SEQ2FUN

BioLiP

PDB CCD ID: A1JHT
Number of entries in BioLiP: 1
Chemical formula: C12 H14 N6 O6 S
InChI: InChI=1S/C12H14N6O6S/c13-4-12(8-2-1-6-11(14)16-5-17-18(6)8)10(20)9(19)7(24-12)3-23-25(15,21)22/h1-2,5,7,9-10,19-20H,3H2,(H2,14,16,17)(H2,15,21,22)/t7-,9-,10-,12+/m1/s1
InChIKey: FJNCCAYUKRYYJP-LTGWCKQJSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(n2c1c(ncn2)N)C3(C(C(C(O3)COS(=O)(=O)N)O)O)C#N
OpenEye OEToolkits 2.0.7c1cc(n2c1c(ncn2)N)[C@]3([C@@H]([C@@H]([C@H](O3)COS(=O)(=O)N)O)O)C#N
CACTVS 3.385Nc1ncnn2c1ccc2[C@@]3(O[C@H](CO[S](N)(=O)=O)[C@@H](O)[C@H]3O)C#N
CACTVS 3.385Nc1ncnn2c1ccc2[C]3(O[CH](CO[S](N)(=O)=O)[CH](O)[CH]3O)C#N
Name:[(2~{R},3~{S},4~{R},5~{R})-5-(4-azanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-bis(oxidanyl)oxolan-2-yl]methyl sulfamate
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).