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BioLiP

PDB CCD ID: 514
Number of entries in BioLiP: 2
Chemical formula: C14 H11 N4 O2
InChI: InChI=1S/C14H11N4O2/c1-9(19)18-7-11-12(8-18)16-17-13(11)15-14(20)10-5-3-2-4-6-10/h2-7H,8H2,1H3/q+1/b15-13+
InChIKey: SWJVFMCHEFMLDD-FYWRMAATSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.5CC(=O)[N+]1=CC\2=C(C1)N=N/C2=N/C(=O)c3ccccc3
ACDLabs 10.04O=C([N+]3=CC=2C(=N/C(=O)c1ccccc1)\N=NC=2C3)C
CACTVS 3.385
OpenEye OEToolkits 1.7.5		CC(=O)[N+]1=CC2=C(C1)N=NC2=NC(=O)c3ccccc3
Name:(3Z)-5-ACETYL-3-(BENZOYLIMINO)-3,6-DIHYDROPYRROLO[3,4-C]PYRAZOL-5-IUM
ZINC: ZINC000033295964
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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