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7LD : Summary
Code
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7LD
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One-letter code
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X
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Molecule name
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(8alpha)-N,N-diethyl-6-methyl-9,10-didehydroergoline-8-carboxamide
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Synonyms
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Lysergic acid diethylamide
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Systematic names
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Formula
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C20 H25 N3 O
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Formal charge
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0
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Molecular weight
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323.432 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
n1c4cccc2c4c(c1)CC3N(CC(C=C23)C(N(CC)CC)=O)C |
SMILES
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CACTVS |
3.385 |
CCN(CC)C(=O)[CH]1CN(C)[CH]2Cc3c[nH]c4cccc(C2=C1)c34 |
SMILES
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OpenEye OEToolkits |
2.0.6 |
CCN(CC)C(=O)C1CN(C2Cc3c[nH]c4c3c(ccc4)C2=C1)C |
Canonical SMILES
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CACTVS |
3.385 |
CCN(CC)C(=O)[C@H]1CN(C)[C@@H]2Cc3c[nH]c4cccc(C2=C1)c34 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
CCN(CC)C(=O)[C@H]1CN([C@@H]2Cc3c[nH]c4c3c(ccc4)C2=C1)C |
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IUPAC InChI | InChI=1S/C20H25N3O/c1-4-23(5-2)20(24)14-9-16-15-7-6-8-17-19(15)13(11-21-17)10-18(16)22(3)12-14/h6-9,11,14,18,21H,4-5,10,12H2,1-3H3/t14-,18-/m1/s1 |
IUPAC InChI key | VAYOSLLFUXYJDT-RDTXWAMCSA-N |
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wwPDB Information |
Atom count
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49 (24 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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2016-11-10
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Last modified at
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2022-09-27
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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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