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BioLiP

PDB CCD ID: DX7
Number of entries in BioLiP: 4
Chemical formula: C13 H9 N5 O
InChI: InChI=1S/C13H9N5O/c14-6-8-9-11(17-13(15)18-12(9)19)16-10(8)7-4-2-1-3-5-7/h1-5H,(H4,15,16,17,18,19)
InChIKey: VQYNAWQVXOOXHS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)c2c(c3c([nH]2)N=C(NC3=O)N)C#N
CACTVS 3.341NC1=Nc2[nH]c(c3ccccc3)c(C#N)c2C(=O)N1
ACDLabs 10.04N#Cc1c(nc2N=C(NC(=O)c12)N)c3ccccc3
Name:2-amino-4-oxo-6-phenyl-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
ChEMBL: CHEMBL578160
ZINC: ZINC000045300976
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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