SEQ2FUN

BioLiP

PDB CCD ID: TH8
Number of entries in BioLiP: 4
Chemical formula: C12 H15 Cl2 N O5 S
InChI: InChI=1S/C12H15Cl2NO5S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-16)15-12(18)11(13)14/h2-5,9-11,16-17H,6H2,1H3,(H,15,18)/t9-,10-/m1/s1
InChIKey: OTVAEFIXJLOWRX-NXEZZACHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341C[S](=O)(=O)c1ccc(cc1)[CH](O)[CH](CO)NC(=O)C(Cl)Cl
ACDLabs 10.04ClC(Cl)C(=O)NC(C(O)c1ccc(cc1)S(=O)(=O)C)CO
CACTVS 3.341C[S](=O)(=O)c1ccc(cc1)[C@@H](O)[C@@H](CO)NC(=O)C(Cl)Cl
OpenEye OEToolkits 1.5.0CS(=O)(=O)c1ccc(cc1)C(C(CO)NC(=O)C(Cl)Cl)O
OpenEye OEToolkits 1.5.0CS(=O)(=O)c1ccc(cc1)[C@H]([C@@H](CO)NC(=O)C(Cl)Cl)O
Name:THIAMPHENICOL
ChEMBL: CHEMBL1236282
DrugBank: DB08621
ZINC: ZINC000000538440
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).