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BioLiP

PDB CCD ID: G73
Number of entries in BioLiP: 1
Chemical formula: C23 H21 N7 O
InChI: InChI=1S/C23H21N7O/c1-14-11-16(5-4-10-24)12-15(2)19(14)28-23-29-21-20(25-13-26-21)22(30-23)27-17-6-8-18(31-3)9-7-17/h4-9,11-13H,1-3H3,(H3,25,26,27,28,29,30)/b5-4+
InChIKey: IDEUQSZAIWGGSN-SNAWJCMRSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370COc1ccc(Nc2nc(Nc3c(C)cc(\C=C\C#N)cc3C)nc4nc[nH]c24)cc1
ACDLabs 12.01N#C\C=C\c1cc(c(c(c1)C)Nc2nc(c3c(n2)ncn3)Nc4ccc(OC)cc4)C
OpenEye OEToolkits 1.7.6Cc1cc(cc(c1Nc2nc3c(c(n2)Nc4ccc(cc4)OC)[nH]cn3)C)C=CC#N
OpenEye OEToolkits 1.7.6Cc1cc(cc(c1Nc2nc3c(c(n2)Nc4ccc(cc4)OC)[nH]cn3)C)/C=C/C#N
CACTVS 3.370COc1ccc(Nc2nc(Nc3c(C)cc(C=CC#N)cc3C)nc4nc[nH]c24)cc1
Name:(2E)-3-[4-({6-[(4-methoxyphenyl)amino]-7H-purin-2-yl}amino)-3,5-dimethylphenyl]prop-2-enenitrile
ZINC: ZINC000095921078
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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