BioLiP

PDB

BioLiP

PDB CCD ID:

RP4

Number of entries in BioLiP:

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:

Software	SMILES
ACDLabs 10.04	O=C(O)C3(O)C=C(c2cccc(Sc1ccccc1)c2)C(O)C(O)C3
OpenEye OEToolkits 1.5.0	c1ccc(cc1)Sc2cccc(c2)C3=C[C@](C[C@H]([C@@H]3O)O)(C(=O)O)O
OpenEye OEToolkits 1.5.0	c1ccc(cc1)Sc2cccc(c2)C3=CC(CC(C3O)O)(C(=O)O)O
CACTVS 3.341	O[C@@H]1C[C@@](O)(C=C([C@H]1O)c2cccc(Sc3ccccc3)c2)C(O)=O
CACTVS 3.341	O[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, 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).