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WPP : Summary
Code
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WPP
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One-letter code
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X
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Molecule name
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Piperacillin
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Synonyms
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(2S,5R,6R)-6-{[(2R)-2-{[(4-ethyl-2,3-dioxopiperazin-1-yl)carbonyl]amino}-2-phenylacetyl]amino}-3,3-dimethyl-7-oxo-4-thi
a-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
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Systematic names
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Formula
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C23 H27 N5 O7 S
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Formal charge
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0
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Molecular weight
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517.555 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O=C1C(=O)N(CC)CCN1C(=O)NC(c2ccccc2)C(=O)NC4C(=O)N3C(C(=O)O)C(SC34)(C)C |
SMILES
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CACTVS |
3.370 |
CCN1CCN(C(=O)N[CH](C(=O)N[CH]2[CH]3SC(C)(C)[CH](N3C2=O)C(O)=O)c4ccccc4)C(=O)C1=O |
SMILES
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OpenEye OEToolkits |
1.7.0 |
CCN1CCN(C(=O)C1=O)C(=O)NC(c2ccccc2)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)O |
Canonical SMILES
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CACTVS |
3.370 |
CCN1CCN(C(=O)N[C@@H](C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(O)=O)c4ccccc4)C(=O)C1=O |
Canonical SMILES
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OpenEye OEToolkits |
1.7.0 |
CCN1CCN(C(=O)C1=O)C(=O)N[C@H](c2ccccc2)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)O |
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IUPAC InChI | InChI=1S/C23H27N5O7S/c1-4-26-10-11-27(19(32)18(26)31)22(35)25-13(12-8-6-5-7-9-12)16(29)24-14-17(30)28-15(21(33)34)23(2,3)36-20(14)28/h5-9,13-15,20H,4,10-11H2,1-3H3,(H,24,29)(H,25,35)(H,33,34)/t13-,14-,15+,20-/m1/s1 |
IUPAC InChI key | IVBHGBMCVLDMKU-GXNBUGAJSA-N |
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wwPDB Information |
Atom count
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63 (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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2011-01-06
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Last modified at
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2020-06-17
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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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