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BioLiP

PDB CCD ID: 1SE
Number of entries in BioLiP: 1
Chemical formula: C19 H14 N4 O5
InChI: InChI=1S/C19H14N4O5/c24-17-9-4-12(11-16(17)23(27)28)18(25)21-13-5-7-14(8-6-13)22-19(26)15-3-1-2-10-20-15/h1-11,24H,(H,21,25)(H,22,26)
InChIKey: QFXQBOSIGGGQEW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(Nc2ccc(NC(=O)c1ccc(O)c([N+]([O-])=O)c1)cc2)c3ncccc3
OpenEye OEToolkits 1.7.6c1ccnc(c1)C(=O)Nc2ccc(cc2)NC(=O)c3ccc(c(c3)[N+](=O)[O-])O
CACTVS 3.370Oc1ccc(cc1[N+]([O-])=O)C(=O)Nc2ccc(NC(=O)c3ccccn3)cc2
Name:N-{4-[(4-hydroxy-3-nitrobenzoyl)amino]phenyl}pyridine-2-carboxamide
ChEMBL: CHEMBL3343045
ZINC: ZINC000212413103
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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