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TUM : Summary
Code
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TUM
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One-letter code
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X
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Molecule name
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Tunicamycin
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Systematic names
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Formula
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C37 H60 N4 O16
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Formal charge
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0
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Molecular weight
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816.889 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
[C@H](C(=O)NC1C(OC(C(C1O)O)CC(C2OC(C(O)C2O)N3C(NC(C=C3)=O)=O)O)OC4OC(CO)C(O)C(O)C4NC(C)=O)=CCCCCCCCCC(C)C |
SMILES
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CACTVS |
3.385 |
CC(C)CCCCCCCCC=CC(=O)N[CH]1[CH](O)[CH](O)[CH](C[CH](O)[CH]2O[CH]([CH](O)[CH]2O)N3C=CC(=O)NC3=O)O[CH]1O[CH]4O[CH](CO)[CH](O)[CH](O)[CH]4NC(C)=O |
SMILES
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OpenEye OEToolkits |
2.0.4 |
CC(C)CCCCCCCCC=CC(=O)NC1C(C(C(OC1OC2C(C(C(C(O2)CO)O)O)NC(=O)C)CC(C3C(C(C(O3)N4C=CC(=O)NC4=O)O)O)O)O)O |
Canonical SMILES
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CACTVS |
3.385 |
CC(C)CCCCCCCCC=CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](C[C@@H](O)[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)O[C@H]1O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O |
Canonical SMILES
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OpenEye OEToolkits |
2.0.4 |
CC(C)CCCCCCCCC=CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C)C[C@H]([C@@H]3[C@H]([C@H]([C@@H](O3)N4C=CC(=O)NC4=O)O)O)O)O)O |
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IUPAC InChI | InChI=1S/C37H60N4O16/c1-18(2)12-10-8-6-4-5-7-9-11-13-23(45)39-26-30(50)27(47)21(54-36(26)57-35-25(38-19(3)43)29(49)28(48)22(17-42)55-35)16-20(44)33-31(51)32(52)34(56-33)41-15-14-24(46)40-37(41)53/h11,13-15,18,20-22,25-36,42,44,47-52H,4-10,12,16-17H2,1-3H3,(H,38,43)(H,39,45)(H,40,46,53)/t20-,21-,22-,25-,26-,27+,28-,29-,30-,31+,32-,33-,34-,35-,36+/m1/s1 |
IUPAC InChI key | YJQCOFNZVFGCAF-DCSBULBVSA-N |
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wwPDB Information |
Atom count
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117 (57 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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2016-05-03
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Last modified at
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2017-01-06
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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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