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BioLiP

PDB CCD ID: KVJ
Number of entries in BioLiP: 1
Chemical formula: C18 H20 F3 N7 O4
InChI: InChI=1S/C18H20F3N7O4/c1-9-12(8-29)28(17(30)32-9)13-6-11(24-16(25-13)27-2-4-31-5-3-27)10-7-23-15(22)26-14(10)18(19,20)21/h6-7,9,12,29H,2-5,8H2,1H3,(H2,22,23,26)/t9-,12+/m1/s1
InChIKey: IEYOHYVYEJVEJJ-SKDRFNHKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C@H]1OC(=O)N([C@H]1CO)c2cc(nc(n2)N3CCOCC3)c4cnc(N)nc4C(F)(F)F
OpenEye OEToolkits 2.0.7C[C@@H]1[C@@H](N(C(=O)O1)c2cc(nc(n2)N3CCOCC3)c4cnc(nc4C(F)(F)F)N)CO
OpenEye OEToolkits 2.0.7CC1C(N(C(=O)O1)c2cc(nc(n2)N3CCOCC3)c4cnc(nc4C(F)(F)F)N)CO
ACDLabs 12.01FC(F)(F)c1nc(N)ncc1c1nc(nc(c1)N1C(=O)OC(C)C1CO)N1CCOCC1
CACTVS 3.385C[CH]1OC(=O)N([CH]1CO)c2cc(nc(n2)N3CCOCC3)c4cnc(N)nc4C(F)(F)F
Name:(4S,5R)-3-[2'-amino-2-(morpholin-4-yl)-4'-(trifluoromethyl)[4,5'-bipyrimidin]-6-yl]-4-(hydroxymethyl)-5-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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