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CFX : Summary
Code
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CFX
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One-letter code
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X
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Molecule name
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CEFOXITIN
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Systematic names
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Formula
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C16 H17 N3 O7 S2
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Formal charge
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0
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Molecular weight
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427.452 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=C2N1C(=C(CSC1C2(OC)NC(=O)Cc3sccc3)COC(=O)N)C(=O)O |
SMILES
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CACTVS |
3.341 |
CO[C]1(NC(=O)Cc2sccc2)[CH]3SCC(=C(N3C1=O)C(O)=O)COC(N)=O |
SMILES
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OpenEye OEToolkits |
1.5.0 |
COC1(C2N(C1=O)C(=C(CS2)COC(=O)N)C(=O)O)NC(=O)Cc3cccs3 |
Canonical SMILES
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CACTVS |
3.341 |
CO[C@]1(NC(=O)Cc2sccc2)[C@H]3SCC(=C(N3C1=O)C(O)=O)COC(N)=O |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
CO[C@@]1([C@@H]2N(C1=O)C(=C(CS2)COC(=O)N)C(=O)O)NC(=O)Cc3cccs3 |
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IUPAC InChI | InChI=1S/C16H17N3O7S2/c1-25-16(18-10(20)5-9-3-2-4-27-9)13(23)19-11(12(21)22)8(6-26-15(17)24)7-28-14(16)19/h2-4,14H,5-7H2,1H3,(H2,17,24)(H,18,20)(H,21,22)/t14-,16+/m1/s1 |
IUPAC InChI key | WZOZEZRFJCJXNZ-ZBFHGGJFSA-N |
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wwPDB Information |
Atom count
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45 (28 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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2001-02-16
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Last modified at
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2011-06-04
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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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