SEQ2FUN

BioLiP

PDB CCD ID: GBE
Number of entries in BioLiP: 1
Chemical formula: C15 H30 N2 O9 S
InChI: InChI=1S/C15H30N2O9S/c18-10-11-12(19)13(20)14(21)15(26-11)25-8-7-17-5-3-16(4-6-17)2-1-9-27(22,23)24/h11-15,18-21H,1-10H2,(H,22,23,24)/t11-,12-,13+,14-,15-/m1/s1
InChIKey: DAJNLGJHGLHERP-UXXRCYHCSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.2C1CN(CCN1CCCS(=O)(=O)O)CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
ACDLabs 12.01O=S(=O)(O)CCCN2CCN(CCOC1OC(C(O)C(O)C1O)CO)CC2
OpenEye OEToolkits 1.7.2C1CN(CCN1CCCS(=O)(=O)O)CCOC2C(C(C(C(O2)CO)O)O)O
CACTVS 3.370OC[CH]1O[CH](OCCN2CCN(CCC[S](O)(=O)=O)CC2)[CH](O)[CH](O)[CH]1O
CACTVS 3.370OC[C@H]1O[C@@H](OCCN2CCN(CCC[S](O)(=O)=O)CC2)[C@H](O)[C@@H](O)[C@@H]1O
Name:3-{4-[2-(beta-D-glucopyranosyloxy)ethyl]piperazin-1-yl}propane-1-sulfonic acid
ZINC: ZINC000098208930
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).