: RXEWNCAVTJMLIP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Oc1ccc2[nH]cc(CN3CCN(CC3)c4sc5ccccc5n4)c2c1
OpenEye OEToolkits 2.0.7c1ccc2c(c1)nc(s2)N3CCN(CC3)Cc4c[nH]c5c4cc(cc5)O
Name:3-[[4-(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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