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TC9 : Summary
Code
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TC9
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One-letter code
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X
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Molecule name
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D-TUBOCURARINE
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Systematic names
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Not Assigned
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Formula
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C37 H42 N2 O6
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Formal charge
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2
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Molecular weight
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610.739 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.352 |
COc1cc2CC[N+](C)(C)[CH]3Cc4ccc(O)c(Oc5cc6[CH](Cc7ccc(Oc(c1O)c23)cc7)[NH+](C)CCc6cc5OC)c4 |
SMILES
|
OpenEye OEToolkits |
1.6.1 |
C[NH+]1CCc2cc(c3cc2C1Cc4ccc(cc4)Oc5c6c(cc(c5O)OC)CC[N+](C6Cc7ccc(c(c7)O3)O)(C)C)OC |
Canonical SMILES
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CACTVS |
3.352 |
COc1cc2CC[N+](C)(C)[C@@H]3Cc4ccc(O)c(Oc5cc6[C@H](Cc7ccc(Oc(c1O)c23)cc7)[NH+](C)CCc6cc5OC)c4 |
Canonical SMILES
|
OpenEye OEToolkits |
1.6.1 |
C[N@H+]1CCc2cc(c3cc2[C@@H]1Cc4ccc(cc4)Oc5c6c(cc(c5O)OC)CC[N+]([C@@H]6Cc7ccc(c(c7)O3)O)(C)C)OC |
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IUPAC InChI | InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(42-4)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-37-35-25(20-34(43-5)36(37)41)13-15-39(2,3)29(35)17-23-8-11-30(40)31(18-23)45-33/h6-11,18-21,28-29H,12-17H2,1-5H3,(H-,40,41)/p+2/t28-,29+/m0/s1 |
IUPAC InChI key | JFJZZMVDLULRGK-URLMMPGGSA-P |
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wwPDB Information |
Atom count
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87 (45 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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2010-11-19
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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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