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BioLiP

PDB CCD ID: CG
Number of entries in BioLiP: 4
Chemical formula: C11 H14 N6
InChI: InChI=1S/C11H14N6/c12-10(13)8-3-1-2-7-6(8)4-5-9(7)16-17-11(14)15/h1-3H,4-5H2,(H3,12,13)(H4,14,15,17)/b16-9+
InChIKey: CYPGNVSXMAUSJY-CXUHLZMHSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04[N@H]=C(c1cccc\2c1CCC/2=N/NC(=[N@H])N)N
CACTVS 3.341NC(=N)NN=C1CCc2c(cccc12)C(N)=N
OpenEye OEToolkits 1.5.0c1cc2c(c(c1)C(=N)N)CCC2=NNC(=N)N
CACTVS 3.341NC(=N)N/N=C/1CCc2c(cccc/12)C(N)=N
Name:4-AMIDINOINDAN-1-ONE-2'-AMIDINOHYDRAZONE
ChEMBL: CHEMBL65789
ZINC: ZINC000100023874
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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