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BioLiP

PDB CCD ID: O71
Number of entries in BioLiP: 1
Chemical formula: C25 H24 N4 O4
InChI: InChI=1S/C25H24N4O4/c1-3-20-18(24(26)29-25(27)28-20)9-4-14(2)17-11-19(23-21(12-17)32-13-33-23)16-7-5-15(6-8-16)10-22(30)31/h5-8,11-12,14H,3,10,13H2,1-2H3,(H,30,31)(H4,26,27,28,29)/t14-/m1/s1
InChIKey: DFNOGZMANMBRCF-CQSZACIVSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCc1nc(N)nc(N)c1C#C[C@@H](C)c2cc3OCOc3c(c2)c4ccc(CC(O)=O)cc4
ACDLabs 12.01c4(CC)c(C#CC(c1cc3c(c(c1)c2ccc(cc2)CC(O)=O)OCO3)C)c(nc(n4)N)N
OpenEye OEToolkits 2.0.7CCc1c(c(nc(n1)N)N)C#CC(C)c2cc(c3c(c2)OCO3)c4ccc(cc4)CC(=O)O
OpenEye OEToolkits 2.0.7CCc1c(c(nc(n1)N)N)C#C[C@@H](C)c2cc(c3c(c2)OCO3)c4ccc(cc4)CC(=O)O
CACTVS 3.385CCc1nc(N)nc(N)c1C#C[CH](C)c2cc3OCOc3c(c2)c4ccc(CC(O)=O)cc4
Name:(4-{6-[(2S)-4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl]-2H-1,3-benzodioxol-4-yl}phenyl)acetic acid
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)(download the PDF file).
  • 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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