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BioLiP Library

PDB CCD ID: CED
Number of entries in BioLiP: 13
Chemical formula: C14 H16 N2 O4 S2
InChI: InChI=1S/C14H16N2O4S2/c1-8-7-22-13(16-12(8)14(19)20)10(6-17)15-11(18)5-9-3-2-4-21-9/h2-4,6,10,13,16H,5,7H2,1H3,(H,15,18)(H,19,20)/t10-,13-/m1/s1
InChIKey: SFVACKBZMIZHCK-ZWNOBZJWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.2CC1=C(NC(SC1)C(C=O)NC(=O)Cc2cccs2)C(=O)O
ACDLabs 12.01O=CC(NC(=O)Cc1sccc1)C2SCC(=C(C(=O)O)N2)C
OpenEye OEToolkits 1.7.2CC1=C(N[C@H](SC1)[C@@H](C=O)NC(=O)Cc2cccs2)C(=O)O
CACTVS 3.370CC1=C(N[C@H](SC1)[C@H](NC(=O)Cc2sccc2)C=O)C(O)=O
CACTVS 3.370CC1=C(N[CH](SC1)[CH](NC(=O)Cc2sccc2)C=O)C(O)=O
Name:5-METHYL-2-[2-OXO-1-(2-THIOPHEN-2-YL-ACETYLAMINO)-ETHYL]-3,6-DIHYDRO-2H-[1,3]THIAZINE-4-CARBOXYLIC ACID;
DEGRADED CEPHALORIDINE, open form
DrugBank: DB04133
ZINC: ZINC000100033959
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)(download the PDF file).
  • 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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