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BioLiP

PDB CCD ID: 41I
Number of entries in BioLiP: 1
Chemical formula: C17 H12 Cl N3 O3
InChI: InChI=1S/C17H12ClN3O3/c18-11-6-8-13(9-7-11)24-14-10-15(22)21(20-16(14)17(19)23)12-4-2-1-3-5-12/h1-10H,(H2,19,23)
InChIKey: JNJFDMSSDRBEMQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc(cc1)N2C(=O)C=C(C(=N2)C(=O)N)Oc3ccc(cc3)Cl
CACTVS 3.385NC(=O)C1=NN(C(=O)C=C1Oc2ccc(Cl)cc2)c3ccccc3
ACDLabs 12.01Clc3ccc(OC1=CC(=O)N(N=C1C(=O)N)c2ccccc2)cc3
Name:4-(4-chlorophenoxy)-6-oxo-1-phenyl-1,6-dihydropyridazine-3-carboxamide
ZINC: ZINC000001391243
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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