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NCF : Summary
Code ![](/pdbe/static/images/help.png)
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NCF
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One-letter code ![](/pdbe/static/images/help.png)
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X
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Molecule name ![](/pdbe/static/images/help.png)
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(2R)-2-{(1R)-2-OXO-1-[(2-THIENYLACETYL)AMINO]ETHYL}-5,6-DIHYDRO-2H-1,3-THIAZINE-4-CARBOXYLIC ACID
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Synonyms ![](/pdbe/static/images/help.png)
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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
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Systematic names ![](/pdbe/static/images/help.png)
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Formula ![](/pdbe/static/images/help.png)
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C13 H14 N2 O5 S2
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Formal charge ![](/pdbe/static/images/help.png)
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0
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Molecular weight ![](/pdbe/static/images/help.png)
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342.391 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
S1CCC(C(O)=O)=NC1C(C=O)NC(=O)Cc2cccs2 |
SMILES
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CACTVS |
3.385 |
OC(=O)[CH](NC(=O)Cc1sccc1)[CH]2SCCC(=N2)C(O)=O |
SMILES
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OpenEye OEToolkits |
2.0.7 |
c1cc(sc1)CC(=O)NC(C2N=C(CCS2)C(=O)O)C(=O)O |
Canonical SMILES
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CACTVS |
3.385 |
OC(=O)[C@@H](NC(=O)Cc1sccc1)[C@H]2SCCC(=N2)C(O)=O |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
c1cc(sc1)CC(=O)N[C@@H]([C@@H]2N=C(CCS2)C(=O)O)C(=O)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | 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 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | LNPNJPUNJYVKHH-WDEREUQCSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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36 (22 without Hydrogen)
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Polymer type ![](/pdbe/static/images/help.png)
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Bound ligand
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Type description ![](/pdbe/static/images/help.png)
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NON-POLYMER
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Type code ![](/pdbe/static/images/help.png)
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HETAIN
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Is modified ![](/pdbe/static/images/help.png)
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No
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Standard parent ![](/pdbe/static/images/help.png)
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Not Assigned
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Defined at ![](/pdbe/static/images/help.png)
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2004-10-01
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Last modified at ![](/pdbe/static/images/help.png)
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2021-09-06
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Status ![](/pdbe/static/images/help.png)
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Released
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Obsoleted ![](/pdbe/static/images/help.png)
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Not Assigned
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