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BioLiP Library

PDB CCD ID: 4R5
Number of entries in BioLiP: 1
Chemical formula: C17 H13 F2 N3 O2 S
InChI: InChI=1S/C17H13F2N3O2S/c1-24-12-4-2-3-10(5-12)11-6-13(18)16(14(19)7-11)22-17(23)21-15-8-20-9-25-15/h2-9H,1H3,(H2,21,22,23)
InChIKey: FLPJNPHNEKGCBD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c1(cncs1)NC(=O)Nc2c(cc(cc2F)c3cccc(c3)OC)F
CACTVS 3.385COc1cccc(c1)c2cc(F)c(NC(=O)Nc3scnc3)c(F)c2
OpenEye OEToolkits 1.9.2COc1cccc(c1)c2cc(c(c(c2)F)NC(=O)Nc3cncs3)F
Name:1-(3,5-difluoro-3'-methoxybiphenyl-4-yl)-3-(1,3-thiazol-5-yl)urea
ZINC: ZINC000584904885
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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