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BioLiP

PDB CCD ID: X65
Number of entries in BioLiP: 1
Chemical formula: C14 H14 N4 O5 S
InChI: InChI=1S/C14H14N4O5S/c15-14(19)12-7-10(18(20)21)3-6-13(12)17-8-9-1-4-11(5-2-9)24(16,22)23/h1-7,17H,8H2,(H2,15,19)(H2,16,22,23)
InChIKey: CWGIVRBYIAXEMP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370NC(=O)c1cc(ccc1NCc2ccc(cc2)[S](N)(=O)=O)[N+]([O-])=O
OpenEye OEToolkits 1.7.0c1cc(ccc1CNc2ccc(cc2C(=O)N)[N+](=O)[O-])S(=O)(=O)N
ACDLabs 12.01O=S(=O)(N)c1ccc(cc1)CNc2ccc([N+]([O-])=O)cc2C(=O)N
Name:5-nitro-2-[(4-sulfamoylbenzyl)amino]benzamide
ZINC: ZINC000095920767
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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