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PMN : Summary
Code
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PMN
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One-letter code
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X
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Molecule name
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PLATENSIMYCIN
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Systematic names
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Formula
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C24 H27 N O7
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Formal charge
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0
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Molecular weight
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441.474 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)c1c(O)c(c(O)cc1)NC(=O)CCC4(C(=O)C=CC53CC2(OC(CC2C3)C45)C)C |
SMILES
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CACTVS |
3.341 |
C[C]12C[C]34C[CH]1C[CH](O2)[CH]3[C](C)(CCC(=O)Nc5c(O)ccc(C(O)=O)c5O)C(=O)C=C4 |
SMILES
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OpenEye OEToolkits |
1.5.0 |
CC12CC34CC1CC(C3C(C(=O)C=C4)(C)CCC(=O)Nc5c(ccc(c5O)C(=O)O)O)O2 |
Canonical SMILES
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CACTVS |
3.341 |
C[C@]12C[C@]34C[C@H]1C[C@H](O2)[C@H]3[C@](C)(CCC(=O)Nc5c(O)ccc(C(O)=O)c5O)C(=O)C=C4 |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
C[C@]12C[C@]34C[C@H]1C[C@@H]([C@H]3[C@](C(=O)C=C4)(C)CCC(=O)Nc5c(ccc(c5O)C(=O)O)O)O2 |
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IUPAC InChI | InChI=1S/C24H27NO7/c1-22(7-6-17(28)25-18-14(26)4-3-13(19(18)29)21(30)31)16(27)5-8-24-10-12-9-15(20(22)24)32-23(12,2)11-24/h3-5,8,12,15,20,26,29H,6-7,9-11H2,1-2H3,(H,25,28)(H,30,31)/t12-,15+,20+,22-,23+,24+/m1/s1 |
IUPAC InChI key | CSOMAHTTWTVBFL-OFBLZTNGSA-N |
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wwPDB Information |
Atom count
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59 (32 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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2006-04-19
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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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