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6EU : Summary
Code
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6EU
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One-letter code
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X
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Molecule name
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resiniferatoxin
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Systematic names
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Formula
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C37 H40 O9
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Formal charge
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0
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Molecular weight
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628.708 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
COc1cc(ccc1O)CC(=O)OCC=3CC2(C(C=C(C2=O)C)C54C(C=3)C6C(CC4C)(OC(O5)(O6)Cc7ccccc7)\C(=C)C)O |
SMILES
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CACTVS |
3.385 |
COc1cc(CC(=O)OCC2=C[CH]3[CH]4O[C]5(Cc6ccccc6)O[C]4(C[CH](C)[C]3(O5)[CH]7C=C(C)C(=O)[C]7(O)C2)C(C)=C)ccc1O |
SMILES
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OpenEye OEToolkits |
2.0.4 |
CC1CC2(C3C4C1(C5C=C(C(=O)C5(CC(=C4)COC(=O)Cc6ccc(c(c6)OC)O)O)C)OC(O3)(O2)Cc7ccccc7)C(=C)C |
Canonical SMILES
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CACTVS |
3.385 |
COc1cc(CC(=O)OCC2=C[C@H]3[C@H]4O[C@]5(Cc6ccccc6)O[C@]4(C[C@@H](C)[C@]3(O5)[C@@H]7C=C(C)C(=O)[C@@]7(O)C2)C(C)=C)ccc1O |
Canonical SMILES
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OpenEye OEToolkits |
2.0.4 |
C[C@@H]1C[C@]2([C@H]3[C@H]4[C@]1([C@@H]5C=C(C(=O)[C@]5(CC(=C4)COC(=O)Cc6ccc(c(c6)OC)O)O)C)O[C@](O3)(O2)Cc7ccccc7)C(=C)C |
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IUPAC InChI | InChI=1S/C37H40O9/c1-21(2)35-17-23(4)37-27(33(35)44-36(45-35,46-37)19-24-9-7-6-8-10-24)14-26(18-34(41)30(37)13-22(3)32(34)40)20-43-31(39)16-25-11-12-28(38)29(15-25)42-5/h6-15,23,27,30,33,38,41H,1,16-20H2,2-5H3/t23-,27+,30-,33-,34-,35-,36-,37-/m1/s1 |
IUPAC InChI key | DSDNAKHZNJAGHN-MXTYGGKSSA-N |
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wwPDB Information |
Atom count
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86 (46 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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2016-03-23
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Last modified at
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2021-03-01
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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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