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BioLiP

PDB CCD ID: DX8
Number of entries in BioLiP: 4
Chemical formula: C14 H11 N5 O2
InChI: InChI=1S/C14H11N5O2/c1-21-8-4-2-7(3-5-8)11-9(6-15)10-12(17-11)18-14(16)19-13(10)20/h2-5H,1H3,(H4,16,17,18,19,20)
InChIKey: XIQVXNJSPIMGQQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341COc1ccc(cc1)c2[nH]c3N=C(N)NC(=O)c3c2C#N
ACDLabs 10.04N#Cc1c(nc2N=C(NC(=O)c12)N)c3ccc(OC)cc3
OpenEye OEToolkits 1.5.0COc1ccc(cc1)c2c(c3c([nH]2)N=C(NC3=O)N)C#N
Name:2-amino-6-(4-methoxyphenyl)-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
ChEMBL: CHEMBL577934
ZINC: ZINC000045300422
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)(download the PDF file).
  • 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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