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BioLiP

PDB CCD ID: IZ9
Number of entries in BioLiP: 4
Chemical formula: C16 H14 N6
InChI: InChI=1S/C16H14N6/c1-9-2-4-10(5-3-9)6-7-12-11(8-17)13-14(18)21-16(19)22-15(13)20-12/h2-7H,1H3,(H5,18,19,20,21,22)/b7-6+
InChIKey: GLTFAKRWNCSEKE-VOTSOKGWSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1ccc(cc1)C=Cc2[nH]c3nc(N)nc(N)c3c2C#N
CACTVS 3.385Cc1ccc(cc1)/C=C/c2[nH]c3nc(N)nc(N)c3c2C#N
OpenEye OEToolkits 1.9.2Cc1ccc(cc1)C=Cc2c(c3c(nc(nc3[nH]2)N)N)C#N
OpenEye OEToolkits 1.9.2Cc1ccc(cc1)/C=C/c2c(c3c(nc(nc3[nH]2)N)N)C#N
ACDLabs 12.01N#Cc2c1c(nc(nc1nc2\C=C\c3ccc(cc3)C)N)N
Name:(E)-2,4-diamino-6-(4-methylstyryl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
ChEMBL: CHEMBL3318214
ZINC: ZINC000222800774
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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