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CU9 : Summary
Code ![](/pdbe/static/images/help.png)
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CU9
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One-letter code ![](/pdbe/static/images/help.png)
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X
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Molecule name ![](/pdbe/static/images/help.png)
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6,6',7',12'-tetramethoxy-2,2,2',2'-tetramethyltubocuraran-2,2'-diium
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Systematic names ![](/pdbe/static/images/help.png)
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Formula ![](/pdbe/static/images/help.png)
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C40 H48 N2 O6
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Formal charge ![](/pdbe/static/images/help.png)
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2
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Molecular weight ![](/pdbe/static/images/help.png)
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652.819 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O(c7ccc5cc7Oc1cc2c(cc1OC)CC[N+](C2Cc6ccc(Oc3c4c(cc(OC)c3OC)CC[N+](C)(C)C4C5)cc6)(C)C)C |
SMILES
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CACTVS |
3.370 |
COc1ccc2C[CH]3c4c(CC[N+]3(C)C)cc(OC)c(OC)c4Oc5ccc(C[CH]6c7cc(Oc1c2)c(OC)cc7CC[N+]6(C)C)cc5 |
SMILES
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OpenEye OEToolkits |
1.7.0 |
C[N+]1(CCc2cc(c3cc2C1Cc4ccc(cc4)Oc5c6c(cc(c5OC)OC)CC[N+](C6Cc7ccc(c(c7)O3)OC)(C)C)OC)C |
Canonical SMILES
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CACTVS |
3.370 |
COc1ccc2C[C@@H]3c4c(CC[N+]3(C)C)cc(OC)c(OC)c4Oc5ccc(C[C@H]6c7cc(Oc1c2)c(OC)cc7CC[N+]6(C)C)cc5 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.0 |
C[N+]1(CCc2cc(c3cc2[C@@H]1Cc4ccc(cc4)Oc5c6c(cc(c5OC)OC)CC[N+]([C@@H]6Cc7ccc(c(c7)O3)OC)(C)C)OC)C |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C40H48N2O6/c1-41(2)17-15-27-22-34(44-6)36-24-30(27)31(41)19-25-9-12-29(13-10-25)47-40-38-28(23-37(45-7)39(40)46-8)16-18-42(3,4)32(38)20-26-11-14-33(43-5)35(21-26)48-36/h9-14,21-24,31-32H,15-20H2,1-8H3/q+2/t31-,32+/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | JFXBEKISTKFVAB-AJQTZOPKSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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96 (48 without Hydrogen)
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Polymer type ![](/pdbe/static/images/help.png)
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Bound ligand
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Type description ![](/pdbe/static/images/help.png)
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NON-POLYMER
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Type code ![](/pdbe/static/images/help.png)
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HETAIN
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Is modified ![](/pdbe/static/images/help.png)
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No
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Standard parent ![](/pdbe/static/images/help.png)
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Not Assigned
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Defined at ![](/pdbe/static/images/help.png)
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2010-10-29
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Last modified at ![](/pdbe/static/images/help.png)
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2020-06-17
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Status ![](/pdbe/static/images/help.png)
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Released
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Obsoleted ![](/pdbe/static/images/help.png)
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Not Assigned
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