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BioLiP

PDB CCD ID: 0U6
Number of entries in BioLiP: 1
Chemical formula: C30 H34 N6 O3
InChI: InChI=1S/C30H34N6O3/c1-6-24-23(29(31)35-30(32)34-24)15-19-14-20(28(39-5)26(16-19)38-4)11-12-27(37)36-25(13-18(2)3)22-10-8-7-9-21(22)17-33-36/h7-14,16-17,25H,6,15H2,1-5H3,(H4,31,32,34,35)/b12-11+/t25-/m0/s1
InChIKey: CWIYQEZJRSEBAE-CJZRDCOESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCc1c(c(nc(n1)N)N)Cc2cc(c(c(c2)OC)OC)C=CC(=O)N3C(c4ccccc4C=N3)C=C(C)C
OpenEye OEToolkits 1.7.6CCc1c(c(nc(n1)N)N)Cc2cc(c(c(c2)OC)OC)/C=C/C(=O)N3[C@H](c4ccccc4C=N3)C=C(C)C
CACTVS 3.370CCc1nc(N)nc(N)c1Cc2cc(OC)c(OC)c(C=CC(=O)N3N=Cc4ccccc4[CH]3C=C(C)C)c2
ACDLabs 12.01O=C(\C=C\c1cc(cc(OC)c1OC)Cc2c(nc(nc2N)N)CC)N4N=Cc3ccccc3C4\C=C(/C)C
CACTVS 3.370CCc1nc(N)nc(N)c1Cc2cc(OC)c(OC)c(\C=C\C(=O)N3N=Cc4ccccc4[C@@H]3C=C(C)C)c2
Name:(2E)-3-{5-[(2,4-diamino-6-ethylpyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1S)-1-(2-methylprop-1-en-1-yl)phthalazin-2(1H)-yl]prop-2-en-1-one
ZINC: ZINC000098207870
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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