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BioLiP Library

PDB CCD ID: AH7
Number of entries in BioLiP: 4
Chemical formula: C17 H18 F2 N4 O2
InChI: InChI=1S/C17H18F2N4O2/c18-17(19)8-6-16(7-9-17,13-4-2-1-3-5-13)22-15-20-10-12(11-21-15)14(24)23-25/h1-5,10-11,25H,6-9H2,(H,23,24)(H,20,21,22)
InChIKey: MRWCVKLVSWYIFO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc(cc1)C2(CCC(CC2)(F)F)Nc3ncc(cn3)C(=O)NO
ACDLabs 12.01C2(Nc1ncc(cn1)C(NO)=O)(CCC(CC2)(F)F)c3ccccc3
CACTVS 3.385ONC(=O)c1cnc(NC2(CCC(F)(F)CC2)c3ccccc3)nc1
Name:2-[(4,4-difluoro-1-phenylcyclohexyl)amino]-N-hydroxypyrimidine-5-carboxamide
ChEMBL: CHEMBL3935992

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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