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BioLiP

PDB CCD ID: UA4
Number of entries in BioLiP: 2
Chemical formula: C25 H27 F2 N5 O3
InChI: InChI=1S/C25H27F2N5O3/c1-4-18-21(22(28)31-24(29)30-18)14-6-7-20-19(10-14)32(8-5-9-34-3)23(33)25(2,35-20)15-11-16(26)13-17(27)12-15/h6-7,10-13H,4-5,8-9H2,1-3H3,(H4,28,29,30,31)/t25-/m0/s1
InChIKey: UAXNNGUDPWZOKX-VWLOTQADSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CCc1nc(N)nc(N)c1c2ccc3O[C](C)(C(=O)N(CCCOC)c3c2)c4cc(F)cc(F)c4
OpenEye OEToolkits 1.5.0CCc1c(c(nc(n1)N)N)c2ccc3c(c2)N(C(=O)[C@](O3)(C)c4cc(cc(c4)F)F)CCCOC
OpenEye OEToolkits 1.5.0CCc1c(c(nc(n1)N)N)c2ccc3c(c2)N(C(=O)C(O3)(C)c4cc(cc(c4)F)F)CCCOC
CACTVS 3.341CCc1nc(N)nc(N)c1c2ccc3O[C@](C)(C(=O)N(CCCOC)c3c2)c4cc(F)cc(F)c4
ACDLabs 10.04Fc1cc(cc(F)c1)C4(Oc3ccc(c2c(nc(nc2N)N)CC)cc3N(C4=O)CCCOC)C
Name:(2S)-6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-2-(3,5-DIFLUOROPHENYL)-4-(3-METHOXYPROPYL)-2-METHYL-2H-1,4-BENZOXAZIN-3(4H)-ONE
ZINC: ZINC000014966349
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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