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- ChemComp-HKW: 6-[3,3-dimethyl-2-[(1~{E},3~{E},5~{E})-5-(1,3,3-trimethylindol-2-... -

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Basic information

EntryDatabase: PDB chemical components / ID: HKW
NameName: 6-[3,3-dimethyl-2-[(1~{E},3~{E},5~{E})-5-(1,3,3-trimethylindol-2-ylidene)penta-1,3-dienyl]indol-1-ium-1-yl]-~{N}-[[1-[[(1~{S},2~{R},3~{R},4~{S},6~{S})-2,3,4,6-tetrakis(oxidanyl)cyclohexyl] ...Name: 6-[3,3-dimethyl-2-[(1~{E},3~{E},5~{E})-5-(1,3,3-trimethylindol-2-ylidene)penta-1,3-dienyl]indol-1-ium-1-yl]-~{N}-[[1-[[(1~{S},2~{R},3~{R},4~{S},6~{S})-2,3,4,6-tetrakis(oxidanyl)cyclohexyl]methyl]-1,2,3-triazol-4-yl]methyl]hexanamide

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Chemical information

Composition
Formula: C42H55N6O5 / Number of atoms: 108 / Formula weight: 723.923 / Formal charge: 1
Others

6q6k

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HKW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6Q6K
History
Create componentDec 13, 2018
Other modificationDec 13, 2018
Other modificationDec 15, 2018
Initial releaseMar 27, 2019
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

CACTVS 3.385CN1c2ccccc2C(C)(C)C1=CC=CC=CC3=[N+](CCCCCC(=O)NCc4cn(C[CH]5[CH](O)C[CH](O)[CH](O)[CH]5O)nn4)c6ccccc6C3(C)C
OpenEye OEToolkits 2.0.6CC1(c2ccccc2[N+](=C1C=CC=CC=C3C(c4ccccc4N3C)(C)C)CCCCCC(=O)NCc5cn(nn5)CC6C(CC(C(C6O)O)O)O)C

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SMILES CANONICAL

CACTVS 3.385CN1c2ccccc2C(C)(C)/C1=C\C=C\C=C\C3=[N+](CCCCCC(=O)NCc4cn(C[C@H]5[C@@H](O)C[C@H](O)[C@@H](O)[C@@H]5O)nn4)c6ccccc6C3(C)C
OpenEye OEToolkits 2.0.6CC1(c2ccccc2[N+](=C1/C=C/C=C/C=C/3\C(c4ccccc4N3C)(C)C)CCCCCC(=O)NCc5cn(nn5)C[C@H]6[C@H](C[C@@H]([C@H]([C@@H]6O)O)O)O)C

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InChI

InChI 1.03InChI=1S/C42H54N6O5/c1-41(2)30-16-11-13-18-32(30)46(5)36(41)20-8-6-9-21-37-42(3,4)31-17-12-14-19-33(31)48(37)23-15-7-10-22-38(51)43-25-28-26-47(45-44-28)27-29-34(49)24-35(50)40(53)39(29)52/h6,8-9,11-14,16-21,26,29,34-35,39-40,49-50,52-53H,7,10,15,22-25,27H2,1-5H3/p+1/t29-,34-,35-,39+,40+/m0/s1

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InChIKey

InChI 1.03PERJBOWNRMIYFC-ZXMFRAEJSA-O

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PDB entries

Showing all 1 items

PDB-6q6k:
Crystal structure of recombinant human beta-glucocerebrosidase in complex with cyclophellitol activity based probe with Cy5 tag (ME569)

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