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BioLiP

PDB CCD ID: OZJ
Number of entries in BioLiP: 4
Chemical formula: C14 H10 N6 O
InChI: InChI=1S/C14H10N6O/c15-5-9-10-12(16)19-14(17)20-13(10)18-11(9)8-3-1-2-7(4-8)6-21/h1-4,6H,(H5,16,17,18,19,20)
InChIKey: GUABVUFADFGUJA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1cc(cc(c1)c2c(c3c(nc(nc3[nH]2)N)N)C#N)C=O
CACTVS 3.385Nc1nc(N)c2c([nH]c(c3cccc(C=O)c3)c2C#N)n1
ACDLabs 12.01O=Cc3cccc(c2c(C#N)c1c(nc(nc1n2)N)N)c3
Name:2,4-diamino-6-(3-formylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
ChEMBL: CHEMBL3318211
ZINC: ZINC000263620479
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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