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BioLiP

PDB CCD ID: ZVX
Number of entries in BioLiP: 2
Chemical formula: C20 H19 F3 N4 O2 S
InChI: InChI=1S/C20H19F3N4O2S/c1-12(24-19(28)17-15(22)4-3-5-16(17)23)18-25-26-20(27(18)2)30-11-10-29-14-8-6-13(21)7-9-14/h3-9,12H,10-11H2,1-2H3,(H,24,28)/t12-/m0/s1
InChIKey: OUIZIUPLGXONEI-LBPRGKRZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC(c1nnc(n1C)SCCOc2ccc(cc2)F)NC(=O)c3c(cccc3F)F
CACTVS 3.385C[C@H](NC(=O)c1c(F)cccc1F)c2nnc(SCCOc3ccc(F)cc3)n2C
OpenEye OEToolkits 1.9.2C[C@@H](c1nnc(n1C)SCCOc2ccc(cc2)F)NC(=O)c3c(cccc3F)F
CACTVS 3.385C[CH](NC(=O)c1c(F)cccc1F)c2nnc(SCCOc3ccc(F)cc3)n2C
ACDLabs 12.01Fc1cccc(F)c1C(=O)NC(c3nnc(SCCOc2ccc(F)cc2)n3C)C
Name:2,6-difluoro-N-[1-(5-{[2-(4-fluorophenoxy)ethyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)ethyl]benzamide
ZINC: ZINC000095920542
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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