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- ChemComp-HLB: 5-[3,3-dimethyl-2-[5-(1,3,3-trimethylindol-2-ylidene)penta-1,3-di... -

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Basic information

EntryDatabase: PDB chemical components / ID: HLB
NameName: 5-[3,3-dimethyl-2-[5-(1,3,3-trimethylindol-2-ylidene)penta-1,3-dienyl]indol-1-ium-1-yl]-~{N}-[8-[[(1~{R},2~{S},3~{S},4~{S},5~{R})-2,3,4,5-tetrakis(oxidanyl)cyclohexyl]amino]octyl]pentanamide

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Chemical information

Composition
Formula: C45H65N4O5 / Number of atoms: 119 / Formula weight: 742.021 / Formal charge: 1
Others

6q7j

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HLB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6Q7J
History
Create componentDec 13, 2018
Initial releaseJun 5, 2019
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 3.385CN1c2ccccc2C(C)(C)C1=CC=CC=CC3=[N+](CCCCC(=O)NCCCCCCCCN[CH]4C[CH](O)[CH](O)[CH](O)[CH]4O)c5ccccc5C3(C)C
OpenEye OEToolkits 2.0.6CC1(c2ccccc2[N+](=C1C=CC=CC=C3C(c4ccccc4N3C)(C)C)CCCCC(=O)NCCCCCCCCNC5CC(C(C(C5O)O)O)O)C

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SMILES CANONICAL

CACTVS 3.385CN1c2ccccc2C(C)(C)C1=CC=CC=CC3=[N+](CCCCC(=O)NCCCCCCCCN[C@@H]4C[C@@H](O)[C@H](O)[C@@H](O)[C@H]4O)c5ccccc5C3(C)C
OpenEye OEToolkits 2.0.6CC1(c2ccccc2[N+](=C1C=CC=CC=C3C(c4ccccc4N3C)(C)C)CCCCC(=O)NCCCCCCCCN[C@@H]5C[C@H]([C@@H]([C@H]([C@H]5O)O)O)O)C

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InChI

InChI 1.03InChI=1S/C45H64N4O5/c1-44(2)32-21-13-15-23-35(32)48(5)38(44)25-11-10-12-26-39-45(3,4)33-22-14-16-24-36(33)49(39)30-20-17-27-40(51)47-29-19-9-7-6-8-18-28-46-34-31-37(50)42(53)43(54)41(34)52/h10-16,21-26,34,37,41-43,46,50,52-54H,6-9,17-20,27-31H2,1-5H3/p+1/t34-,37-,41+,42+,43+/m1/s1

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InChIKey

InChI 1.03QVZIJCUKVKFUJR-XDYJFVOXSA-O

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PDB entries

Showing all 1 items

PDB-6q7j:
GH3 exo-beta-xylosidase (XlnD) in complex with xylobiose aziridine activity based probe

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