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4DY : Summary
Code
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4DY
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One-letter code
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X
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Molecule name
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(6E)-N-(4-hydroxy-3-methoxybenzyl)-8-methylnon-6-enamide
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Synonyms
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Capsaicin
8-Methyl-N-vanillyl-trans-6-nonenamide
NGX-4010
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Systematic names
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Formula
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C18 H27 N O3
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Formal charge
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0
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Molecular weight
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305.412 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
c1(CNC(CCCC[C@H]=CC(C)C)=O)cc(OC)c(cc1)O |
SMILES
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CACTVS |
3.385 |
COc1cc(CNC(=O)CCCCC=CC(C)C)ccc1O |
SMILES
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OpenEye OEToolkits |
1.7.6 |
CC(C)C=CCCCCC(=O)NCc1ccc(c(c1)OC)O |
Canonical SMILES
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CACTVS |
3.385 |
COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1O |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
CC(C)/C=C/CCCCC(=O)NCc1ccc(c(c1)OC)O |
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IUPAC InChI | InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ |
IUPAC InChI key | YKPUWZUDDOIDPM-SOFGYWHQSA-N |
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wwPDB Information |
Atom count
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49 (22 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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2015-04-30
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Last modified at
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2020-05-26
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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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