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BioLiP

PDB CCD ID: 8MY
Number of entries in BioLiP: 1
Chemical formula: C15 H13 N7 O
InChI: InChI=1S/C15H13N7O/c16-8-10-1-3-11(4-2-10)18-15-19-13(17)7-14(20-15)22-6-5-12(9-23)21-22/h1-7,23H,9H2,(H3,17,18,19,20)
InChIKey: NMBKNACBCUDEER-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c3(nc(Nc1ccc(C#N)cc1)nc(n2ccc(CO)n2)c3)N
OpenEye OEToolkits 2.0.6c1cc(ccc1C#N)Nc2nc(cc(n2)n3ccc(n3)CO)N
CACTVS 3.385Nc1cc(nc(Nc2ccc(cc2)C#N)n1)n3ccc(CO)n3
Name:4-({4-amino-6-[3-(hydroxymethyl)-1H-pyrazol-1-yl]pyrimidin-2-yl}amino)benzonitrile
ChEMBL: CHEMBL4072814
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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