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BioLiP

PDB CCD ID: A1AVE
Number of entries in BioLiP: 2
Chemical formula: C27 H37 F N6 O2
InChI: InChI=1S/C27H37FN6O2/c1-5-34(19(2)3)25(35)21-14-20(28)6-7-22(21)36-24-23(29-18-30-31-24)33-16-27(17-33)10-12-32(13-11-27)15-26(4)8-9-26/h6-7,14,18-19H,5,8-13,15-17H2,1-4H3
InChIKey: YMBLOJOTVSUYOD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01CC(C)N(CC)C(=O)c1cc(F)ccc1Oc1nncnc1N1CC2(CCN(CC2)CC2(C)CC2)C1
CACTVS 3.385CCN(C(C)C)C(=O)c1cc(F)ccc1Oc2nncnc2N3CC4(CCN(CC4)CC5(C)CC5)C3
OpenEye OEToolkits 2.0.7CCN(C(C)C)C(=O)c1cc(ccc1Oc2c(ncnn2)N3CC4(C3)CCN(CC4)CC5(CC5)C)F
Name:N-ethyl-5-fluoro-2-[(5-{7-[(1-methylcyclopropyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl}-1,2,4-triazin-6-yl)oxy]-N-(propan-2-yl)benzamide
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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