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BioLiP

PDB CCD ID: A1AE7
Number of entries in BioLiP: 8
Chemical formula: C20 H21 F N6
InChI: InChI=1S/C20H21FN6/c21-15-2-3-16-17(13-23-19(16)12-15)14-1-4-18-20(11-14)27(25-24-18)10-9-26-7-5-22-6-8-26/h1-4,11-13,22-23H,5-10H2
InChIKey: NWBMXBXPSXUWBK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc2c(cc1c3c[nH]c4c3ccc(c4)F)n(nn2)CCN5CCNCC5
CACTVS 3.385Fc1ccc2c([nH]cc2c3ccc4nnn(CCN5CCNCC5)c4c3)c1
ACDLabs 12.01Fc1cc2[NH]cc(c3ccc4nnn(CCN5CCNCC5)c4c3)c2cc1
Name:(6M)-6-(6-fluoro-1H-indol-3-yl)-1-[2-(piperazin-1-yl)ethyl]-1H-benzotriazole
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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