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BioLiP

PDB CCD ID: ZVT
Number of entries in BioLiP: 2
Chemical formula: C20 H20 Cl F N4 O2 S
InChI: InChI=1S/C20H20ClFN4O2S/c1-13(23-19(27)16-5-3-4-6-17(16)21)18-24-25-20(26(18)2)29-12-11-28-15-9-7-14(22)8-10-15/h3-10,13H,11-12H2,1-2H3,(H,23,27)/t13-/m0/s1
InChIKey: AJRDSERGUKXARL-ZDUSSCGKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC(c1nnc(n1C)SCCOc2ccc(cc2)F)NC(=O)c3ccccc3Cl
ACDLabs 12.01Clc1ccccc1C(=O)NC(c3nnc(SCCOc2ccc(F)cc2)n3C)C
OpenEye OEToolkits 1.9.2C[C@@H](c1nnc(n1C)SCCOc2ccc(cc2)F)NC(=O)c3ccccc3Cl
CACTVS 3.385C[CH](NC(=O)c1ccccc1Cl)c2nnc(SCCOc3ccc(F)cc3)n2C
CACTVS 3.385C[C@H](NC(=O)c1ccccc1Cl)c2nnc(SCCOc3ccc(F)cc3)n2C
Name:2-chloro-N-[1-(5-{[2-(4-fluorophenoxy)ethyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)ethyl]benzamide
ZINC: ZINC000095920543
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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