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BioLiP

PDB CCD ID: 134
Number of entries in BioLiP: 1
Chemical formula: C22 H24 F N3 O2
InChI: InChI=1S/C22H24FN3O2/c1-12-5-2-3-7-19(12)28-20-8-4-6-14(21(20)27)18-10-13-9-15(22(24)25)16(23)11-17(13)26-18/h4,6,8-12,19,26-27H,2-3,5,7H2,1H3,(H3,24,25)/t12-,19-/m0/s1
InChIKey: HUYQYLFFFNSAAX-BUXKBTBVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0[H]N=C(c1cc2cc([nH]c2cc1F)c3cccc(c3O)OC4CCCCC4C)N
ACDLabs 10.04Fc1c(cc2c(c1)nc(c2)c4cccc(OC3CCCCC3C)c4O)C(=[N@H])N
OpenEye OEToolkits 1.5.0[H]/N=C(\c1cc2cc([nH]c2cc1F)c3cccc(c3O)O[C@H]4CCCC[C@@H]4C)/N
CACTVS 3.341C[C@H]1CCCC[C@@H]1Oc2cccc(c2O)c3[nH]c4cc(F)c(cc4c3)C(N)=N
CACTVS 3.341C[CH]1CCCC[CH]1Oc2cccc(c2O)c3[nH]c4cc(F)c(cc4c3)C(N)=N
Name:6-FLUORO-2-[2-HYDROXY-3-(2-METHYL-CYCLOHEXYLOXY)-PHENYL]-1H-INDOLE-5-CARBOXAMIDINE
DrugBank: DB06856
ZINC: ZINC000006494961
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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