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BioLiP

PDB CCD ID: I90
Number of entries in BioLiP: 1
Chemical formula: C25 H20 N6 O3
InChI: InChI=1S/C25H20N6O3/c1-29-16-21(15-27-29)20-12-19-11-17(5-6-23(19)26-14-20)9-10-30-25(32)8-7-24(28-30)18-3-2-4-22(13-18)31(33)34/h2-8,11-16H,9-10H2,1H3
InChIKey: CLULHEURWZPEMA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cn1cc(cn1)c2cc3cc(ccc3nc2)CCN4C(=O)C=CC(=N4)c5cccc(c5)[N+](=O)[O-]
CACTVS 3.385Cn1cc(cn1)c2cnc3ccc(CCN4N=C(C=CC4=O)c5cccc(c5)[N+]([O-])=O)cc3c2
Name:2-[2-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]-6-(3-nitrophenyl)pyridazin-3-one
ChEMBL: CHEMBL5175646
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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