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BioLiP

PDB CCD ID: I14
Number of entries in BioLiP: 2
Chemical formula: C20 H21 N5 O2
InChI: InChI=1S/C20H21N5O2/c1-13-4-7-17(24-14(2)26)10-15(13)5-6-16-11-25(8-9-27-3)20-18(16)19(21)22-12-23-20/h4,7,10-12H,8-9H2,1-3H3,(H,24,26)(H2,21,22,23)
InChIKey: JQKPZHMYPLLZEN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c3(N)c1c(n(CCOC)cc1C#Cc2c(ccc(c2)NC(C)=O)C)ncn3
CACTVS 3.385COCCn1cc(C#Cc2cc(NC(C)=O)ccc2C)c3c(N)ncnc13
OpenEye OEToolkits 2.0.7Cc1ccc(cc1C#Cc2cn(c3c2c(ncn3)N)CCOC)NC(=O)C
Name:N-(3-{[4-amino-7-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl}-4-methylphenyl)acetamide
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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