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BioLiP

PDB CCD ID: C1H
Number of entries in BioLiP: 1
Chemical formula: C13 H15 N5 O9 S3
InChI: InChI=1S/C13H15N5O9S3/c14-29(22,23)13-16-15-12(28-13)17-30(24,25)10-5-3-4-9(8-10)11(19)26-6-1-2-7-27-18(20)21/h3-5,8H,1-2,6-7H2,(H,15,17)(H2,14,22,23)
InChIKey: QCXYDHYYUCXOLH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1cc(cc(c1)S(=O)(=O)Nc2nnc(s2)S(=O)(=O)N)C(=O)OCCCCO[N+](=O)[O-]
CACTVS 3.370N[S](=O)(=O)c1sc(N[S](=O)(=O)c2cccc(c2)C(=O)OCCCCO[N+]([O-])=O)nn1
ACDLabs 12.01O=S(=O)(c1nnc(s1)NS(=O)(=O)c2cc(C(=O)OCCCCO[N+]([O-])=O)ccc2)N
Name:4-(nitrooxy)butyl 3-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)sulfamoyl]benzoate
ChEMBL: CHEMBL1738778
ZINC: ZINC000066166852
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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