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BioLiP

PDB CCD ID: SB0
Number of entries in BioLiP: 1
Chemical formula: C20 H21 F N4 O2
InChI: InChI=1S/C20H21FN4O2/c1-27-20-22-11-10-17(24-20)19-18(13-2-4-14(21)5-3-13)23-12-25(19)15-6-8-16(26)9-7-15/h2-5,10-12,15-16,26H,6-9H2,1H3/t15-,16-
InChIKey: ZQUSFAUAYSEREK-WKILWMFISA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6COc1nccc(n1)c2c(ncn2C3CCC(CC3)O)c4ccc(cc4)F
ACDLabs 12.01Fc4ccc(c1ncn(c1c2nc(OC)ncc2)C3CCC(O)CC3)cc4
CACTVS 3.370COc1nccc(n1)c2n(cnc2c3ccc(F)cc3)[CH]4CC[CH](O)CC4
CACTVS 3.370COc1nccc(n1)c2n(cnc2c3ccc(F)cc3)[C@@H]4CC[C@@H](O)CC4
Name:trans-4-[4-(4-fluorophenyl)-5-(2-methoxypyrimidin-4-yl)-1H-imidazol-1-yl]cyclohexanol
ChEMBL: CHEMBL97162
ZINC: ZINC000147701032
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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