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NEF : Summary
Code
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NEF
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One-letter code
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X
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Molecule name
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Nitrocefin - open form
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Synonyms
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(2R)-5-[(E)-2-(2,4-dinitrophenyl)ethenyl]-2-[(1R)-2-oxidanyl-2-oxidanylidene-1-(2-thiophen-2-ylethanoylamino)ethyl]-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
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Systematic names
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Formula
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C21 H18 N4 O9 S2
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Formal charge
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0
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Molecular weight
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534.519 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
OC(=O)[CH](NC(=O)Cc1sccc1)[CH]2NC(=C(CS2)C=Cc3ccc(cc3[N+]([O-])=O)[N+]([O-])=O)C(O)=O |
SMILES
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OpenEye OEToolkits |
2.0.7 |
c1cc(sc1)CC(=O)NC(C2NC(=C(CS2)C=Cc3ccc(cc3[N+](=O)[O-])[N+](=O)[O-])C(=O)O)C(=O)O |
Canonical SMILES
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CACTVS |
3.385 |
OC(=O)[C@@H](NC(=O)Cc1sccc1)[C@@H]2NC(=C(CS2)\C=C\c3ccc(cc3[N+]([O-])=O)[N+]([O-])=O)C(O)=O |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
c1cc(sc1)CC(=O)N[C@@H]([C@@H]2NC(=C(CS2)/C=C/c3ccc(cc3[N+](=O)[O-])[N+](=O)[O-])C(=O)O)C(=O)O |
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IUPAC InChI | InChI=1S/C21H18N4O9S2/c26-16(9-14-2-1-7-35-14)22-18(21(29)30)19-23-17(20(27)28)12(10-36-19)4-3-11-5-6-13(24(31)32)8-15(11)25(33)34/h1-8,18-19,23H,9-10H2,(H,22,26)(H,27,28)(H,29,30)/b4-3+/t18-,19+/m0/s1 |
IUPAC InChI key | PYBZXZZHQKFSGC-CZHQAMEJSA-N |
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wwPDB Information |
Atom count
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54 (36 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2018-09-26
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Last modified at
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2021-09-06
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Status
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Released
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Obsoleted
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Not Assigned
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