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BioLiP

PDB CCD ID: 31W
Number of entries in BioLiP: 1
Chemical formula: C21 H18 F3 N3 O2 S
InChI: InChI=1S/C21H18F3N3O2S/c22-21(23,24)29-18-8-4-16(5-9-18)26-20(28)27(17-6-7-17)13-14-2-1-3-15(12-14)19-25-10-11-30-19/h1-5,8-12,17H,6-7,13H2,(H,26,28)
InChIKey: VXBUABPTAFKXED-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1cc(cc(c1)c2nccs2)CN(C3CC3)C(=O)Nc4ccc(cc4)OC(F)(F)F
ACDLabs 12.01FC(F)(F)Oc1ccc(cc1)NC(=O)N(C2CC2)Cc3cccc(c3)c4nccs4
CACTVS 3.385FC(F)(F)Oc1ccc(NC(=O)N(Cc2cccc(c2)c3sccn3)C4CC4)cc1
Name:1-cyclopropyl-1-[3-(1,3-thiazol-2-yl)benzyl]-3-[4-(trifluoromethoxy)phenyl]urea
ChEMBL: CHEMBL3298269
ZINC: ZINC000098208378
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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