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BioLiP

PDB CCD ID: XD9
Number of entries in BioLiP: 3
Chemical formula: C12 H14 O5 S
InChI: InChI=1S/C12H14O5S/c1-2-3-6-4-7-10(18-6)9(14)8(13)5-12(7,17)11(15)16/h2-4,8-9,13-14,17H,5H2,1H3,(H,15,16)/b3-2+/t8-,9+,12-/m1/s1
InChIKey: XBFFFFBWIVSOII-PJMUFDJCSA-N
SMILES:
SoftwareSMILES
CACTVS 3.352C\C=C\c1sc2[C@@H](O)[C@H](O)C[C@](O)(C(O)=O)c2c1
OpenEye OEToolkits 1.6.1CC=Cc1cc2c(s1)C(C(CC2(C(=O)O)O)O)O
ACDLabs 10.04O=C(O)C2(O)c1c(sc(c1)/C=C/C)C(O)C(O)C2
CACTVS 3.352CC=Cc1sc2[CH](O)[CH](O)C[C](O)(C(O)=O)c2c1
OpenEye OEToolkits 1.6.1C\C=C\c1cc2c(s1)[C@H]([C@@H](C[C@@]2(C(=O)O)O)O)O
Name:(4R,6R,7S)-4,6,7-TRIHYDROXY-2-[(1E)-PROP-1-EN-1-YL]-4,5,6,7-TETRAHYDRO-1-BENZOTHIOPHENE-4-CARBOXYLIC ACID
ZINC: ZINC000058638962
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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