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DOQ : Summary
Code
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DOQ
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One-letter code
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X
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Molecule name
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(2S,3S,4S)-2-CARBOXY-4-[(1Z,3E,5R)-5-CARBOXY-1-METHYL-1,3-HEXADIENYL]-3-PYRROLIDINEACETIC ACID
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Synonyms
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(2S,3S,4S)-3-CARBOXYMETHYL-4-[(1Z,3E,5R)-5-CARBOXY-1-METHYL-HEXA-1,3-DIENYL]-PYRROLIDINE-2-CARBOXYLIC ACID
DOMOIC
ACID
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Systematic names
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Formula
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C15 H21 N O6
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Formal charge
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0
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Molecular weight
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311.33 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=C(O)C(/C=C/C=C(\C1C(C(C(=O)O)NC1)CC(=O)O)C)C |
SMILES
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CACTVS |
3.341 |
C[CH](C=CC=C(C)[CH]1CN[CH]([CH]1CC(O)=O)C(O)=O)C(O)=O |
SMILES
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OpenEye OEToolkits |
1.5.0 |
CC(C=CC=C(C)C1CNC(C1CC(=O)O)C(=O)O)C(=O)O |
Canonical SMILES
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CACTVS |
3.341 |
C[C@H](\C=C\C=C(\C)[C@H]1CN[C@@H]([C@H]1CC(O)=O)C(O)=O)C(O)=O |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
C[C@H](\C=C\C=C(\C)/[C@H]1CN[C@@H]([C@H]1CC(=O)O)C(=O)O)C(=O)O |
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IUPAC InChI | InChI=1S/C15H21NO6/c1-8(4-3-5-9(2)14(19)20)11-7-16-13(15(21)22)10(11)6-12(17)18/h3-5,9-11,13,16H,6-7H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)/b5-3+,8-4-/t9-,10+,11-,13+/m1/s1 |
IUPAC InChI key | VZFRNCSOCOPNDB-AOKDLOFSSA-N |
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wwPDB Information |
Atom count
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43 (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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2005-01-14
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Last modified at
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2020-06-17
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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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