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BNW : Summary
Code
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BNW
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One-letter code
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X
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Molecule name
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UDP-N-acetyl-muramic acid-4'phosphate
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Systematic names
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Formula
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C20 H32 N3 O22 P3
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Formal charge
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0
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Molecular weight
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759.396 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
C[CH](O[CH]1[CH](NC(C)=O)[CH](O[CH](CO)[CH]1O[P](O)(O)=O)O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)N3C=CC(=O)NC3=O)C(O)=O |
SMILES
|
OpenEye OEToolkits |
2.0.6 |
CC(C(=O)O)OC1C(C(OC(C1OP(=O)(O)O)CO)OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C |
Canonical SMILES
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CACTVS |
3.385 |
C[C@@H](O[C@@H]1[C@@H](NC(C)=O)[C@H](O[C@H](CO)[C@H]1O[P](O)(O)=O)O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)C(O)=O |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
C[C@H](C(=O)O)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1OP(=O)(O)O)CO)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C |
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IUPAC InChI | InChI=1S/C20H32N3O22P3/c1-7(18(29)30)40-16-12(21-8(2)25)19(42-9(5-24)15(16)43-46(32,33)34)44-48(37,38)45-47(35,36)39-6-10-13(27)14(28)17(41-10)23-4-3-11(26)22-20(23)31/h3-4,7,9-10,12-17,19,24,27-28H,5-6H2,1-2H3,(H,21,25)(H,29,30)(H,35,36)(H,37,38)(H,22,26,31)(H2,32,33,34)/t7-,9-,10-,12-,13-,14-,15-,16-,17-,19-/m1/s1 |
IUPAC InChI key | YABLFTRLTDPKPE-MQTLHLSBSA-N |
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wwPDB Information |
Atom count
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80 (48 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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2017-10-11
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Last modified at
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2018-04-27
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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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