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- ChemComp-DAI: (3AS,9AS)-2-PENTYL-4-HYDROXYMETHYL-3A,4,9,9A-TETRAHYDRO-4,9[1',2'... -

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Basic information

EntryDatabase: PDB chemical components / ID: DAI
NameName: (3as,9as)-2-pentyl-4-hydroxymethyl-3A,4,9,9A-tetrahydro-4,9[1',2']-benzeno-1H-benz[F]isoindole-1,3(2H)-dione
Synonyms: (11S,12S)-9-HYDROXYMETHYL-11,12-(2-PENTYL-1,3-DIOXO-2-AZAPROPANO)-9,10-DIHYDRO-9,10-ETHANOANTHRACENE

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Chemical information

Composition
Formula: C24H25NO3 / Number of atoms: 53 / Formula weight: 375.46 / Formal charge: 0
Others

1ykv

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: DAI / Model coordinates PDB-ID: 1YKV
History
Create componentFeb 11, 2005
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 10.04O=C1N(C(=O)C5C1C4c2c(cccc2)C5(c3ccccc34)CO)CCCCC
CACTVS 3.341CCCCCN1C(=O)[CH]2C3c4ccccc4C(CO)([CH]2C1=O)c5ccccc35
OpenEye OEToolkits 1.5.0CCCCCN1C(=O)C2C3c4ccccc4C(C2C1=O)(c5c3cccc5)CO

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SMILES CANONICAL

CACTVS 3.341CCCCCN1C(=O)[C@H]2C3c4ccccc4C(CO)([C@H]2C1=O)c5ccccc35
OpenEye OEToolkits 1.5.0CCCCCN1C(=O)[C@H]2C3c4ccccc4C([C@H]2C1=O)(c5c3cccc5)CO

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InChI

InChI 1.03InChI=1S/C24H25NO3/c1-2-3-8-13-25-22(27)20-19-15-9-4-6-11-17(15)24(14-26,21(20)23(25)28)18-12-7-5-10-16(18)19/h4-7,9-12,19-21,26H,2-3,8,13-14H2,1H3/t19-,20-,21+,24+/m0/s1

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InChIKey

InChI 1.03ZXWOIFZYPFUNNQ-VMIIQTFKSA-N

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PDB entries

Showing all 2 items

PDB-1ykv:
Crystal structure of the Diels-Alder ribozyme complexed with the product of the reaction between N-pentylmaleimide and covalently attached 9-hydroxymethylanthracene

PDB-1yls:
Crystal structure of selenium-modified Diels-Alder ribozyme complexed with the product of the reaction between N-pentylmaleimide and covalently attached 9-hydroxymethylanthracene

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