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BioLiP

PDB CCD ID: J02
Number of entries in BioLiP: 1
Chemical formula: C14 H17 N5 O6 S
InChI: InChI=1S/C14H17N5O6S/c1-14(2,26(23,24)25)13(20)15-7-11-9-18(17-16-11)8-10-3-5-12(6-4-10)19(21)22/h3-6,9H,7-8H2,1-2H3,(H,15,20)(H,23,24,25)
InChIKey: SEUUEKSOVBZGDT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)(C(=O)NCc1cn(Cc2ccc(cc2)[N+]([O-])=O)nn1)[S](O)(=O)=O
OpenEye OEToolkits 2.0.6CC(C)(C(=O)NCc1cn(nn1)Cc2ccc(cc2)[N+](=O)[O-])S(=O)(=O)O
Name:2-methyl-1-[[1-[(4-nitrophenyl)methyl]-1,2,3-triazol-4-yl]methylamino]-1-oxidanylidene-propane-2-sulfonic acid
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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