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BioLiP

PDB CCD ID: 34S
Number of entries in BioLiP: 6
Chemical formula: C30 H28 N6 O3
InChI: InChI=1S/C30H28N6O3/c1-38-25-16-19(15-23-17-33-30(32)35-29(23)31)14-21(28(25)39-2)12-13-26(37)36-27(20-8-4-3-5-9-20)24-11-7-6-10-22(24)18-34-36/h3-14,16-18,27H,15H2,1-2H3,(H4,31,32,33,35)/b13-12+/t27-/m0/s1
InChIKey: NFQBNKYRVDDBSW-QSRYBZNWSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370COc1cc(Cc2cnc(N)nc2N)cc(C=CC(=O)N3N=Cc4ccccc4[CH]3c5ccccc5)c1OC
CACTVS 3.370COc1cc(Cc2cnc(N)nc2N)cc(\C=C\C(=O)N3N=Cc4ccccc4[C@@H]3c5ccccc5)c1OC
ACDLabs 12.01O=C(\C=C\c1cc(cc(OC)c1OC)Cc2cnc(nc2N)N)N5N=Cc3ccccc3C5c4ccccc4
OpenEye OEToolkits 1.7.6COc1cc(cc(c1OC)C=CC(=O)N2C(c3ccccc3C=N2)c4ccccc4)Cc5cnc(nc5N)N
OpenEye OEToolkits 1.7.6COc1cc(cc(c1OC)/C=C/C(=O)N2[C@H](c3ccccc3C=N2)c4ccccc4)Cc5cnc(nc5N)N
Name:(2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1S)-1-phenylphthalazin-2(1H)-yl]prop-2-en-1-one;
(S,E)-3-(5-((2,4-diaminopyrimidin-5-yl)methyl)-2,3-dimethoxyphenyl)-1-(1-phenylphthalazin-2(1H)-yl)prop-2-en-1-one
ZINC: ZINC000043100703
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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