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BioLiP

PDB CCD ID: GS9
Number of entries in BioLiP: 4
Chemical formula: C16 H18 O5 S
InChI: InChI=1S/C16H18O5S/c17-8-12-13(18)14(19)15(20)16(21-12)22-11-6-5-9-3-1-2-4-10(9)7-11/h1-7,12-20H,8H2/t12-,13+,14+,15-,16+/m1/s1
InChIKey: UTPJJZURVZIAID-CWVYHPPDSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC[CH]1O[CH](Sc2ccc3ccccc3c2)[CH](O)[CH](O)[CH]1O
CACTVS 3.385OC[C@H]1O[C@@H](Sc2ccc3ccccc3c2)[C@H](O)[C@@H](O)[C@H]1O
ACDLabs 12.01S(c1ccc2c(c1)cccc2)C3OC(C(O)C(O)C3O)CO
OpenEye OEToolkits 1.9.2c1ccc2cc(ccc2c1)SC3C(C(C(C(O3)CO)O)O)O
OpenEye OEToolkits 1.9.2c1ccc2cc(ccc2c1)S[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O
Name:naphthalen-2-yl 1-thio-beta-D-galactopyranoside;
naphthalen-2-yl 1-thio-beta-D-galactoside;
naphthalen-2-yl 1-thio-D-galactoside;
naphthalen-2-yl 1-thio-galactoside
ChEMBL: CHEMBL3590184
ZINC: ZINC000095920922
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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