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BioLiP

PDB CCD ID: CB6
Number of entries in BioLiP: 9
Chemical formula: C17 H18 O6 S
InChI: InChI=1S/C17H18O6S/c1-9-2-3-14-10(4-9)5-11(24-14)8-23-13-7-17(22,16(20)21)6-12(18)15(13)19/h2-5,7,12,15,18-19,22H,6,8H2,1H3,(H,20,21)/t12-,15+,17-/m1/s1
InChIKey: BNUWPGVZRDEWEX-ISTRZQFTSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.6.1Cc1ccc2c(c1)cc(s2)COC3=CC(CC(C3O)O)(C(=O)O)O
CACTVS 3.352Cc1ccc2sc(COC3=C[C@](O)(C[C@@H](O)[C@@H]3O)C(O)=O)cc2c1
OpenEye OEToolkits 1.6.1Cc1ccc2c(c1)cc(s2)COC3=C[C@](C[C@H]([C@@H]3O)O)(C(=O)O)O
CACTVS 3.352Cc1ccc2sc(COC3=C[C](O)(C[CH](O)[CH]3O)C(O)=O)cc2c1
ACDLabs 10.04O=C(O)C3(O)C=C(OCc2sc1ccc(cc1c2)C)C(O)C(O)C3
Name:(1R,4S,5R)-1,4,5-trihydroxy-3-[(5-methyl-1-benzothiophen-2-yl)methoxy]cyclohex-2-ene-1-carboxylic acid
ChEMBL: CHEMBL1208355
ZINC: ZINC000045254081
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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