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BioLiP

PDB CCD ID: 5PF
Number of entries in BioLiP: 2
Chemical formula: C18 H21 F N2 O
InChI: InChI=1S/C18H21FN2O/c19-14-8-4-7-13-16-10-20-11-21(16)15(18(13)14)9-17(22)12-5-2-1-3-6-12/h4,7-8,10-12,15,17,22H,1-3,5-6,9H2/t15-,17+/m0/s1
InChIKey: AKOIXTSNUPHRQM-DOTOQJQBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4c1cc-2c(c(c1)F)C(n3c2cnc3)CC(C4CCCCC4)O
OpenEye OEToolkits 2.0.4c1cc-2c(c(c1)F)[C@@H](n3c2cnc3)C[C@H](C4CCCCC4)O
CACTVS 3.385O[C@H](C[C@@H]1n2cncc2c3cccc(F)c13)C4CCCCC4
CACTVS 3.385O[CH](C[CH]1n2cncc2c3cccc(F)c13)C4CCCCC4
Name:(1~{R})-1-cyclohexyl-2-[(5~{S})-6-fluoranyl-5~{H}-imidazo[1,5-b]isoindol-5-yl]ethanol
ZINC: ZINC000205776672
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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