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BioLiP

PDB CCD ID: A91
Number of entries in BioLiP: 1
Chemical formula: C17 H15 N5 O2
InChI: InChI=1S/C17H15N5O2/c1-12-10-15(21-16(18)20-12)7-6-13-4-2-3-5-14(13)11-19-22-8-9-24-17(22)23/h2-5,8-10,19H,11H2,1H3,(H2,18,20,21)
InChIKey: ZUJWSOPIDUWELP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341Cc1cc(nc(N)n1)C#Cc2ccccc2CNN3C=COC3=O
OpenEye OEToolkits 1.5.0Cc1cc(nc(n1)N)C#Cc2ccccc2CNN3C=COC3=O
ACDLabs 10.04O=C3OC=CN3NCc2ccccc2C#Cc1nc(nc(c1)C)N
Name:3-({2-[(2-AMINO-6-METHYLPYRIMIDIN-4-YL)ETHYNYL]BENZYL}AMINO)-1,3-OXAZOL-2(3H)-ONE
DrugBank: DB07324
ZINC: ZINC000016052437
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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