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BioLiP

PDB CCD ID: A6N
Number of entries in BioLiP: 1
Chemical formula: C15 H16 N4 O3 S
InChI: InChI=1S/C15H16N4O3S/c16-23(20,21)15-8-6-14(7-9-15)22-11-12-10-19(18-17-12)13-4-2-1-3-5-13/h1-10,20-21H,11,16H2
InChIKey: CAKKFQLFMKZHOH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.5c1ccc(cc1)n2cc(nn2)COc3ccc(cc3)S(N)(O)O
CACTVS 3.385N[S](O)(O)c1ccc(OCc2cn(nn2)c3ccccc3)cc1
Name:4-[[4-[azanyl-bis(oxidanyl)-$l^{4}-sulfanyl]phenoxy]methyl]-1-phenyl-1,2,3-triazole
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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