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- ChemComp-KW2: (2~{R},3~{R},4~{S},5~{R})-2-[3-[[[(1~{R},2~{R},3~{R},5~{S})-2,6,6... -

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Basic information

EntryDatabase: PDB chemical components / ID: KW2
NameName: (2~{R},3~{R},4~{S},5~{R})-2-[3-[[[(1~{R},2~{R},3~{R},5~{S})-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]methyl]indol-1-yl]oxane-3,4,5-triol

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Chemical information

Composition
Formula: C24H34N2O4 / Number of atoms: 64 / Formula weight: 414.538 / Formal charge: 0
Others

8a1r

Type: non-polymer / PDB classification: HETAIN / Three letter code: KW2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8A1R
History
Create componentJun 7, 2022
Modify descriptorAug 22, 2022
Initial releaseJun 14, 2023
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

CACTVS 3.385C[CH]1[CH](C[CH]2C[CH]1C2(C)C)NCc3cn([CH]4OC[CH](O)[CH](O)[CH]4O)c5ccccc35
OpenEye OEToolkits 2.0.7CC1C2CC(C2(C)C)CC1NCc3cn(c4c3cccc4)C5C(C(C(CO5)O)O)O

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SMILES CANONICAL

CACTVS 3.385C[C@H]1[C@@H](C[C@@H]2C[C@H]1C2(C)C)NCc3cn([C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)c5ccccc35
OpenEye OEToolkits 2.0.7C[C@@H]1[C@H]2C[C@H](C2(C)C)C[C@H]1NCc3cn(c4c3cccc4)[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O

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InChI

InChI 1.06InChI=1S/C24H34N2O4/c1-13-17-8-15(24(17,2)3)9-18(13)25-10-14-11-26(19-7-5-4-6-16(14)19)23-22(29)21(28)20(27)12-30-23/h4-7,11,13,15,17-18,20-23,25,27-29H,8-10,12H2,1-3H3/t13-,15+,17-,18-,20-,21+,22-,23-/m1/s1

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InChIKey

InChI 1.06REWBXBSHPDNQFU-SSADRMGMSA-N

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PDB entries

Showing all 1 items

PDB-8a1r:
cryo-EM structure of thioredoxin glutathione reductase in complex with a non-competitive inhibitor

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