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BioLiP

PDB CCD ID: THN
Number of entries in BioLiP: 1
Chemical formula: C14 H14 N2 O5 S2
InChI: InChI=1S/C14H14N2O5S2/c1-7-6-23-12(16-10(7)13(18)19)11(14(20)21)15-9(17)5-8-3-2-4-22-8/h2-4,10-11H,1,5-6H2,(H,15,17)(H,18,19)(H,20,21)/t10-,11-/m0/s1
InChIKey: VBBNCGUNWSPHOY-QWRGUYRKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0C=C1CSC(=NC1C(=O)O)C(C(=O)O)NC(=O)Cc2cccs2
CACTVS 3.341OC(=O)[CH](NC(=O)Cc1sccc1)C2=N[CH](C(O)=O)C(=C)CS2
CACTVS 3.341OC(=O)[C@@H](NC(=O)Cc1sccc1)C2=N[C@H](C(O)=O)C(=C)CS2
ACDLabs 10.04O=C(O)C(NC(=O)Cc1sccc1)C2=NC(C(=C)\CS2)C(=O)O
OpenEye OEToolkits 1.5.0C=C1CSC(=NC1C(=O)O)[C@@H](C(=O)O)NC(=O)Cc2cccs2
Name:2-[CARBOXY-(2-THIOPHEN-2-YL-ACETYLAMINO)-METHYL]-5-METHYLENE-5,6-DIHYDRO-2H-[1,3]THIAZINE-4-CARBOXYLIC ACID;
HYDROLYZED CEPHALOTHIN
DrugBank: DB08623
ZINC: ZINC000006293333
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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