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BioLiP

PDB CCD ID: 2OQ
Number of entries in BioLiP: 1
Chemical formula: C19 H20 N6 O
InChI: InChI=1S/C19H20N6O/c1-13-23-15-6-5-14(7-10-19(26)8-3-2-4-9-19)11-16(15)25(13)18-22-12-21-17(20)24-18/h5-6,11-12,26H,2-4,8-9H2,1H3,(H2,20,21,22,24)
InChIKey: RSIUBEYNBJJYTG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1nc2ccc(cc2n1c3ncnc(n3)N)C#CC4(CCCCC4)O
CACTVS 3.385Cc1nc2ccc(cc2n1c3ncnc(N)n3)C#CC4(O)CCCCC4
ACDLabs 12.01n3c2ccc(C#CC1(O)CCCCC1)cc2n(c3C)c4ncnc(n4)N
Name:1-{[1-(4-amino-1,3,5-triazin-2-yl)-2-methyl-1H-benzimidazol-6-yl]ethynyl}cyclohexanol
ChEMBL: CHEMBL3128050
ZINC: ZINC000098208222
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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