SEQ2FUN

BioLiP

PDB CCD ID: 71I
Number of entries in BioLiP: 2
Chemical formula: C11 H20 N2 O4 S
InChI: InChI=1S/C11H20N2O4S/c1-2-3-4-12-11-13-7-9(16)8(15)6(5-14)17-10(7)18-11/h6-10,14-16H,2-5H2,1H3,(H,12,13)/t6-,7-,8-,9-,10-/m1/s1
InChIKey: KFNMCGAJIQGULW-VVULQXIFSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCCNC1=N[CH]2[CH](O)[CH](O)[CH](CO)O[CH]2S1
OpenEye OEToolkits 1.7.6CCCCNC1=NC2C(C(C(OC2S1)CO)O)O
OpenEye OEToolkits 1.7.6CCCCNC1=N[C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2S1)CO)O)O
CACTVS 3.385CCCCNC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2S1
Name:(3~{a}~{R},5~{R},6~{S},7~{R},7~{a}~{R})-2-(butylamino)-5-(hydroxymethyl)-5,6,7,7~{a}-tetrahydro-3~{a}~{H}-pyrano[3,2-d] [1,3]thiazole-6,7-diol;
Butylaminothiazoline
ZINC: ZINC000117472304
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).