BioLiP

PDB

BioLiP

PDB CCD ID:

XD9

Number of entries in BioLiP:

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:

Software	SMILES
CACTVS 3.352	C\C=C\c1sc2[C@@H](O)[C@H](O)C[C@](O)(C(O)=O)c2c1
OpenEye OEToolkits 1.6.1	CC=Cc1cc2c(s1)C(C(CC2(C(=O)O)O)O)O
ACDLabs 10.04	O=C(O)C2(O)c1c(sc(c1)/C=C/C)C(O)C(O)C2
CACTVS 3.352	CC=Cc1sc2[CH](O)[CH](O)C[C](O)(C(O)=O)c2c1
OpenEye OEToolkits 1.6.1	C\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, 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).