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BioLiP

PDB CCD ID: 2OO
Number of entries in BioLiP: 1
Chemical formula: C17 H19 N7 O
InChI: InChI=1S/C17H19N7O/c1-4-19-15-22-12-6-5-11(7-8-17(2,3)25)9-13(12)24(15)16-21-10-20-14(18)23-16/h5-6,9-10,25H,4H2,1-3H3,(H,19,22)(H2,18,20,21,23)
InChIKey: NDZPPXQOOUNQTQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCNc1nc2ccc(cc2n1c3ncnc(N)n3)C#CC(C)(C)O
OpenEye OEToolkits 1.7.6CCNc1nc2ccc(cc2n1c3ncnc(n3)N)C#CC(C)(C)O
ACDLabs 12.01n2c1ccc(C#CC(O)(C)C)cc1n(c2NCC)c3ncnc(n3)N
Name:4-[1-(4-amino-1,3,5-triazin-2-yl)-2-(ethylamino)-1H-benzimidazol-6-yl]-2-methylbut-3-yn-2-ol
ChEMBL: CHEMBL3128055
ZINC: ZINC000098208221
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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