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BioLiP

PDB CCD ID: XZK
Number of entries in BioLiP: 3
Chemical formula: C14 H10 Cl N3 O4
InChI: InChI=1S/C14H10ClN3O4/c15-12-6-5-10(18(21)22)7-11(12)14(20)17-9-3-1-8(2-4-9)13(16)19/h1-7H,(H2,16,19)(H,17,20)
InChIKey: KKGNLIYEFKWUEM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(Nc1ccc(cc1)C(N)=O)c1cc(ccc1Cl)[N+]([O-])=O
OpenEye OEToolkits 2.0.7c1cc(ccc1C(=O)N)NC(=O)c2cc(ccc2Cl)[N+](=O)[O-]
CACTVS 3.385NC(=O)c1ccc(NC(=O)c2cc(ccc2Cl)[N+]([O-])=O)cc1
Name:N-(4-carbamoylphenyl)-2-chloro-5-nitrobenzamide
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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