BioLiP

PDB

BioLiP

PDB CCD ID:

TLM

Number of entries in BioLiP:

Chemical formula:

C11 H14 O2 S

InChI:

InChI=1S/C11H14O2S/c1-5-7(2)6-11(4)9(12)8(3)10(13)14-11/h5-6,12H,1H2,2-4H3/b7-6+/t11-/m1/s1

InChIKey:

SYQNUQSGEWNWKV-XUIVZRPNSA-N

SMILES:

Software	SMILES
CACTVS 3.341	CC(\C=C)=C/[C@@]1(C)SC(=O)C(=C1O)C
OpenEye OEToolkits 1.5.0	CC1=C([C@@](SC1=O)(C)\C=C(/C)\C=C)O
OpenEye OEToolkits 1.5.0	CC1=C(C(SC1=O)(C)C=C(C)C=C)O
ACDLabs 10.04	O=C1SC(/C=C(/C=C)C)(C(O)=C1C)C
CACTVS 3.341	CC(C=C)=C[C]1(C)SC(=O)C(=C1O)C

Name:

THIOLACTOMYCIN;
4-HYDROXY-3,5-DIMETHYL-5-(2-METHYL-BUTA-1,3-DIENYL)-5H-THIOPHEN-2-ONE

ChEMBL:

CHEMBL399043

DrugBank:

DB04302

ZINC:

ZINC000004099011

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).