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BioLiP Library

PDB CCD ID: 8L1
Number of entries in BioLiP: 31
Chemical formula: C22 H20 Cl F3 N4 O2 S
InChI: InChI=1S/C22H20ClF3N4O2S/c1-12(30-32)13-5-4-6-14(9-13)21(2,3)29-20(31)27-15-7-8-17(23)16(10-15)19-28-18(11-33-19)22(24,25)26/h4-11,32H,1-3H3,(H2,27,29,31)/b30-12+
InChIKey: RTMPYAODZXTXJR-PNQUVVCRSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6C/C(=N\O)/c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(c(c2)c3nc(cs3)C(F)(F)F)Cl
OpenEye OEToolkits 2.0.6CC(=NO)c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(c(c2)c3nc(cs3)C(F)(F)F)Cl
CACTVS 3.385C\C(=N/O)c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(Cl)c(c2)c3scc(n3)C(F)(F)F
ACDLabs 12.01c1(cccc(C(\C)=N\O)c1)C(C)(C)NC(=O)Nc2cc(c(cc2)Cl)c3nc(cs3)C(F)(F)F
CACTVS 3.385CC(=NO)c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(Cl)c(c2)c3scc(n3)C(F)(F)F
Name:N-{4-chloro-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenyl}-N'-(2-{3-[(1E)-N-hydroxyethanimidoyl]phenyl}propan-2-yl)urea
ZINC: ZINC000584905510
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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