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BioLiP

PDB CCD ID: 301
Number of entries in BioLiP: 1
Chemical formula: C10 H11 N5
InChI: InChI=1S/C10H11N5/c1-2-3-4-5-11-9-8-10(13-6-12-8)15-7-14-9/h2-3,5-7H,4H2,1H3,(H,12,13,14,15)/b3-2-,11-5+
InChIKey: ZZNYJUJEPRMVEH-OKBMCRLZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0C\C=C/C\C=N\c1c2c([nH]cn2)ncn1
OpenEye OEToolkits 1.5.0CC=CCC=Nc1c2c([nH]cn2)ncn1
CACTVS 3.341C\C=C/CC=Nc1ncnc2[nH]cnc12
ACDLabs 10.04n1c(\N=C\C\C=C/C)c2ncnc2nc1
CACTVS 3.341CC=CCC=Nc1ncnc2[nH]cnc12
Name:N6-(penta-2,3-dienyl)adenine;
N-[(1E,3Z)-pent-3-en-1-ylidene]-9H-purin-6-amine
ZINC: ZINC000103524914
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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