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BioLiP

PDB CCD ID: Q0K
Number of entries in BioLiP: 4
Chemical formula: C13 H12 N4 O
InChI: InChI=1S/C13H12N4O/c1-7-2-4-8(5-3-7)9-6-15-11-10(9)12(18)17-13(14)16-11/h2-6H,1H3,(H4,14,15,16,17,18)
InChIKey: ZVGJANRRWBZTJO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C1c2c(cnc2N=C(N)N1)c3ccc(cc3)C
CACTVS 3.385Cc1ccc(cc1)c2c[nH]c3N=C(N)NC(=O)c23
OpenEye OEToolkits 1.7.6Cc1ccc(cc1)c2c[nH]c3c2C(=O)NC(=N3)N
Name:2-amino-5-(p-tolyl)-3H-pyrrolo[2,3-d]pyrimidin-4(7H)-one
ChEMBL: CHEMBL3318496
ZINC: ZINC000222800223
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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