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BioLiP

PDB CCD ID: RP4
Number of entries in BioLiP: 14
Chemical formula: C19 H18 O5 S
InChI: InChI=1S/C19H18O5S/c20-16-11-19(24,18(22)23)10-15(17(16)21)12-5-4-8-14(9-12)25-13-6-2-1-3-7-13/h1-10,16-17,20-21,24H,11H2,(H,22,23)/t16-,17-,19+/m1/s1
InChIKey: QMNMNSINKIFYBV-LMMKCTJWSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(O)C3(O)C=C(c2cccc(Sc1ccccc1)c2)C(O)C(O)C3
OpenEye OEToolkits 1.5.0c1ccc(cc1)Sc2cccc(c2)C3=C[C@](C[C@H]([C@@H]3O)O)(C(=O)O)O
OpenEye OEToolkits 1.5.0c1ccc(cc1)Sc2cccc(c2)C3=CC(CC(C3O)O)(C(=O)O)O
CACTVS 3.341O[C@@H]1C[C@@](O)(C=C([C@H]1O)c2cccc(Sc3ccccc3)c2)C(O)=O
CACTVS 3.341O[CH]1C[C](O)(C=C([CH]1O)c2cccc(Sc3ccccc3)c2)C(O)=O
Name:(1S,4S,5S)-1,4,5-TRIHYDROXY-3-[3-(PHENYLTHIO)PHENYL]CYCLOHEX-2-ENE-1-CARBOXYLIC ACID
DrugBank: DB08485
ZINC: ZINC000016051897
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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