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- ChemComp-WU4: (6aR,7aS,11S,13aS)-6,6,11-trimethyl-4-(3-methylbut-2-en-1-yl)-6,6... -

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Basic information

EntryDatabase: PDB chemical components / ID: WU4
NameName: (6aR,7aS,11S,13aS)-6,6,11-trimethyl-4-(3-methylbut-2-en-1-yl)-6,6a,7,8,9,10,11,14-octahydro-5H,13H-13a,7a-(epiminomethano)quinolizino[2,3-b]carbazol-16-one

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Chemical information

Composition
Formula: C28H37N3O / Number of atoms: 69 / Formula weight: 431.613 / Formal charge: 0
Others

7kpt

Type: non-polymer / PDB classification: HETAIN / Three letter code: WU4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7KPT
History
Create componentNov 13, 2020
Initial releaseJun 16, 2021
External linksUniChem / ChemSpider / PubChem / 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 12.01N2C(=O)C51N(C(CCC1)C)CC24Cc6c3c(c(ccc3)C\C=C(/C)C)nc6C(C)(C)C4C5
CACTVS 3.385C[CH]1CCC[C]23C[CH]4C(C)(C)c5[nH]c6c(CC=C(C)C)cccc6c5C[C]4(CN12)NC3=O
OpenEye OEToolkits 2.0.7CC1CCCC23N1CC4(Cc5c6cccc(c6[nH]c5C(C4C2)(C)C)CC=C(C)C)NC3=O

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SMILES CANONICAL

CACTVS 3.385C[C@H]1CCC[C@@]23C[C@@H]4C(C)(C)c5[nH]c6c(CC=C(C)C)cccc6c5C[C@]4(CN12)NC3=O
OpenEye OEToolkits 2.0.7C[C@H]1CCC[C@]23N1C[C@@]4(Cc5c6cccc(c6[nH]c5C([C@H]4C2)(C)C)CC=C(C)C)NC3=O

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InChI

InChI 1.03InChI=1S/C28H37N3O/c1-17(2)11-12-19-9-6-10-20-21-14-27-16-31-18(3)8-7-13-28(31,25(32)30-27)15-22(27)26(4,5)24(21)29-23(19)20/h6,9-11,18,22,29H,7-8,12-16H2,1-5H3,(H,30,32)/t18-,22+,27+,28-/m0/s1

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InChIKey

InChI 1.03OMTRTWVJZBEAAJ-AEQSLLNGSA-N

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PDB entries

Showing all 1 items

PDB-7kpt:
Crystal structure of CtdE in complex with FAD and substrate 4

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