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PNF : Summary
Code
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PNF
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One-letter code
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X
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Molecule name
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6-{4-[HYDROXY-(4-NITRO-PHENOXY)-PHOSPHORYL]-BUTYRYLAMINO}-HEXANOIC ACID
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Systematic names
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Formula
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C16 H23 N2 O8 P
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Formal charge
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0
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Molecular weight
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402.336 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=P(Oc1ccc(cc1)[N+]([O-])=O)(O)CCCC(=O)NCCCCCC(=O)O |
SMILES
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CACTVS |
3.341 |
OC(=O)CCCCCNC(=O)CCC[P](O)(=O)Oc1ccc(cc1)[N+]([O-])=O |
SMILES
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OpenEye OEToolkits |
1.5.0 |
c1cc(ccc1[N+](=O)[O-])OP(=O)(CCCC(=O)NCCCCCC(=O)O)O |
Canonical SMILES
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CACTVS |
3.341 |
OC(=O)CCCCCNC(=O)CCC[P@](O)(=O)Oc1ccc(cc1)[N+]([O-])=O |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
c1cc(ccc1[N+](=O)[O-])O[P@@](=O)(CCCC(=O)NCCCCCC(=O)O)O |
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IUPAC InChI | InChI=1S/C16H23N2O8P/c19-15(17-11-3-1-2-6-16(20)21)5-4-12-27(24,25)26-14-9-7-13(8-10-14)18(22)23/h7-10H,1-6,11-12H2,(H,17,19)(H,20,21)(H,24,25) |
IUPAC InChI key | WYHHVZLGTMCKOR-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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50 (27 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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1999-09-14
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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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