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BioLiP

PDB CCD ID: CJ7
Number of entries in BioLiP: 1
Chemical formula: C17 H20 F N5 S
InChI: InChI=1S/C17H20FN5S/c1-22-14-6-5-12(18)11-13(14)15-16(22)19-17(21-20-15)24-10-9-23-7-3-2-4-8-23/h5-6,11H,2-4,7-10H2,1H3
InChIKey: PJAMRTSMBXZGCY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cn1c2ccc(cc2c3c1nc(nn3)SCCN4CCCCC4)F
CACTVS 3.385Cn1c2ccc(F)cc2c3nnc(SCCN4CCCCC4)nc13
ACDLabs 12.01c1c2c(ccc1F)n(C)c3nc(nnc23)SCCN4CCCCC4
Name:8-fluoro-5-methyl-3-{[2-(piperidin-1-yl)ethyl]sulfanyl}-5H-[1,2,4]triazino[5,6-b]indole
ChEMBL: CHEMBL1321509
ZINC: ZINC000002436011
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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