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BioLiP

PDB CCD ID: 46T
Number of entries in BioLiP: 1
Chemical formula: C13 H20 N2
InChI: InChI=1S/C13H20N2/c1-10(2)14-12-8-6-5-7-9-13(12)15-11(3)4/h5-8,10-11H,9H2,1-4H3/b14-12+,15-13+
InChIKey: WTKTZDHSCKRTLA-QUMQEAAQSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385
OpenEye OEToolkits 1.9.2		CC(C)N=C1CC=CC=CC1=NC(C)C
ACDLabs 12.01N(=C1/C(=N/C(C)C)/C=CC=CC1)\C(C)C
OpenEye OEToolkits 1.9.2CC(C)/N=C/1\CC=CC=C\C1=N/C(C)C
Name:(1E,2E)-N,N'-di(propan-2-yl)cyclohepta-3,5-diene-1,2-diimine
ZINC: ZINC000263621192
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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