SEQ2FUN

BioLiP

PDB CCD ID: SHP
Number of entries in BioLiP: 0
Chemical formula: C20 H29 N O13
InChI: InChI=1S/C20H29NO13/c21-11(18(29)30)7-1-3-8(4-2-7)31-20-17(15(27)13(25)10(6-23)33-20)34-19-16(28)14(26)12(24)9(5-22)32-19/h1-4,9-17,19-20,22-28H,5-6,21H2,(H,29,30)/t9-,10-,11+,12-,13-,14+,15+,16+,17+,19-,20+/m1/s1
InChIKey: PHPOPZGUOBMSPZ-QHJSCRBTSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341N[CH](C(O)=O)c1ccc(O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O)cc1
OpenEye OEToolkits 1.5.0c1cc(ccc1C(C(=O)O)N)OC2C(C(C(C(O2)CO)O)O)OC3C(C(C(C(O3)CO)O)O)O
OpenEye OEToolkits 1.5.0c1cc(ccc1[C@@H](C(=O)O)N)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
CACTVS 3.341N[C@H](C(O)=O)c1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc1
ACDLabs 10.04O=C(O)C(N)c3ccc(OC2OC(C(O)C(O)C2OC1OC(CO)C(O)C(O)C1O)CO)cc3
Name:(4-HYDROXYMALTOSEPHENYL)GLYCINE
DrugBank: DB02675
ZINC: ZINC000064437282
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).