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BioLiP

PDB CCD ID: G5X
Number of entries in BioLiP: 1
Chemical formula: C21 H21 N5 O2
InChI: InChI=1S/C21H21N5O2/c22-19(27)16-13-26(18-7-11-24-20(23)25-18)17-12-14(4-5-15(16)17)6-10-21(28)8-2-1-3-9-21/h4-5,7,11-13,28H,1-3,8-9H2,(H2,22,27)(H2,23,24,25)
InChIKey: SXXLXIJRUAJXGS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc2c(cc1C#CC3(CCCCC3)O)n(cc2C(=O)N)c4ccnc(n4)N
CACTVS 3.385NC(=O)c1cn(c2ccnc(N)n2)c3cc(ccc13)C#CC4(O)CCCCC4
Name:1-(2-azanylpyrimidin-4-yl)-6-[2-(1-oxidanylcyclohexyl)ethynyl]indole-3-carboxamide
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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