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BioLiP

PDB CCD ID: LKP
Number of entries in BioLiP: 2
Chemical formula: C18 H21 F N2 O2
InChI: InChI=1S/C18H21FN2O2/c19-14-3-1-2-13-16-9-20-10-21(16)15(18(13)14)8-17(23)11-4-6-12(22)7-5-11/h1-3,9-12,15,17,22-23H,4-8H2/t11-,12-,15-,17+/m0/s1
InChIKey: YGACXVRLDHEXKY-WXRXAMBDSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc-2c(c(c1)F)C(n3c2cnc3)CC(C4CCC(CC4)O)O
ACDLabs 12.01c23C(CC(O)C1CCC(CC1)O)n4c(c2cccc3F)cnc4
OpenEye OEToolkits 2.0.7c1cc-2c(c(c1)F)[C@@H](n3c2cnc3)C[C@H](C4CCC(CC4)O)O
CACTVS 3.385O[CH]1CC[CH](CC1)[CH](O)C[CH]2n3cncc3c4cccc(F)c24
CACTVS 3.385O[C@H]1CC[C@@H](CC1)[C@H](O)C[C@@H]2n3cncc3c4cccc(F)c24
Name:trans-4-{(1R)-2-[(5S)-6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]-1-hydroxyethyl}cyclohexan-1-ol;
Navoximod
ChEMBL: CHEMBL3989951
DrugBank: DB15439
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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