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BioLiP

PDB CCD ID: WRV
Number of entries in BioLiP: 1
Chemical formula: C11 H15 F N2 O2
InChI: InChI=1S/C11H15FN2O2/c1-7-3-4-9(5-10(7)12)14-11(16)13-8(2)6-15/h3-5,8,15H,6H2,1-2H3,(H2,13,14,16)/t8-/m0/s1
InChIKey: ONARABRJRRBWJE-QMMMGPOBSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C@@H](CO)NC(=O)Nc1ccc(C)c(F)c1
OpenEye OEToolkits 2.0.7Cc1ccc(cc1F)NC(=O)NC(C)CO
CACTVS 3.385C[CH](CO)NC(=O)Nc1ccc(C)c(F)c1
ACDLabs 12.01N(C(C)CO)C(Nc1ccc(c(c1)F)C)=O
OpenEye OEToolkits 2.0.7Cc1ccc(cc1F)NC(=O)N[C@@H](C)CO
Name:N-(3-fluoro-4-methylphenyl)-N'-[(2S)-1-hydroxypropan-2-yl]urea
ZINC: ZINC000040526072
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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