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BioLiP

PDB CCD ID: Z57
Number of entries in BioLiP: 1
Chemical formula: C12 H15 Br O7
InChI: InChI=1S/C12H15BrO7/c13-5-2-6(15)4(1-7(5)16)12-11(19)10(18)9(17)8(3-14)20-12/h1-2,8-12,14-19H,3H2/t8-,9-,10+,11-,12+/m1/s1
InChIKey: UXXJNKKJRCGMAK-ZIQFBCGOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1c(c(cc(c1O)Br)O)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
OpenEye OEToolkits 1.7.0c1c(c(cc(c1O)Br)O)C2C(C(C(C(O2)CO)O)O)O
CACTVS 3.370OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)c2cc(O)c(Br)cc2O
ACDLabs 12.01Brc1c(O)cc(c(O)c1)C2OC(CO)C(O)C(O)C2O
CACTVS 3.370OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2cc(O)c(Br)cc2O
Name:(1S)-1,5-anhydro-1-(4-bromo-2,5-dihydroxyphenyl)-D-glucitol
ChEMBL: CHEMBL1738941
ZINC: ZINC000066166910
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)(download the PDF file).
  • 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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