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PCX : Summary
Code
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PCX
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One-letter code
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X
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Molecule name
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DEOXYGUANIDINOPROCLAVAMINIC ACID
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Systematic names
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Formula
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C9 H16 N4 O3
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Formal charge
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0
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Molecular weight
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228.248 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=C(O)C(N1C(=O)CC1)CCCNC(=[N@H])N |
SMILES
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CACTVS |
3.341 |
NC(=N)NCCC[CH](N1CCC1=O)C(O)=O |
SMILES
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OpenEye OEToolkits |
1.5.0 |
[H]N=C(N)NCCCC(C(=O)O)N1CCC1=O |
Canonical SMILES
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CACTVS |
3.341 |
NC(=N)NCCC[C@H](N1CCC1=O)C(O)=O |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
[H]/N=C(/N)\NCCC[C@@H](C(=O)O)N1CCC1=O |
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IUPAC InChI | InChI=1S/C9H16N4O3/c10-9(11)12-4-1-2-6(8(15)16)13-5-3-7(13)14/h6H,1-5H2,(H,15,16)(H4,10,11,12)/t6-/m0/s1 |
IUPAC InChI key | UYADDEKIZFRINK-LURJTMIESA-N |
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wwPDB Information |
Atom count
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32 (16 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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2002-02-12
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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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