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BioLiP

PDB CCD ID: NCF
Number of entries in BioLiP: 4
Chemical formula: C13 H14 N2 O5 S2
InChI: InChI=1S/C13H14N2O5S2/c16-9(6-7-2-1-4-21-7)15-10(13(19)20)11-14-8(12(17)18)3-5-22-11/h1-2,4,10-11H,3,5-6H2,(H,15,16)(H,17,18)(H,19,20)/t10-,11+/m0/s1
InChIKey: LNPNJPUNJYVKHH-WDEREUQCSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)[CH](NC(=O)Cc1sccc1)[CH]2SCCC(=N2)C(O)=O
ACDLabs 12.01S1CCC(C(O)=O)=NC1C(C=O)NC(=O)Cc2cccs2
OpenEye OEToolkits 2.0.7c1cc(sc1)CC(=O)N[C@@H]([C@@H]2N=C(CCS2)C(=O)O)C(=O)O
OpenEye OEToolkits 2.0.7c1cc(sc1)CC(=O)NC(C2N=C(CCS2)C(=O)O)C(=O)O
CACTVS 3.385OC(=O)[C@@H](NC(=O)Cc1sccc1)[C@H]2SCCC(=N2)C(O)=O
Name:(2R)-2-{(1R)-2-OXO-1-[(2-THIENYLACETYL)AMINO]ETHYL}-5,6-DIHYDRO-2H-1,3-THIAZINE-4-CARBOXYLIC ACID;
NITROCEFIN, open form without dinitrophenyl-ethenyl group;
(2R)-2-[(1R)-2-oxo-1-{[(thiophen-2-yl)acetyl]amino}ethyl]-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
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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