SEQ2FUN

BioLiP

PDB CCD ID: JPS
Number of entries in BioLiP: 1
Chemical formula: C14 H18 O5 S
InChI: InChI=1S/C14H18O5S/c15-10-6-14(19,13(17)18)9-5-8(4-3-7-1-2-7)20-12(9)11(10)16/h5,7,10-11,15-16,19H,1-4,6H2,(H,17,18)/t10-,11+,14-/m1/s1
InChIKey: ZGKGERUMGXJOHU-UHIISALHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.6.1c1c(sc2c1[C@](C[C@H]([C@@H]2O)O)(C(=O)O)O)CCC3CC3
CACTVS 3.352O[CH]1C[C](O)(C(O)=O)c2cc(CCC3CC3)sc2[CH]1O
OpenEye OEToolkits 1.6.1c1c(sc2c1C(CC(C2O)O)(C(=O)O)O)CCC3CC3
CACTVS 3.352O[C@@H]1C[C@](O)(C(O)=O)c2cc(CCC3CC3)sc2[C@H]1O
ACDLabs 10.04O=C(O)C2(O)c1cc(sc1C(O)C(O)C2)CCC3CC3
Name:(4R,6R,7S)-2-(2-CYCLOPROPYLETHYL)-4,6,7-TRIHYDROXY-4,5,6,7-TETRAHYDRO-1-BENZOTHIOPHENE-4-CARBOXYLIC ACID
ZINC: ZINC000058638780

Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).