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BioLiP

PDB CCD ID: 13V
Number of entries in BioLiP: 4
Chemical formula: C20 H22 N4 O3
InChI: InChI=1S/C20H22N4O3/c1-20(2,25)7-6-13-4-5-16-14(10-13)15(11-22-16)18-17(27-9-8-26-3)12-23-19(21)24-18/h4-5,10-12,22,25H,8-9H2,1-3H3,(H2,21,23,24)
InChIKey: ZZIZLABGKZWVAW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370COCCOc1cnc(N)nc1c2c[nH]c3ccc(cc23)C#CC(C)(C)O
ACDLabs 12.01O(C)CCOc3cnc(nc3c2c1cc(C#CC(O)(C)C)ccc1nc2)N
OpenEye OEToolkits 1.7.6CC(C)(C#Cc1ccc2c(c1)c(c[nH]2)c3c(cnc(n3)N)OCCOC)O
Name:4-{3-[2-amino-5-(2-methoxyethoxy)pyrimidin-4-yl]-1H-indol-5-yl}-2-methylbut-3-yn-2-ol
ChEMBL: CHEMBL2334589
ZINC: ZINC000095589262
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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