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BioLiP

PDB CCD ID: 5N8
Number of entries in BioLiP: 4
Chemical formula: C23 H17 F5 N6 O2
InChI: InChI=1S/C23H17F5N6O2/c1-12-10-34-17(29-32-21(34)23(26,27)28)11-33(12)20(36)13-5-4-6-14(9-13)22(24,25)18-15-7-2-3-8-16(15)19(35)31-30-18/h2-9,12H,10-11H2,1H3,(H,31,35)/t12-/m0/s1
InChIKey: SRNBPLVNLYRSLY-LBPRGKRZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C@H]1Cn2c(CN1C(=O)c3cccc(c3)C(F)(F)C4=NNC(=O)c5ccccc45)nnc2C(F)(F)F
OpenEye OEToolkits 2.0.4C[C@H]1Cn2c(nnc2C(F)(F)F)CN1C(=O)c3cccc(c3)C(C4=NNC(=O)c5c4cccc5)(F)F
OpenEye OEToolkits 2.0.4CC1Cn2c(nnc2C(F)(F)F)CN1C(=O)c3cccc(c3)C(C4=NNC(=O)c5c4cccc5)(F)F
CACTVS 3.385C[CH]1Cn2c(CN1C(=O)c3cccc(c3)C(F)(F)C4=NNC(=O)c5ccccc45)nnc2C(F)(F)F
Name:4-[bis(fluoranyl)-[3-[[(6~{S})-6-methyl-3-(trifluoromethyl)-6,8-dihydro-5~{H}-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]carbonyl]phenyl]methyl]-2~{H}-phthalazin-1-one
ChEMBL: CHEMBL3740017
ZINC: ZINC000584904894
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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