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BioLiP

PDB CCD ID: H5I
Number of entries in BioLiP: 1
Chemical formula: C17 H18 F3 N7 O3
InChI: InChI=1S/C17H18F3N7O3/c1-9-8-30-16(28)27(9)12-6-11(23-15(24-12)26-2-4-29-5-3-26)10-7-22-14(21)25-13(10)17(18,19)20/h6-7,9H,2-5,8H2,1H3,(H2,21,22,25)/t9-/m0/s1
InChIKey: FBOZVYXXWXOUOV-VIFPVBQESA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C@H]1COC(=O)N1c2cc(nc(n2)N3CCOCC3)c4cnc(N)nc4C(F)(F)F
OpenEye OEToolkits 2.0.7C[C@H]1COC(=O)N1c2cc(nc(n2)N3CCOCC3)c4cnc(nc4C(F)(F)F)N
CACTVS 3.385C[CH]1COC(=O)N1c2cc(nc(n2)N3CCOCC3)c4cnc(N)nc4C(F)(F)F
OpenEye OEToolkits 2.0.7CC1COC(=O)N1c2cc(nc(n2)N3CCOCC3)c4cnc(nc4C(F)(F)F)N
Name:(4~{S})-3-[6-[2-azanyl-4-(trifluoromethyl)pyrimidin-5-yl]-2-morpholin-4-yl-pyrimidin-4-yl]-4-methyl-1,3-oxazolidin-2-one
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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