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BioLiP

PDB CCD ID: ZG5
Number of entries in BioLiP: 2
Chemical formula: C23 H25 N3 O6 S
InChI: InChI=1S/C23H25N3O6S/c27-17-18(28)20(23(30)31)32-22(19(17)29)26-11-9-25(10-12-26)21-13-5-1-3-7-15(13)33-16-8-4-2-6-14(16)24-21/h1-8,17-20,22,27-29H,9-12H2,(H,30,31)/t17-,18-,19+,20-,22+/m0/s1
InChIKey: UKCFGNFADWVWOZ-SXFAUFNYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc2c(c1)C(=Nc3ccccc3S2)N4CCN(CC4)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O
OpenEye OEToolkits 2.0.7c1ccc2c(c1)C(=Nc3ccccc3S2)N4CCN(CC4)C5C(C(C(C(O5)C(=O)O)O)O)O
ACDLabs 12.01O=C(O)C1OC(C(O)C(O)C1O)N1CCN(CC1)C1=Nc2ccccc2Sc2ccccc21
CACTVS 3.385O[CH]1[CH](O)[CH](O[CH]([CH]1O)C(O)=O)N2CCN(CC2)C3=Nc4ccccc4Sc5ccccc35
CACTVS 3.385O[C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@H]1O)C(O)=O)N2CCN(CC2)C3=Nc4ccccc4Sc5ccccc35
Name:11-(4-beta-D-glucopyranuronosylpiperazin-1-yl)dibenzo[b,f][1,4]thiazepine
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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