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- ChemComp-BZ4: N-[(2H-1,3-benzodioxol-5-yl)methyl]-2-({[(2H-1,3-benzodioxol-5-yl... -

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Basic information

EntryDatabase: PDB chemical components / ID: BZ4
NameName: N-[(2H-1,3-benzodioxol-5-yl)methyl]-2-({[(2H-1,3-benzodioxol-5-yl)methyl][2-(chloromethyl)-1,3-oxazole-4-carbonyl]amino}methyl)-N-[(4-carbamoyl-1,3-oxazol-2-yl)methyl]-1,3-oxazole-4-carboxamide

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Chemical information

Composition
Formula: C31H25ClN6O10 / Number of atoms: 73 / Formula weight: 677.017 / Formal charge: 0
Others

6avk

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BZ4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6AVK
History
Create componentSep 5, 2017
Initial releaseAug 8, 2018
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 12.01c6(CN(Cc1nc(co1)C(N)=O)C(c5nc(CN(Cc2ccc3c(c2)OCO3)C(=O)c4nc(CCl)oc4)oc5)=O)ccc7c(c6)OCO7
CACTVS 3.385NC(=O)c1coc(CN(Cc2ccc3OCOc3c2)C(=O)c4coc(CN(Cc5ccc6OCOc6c5)C(=O)c7coc(CCl)n7)n4)n1
OpenEye OEToolkits 2.0.6c1cc2c(cc1CN(Cc3nc(co3)C(=O)N)C(=O)c4coc(n4)CN(Cc5ccc6c(c5)OCO6)C(=O)c7coc(n7)CCl)OCO2

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SMILES CANONICAL

CACTVS 3.385NC(=O)c1coc(CN(Cc2ccc3OCOc3c2)C(=O)c4coc(CN(Cc5ccc6OCOc6c5)C(=O)c7coc(CCl)n7)n4)n1
OpenEye OEToolkits 2.0.6c1cc2c(cc1CN(Cc3nc(co3)C(=O)N)C(=O)c4coc(n4)CN(Cc5ccc6c(c5)OCO6)C(=O)c7coc(n7)CCl)OCO2

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InChI

InChI 1.03InChI=1S/C31H25ClN6O10/c32-7-26-35-20(13-42-26)30(40)38(9-18-2-4-23-25(6-18)48-16-46-23)11-28-36-21(14-44-28)31(41)37(10-27-34-19(12-43-27)29(33)39)8-17-1-3-22-24(5-17)47-15-45-22/h1-6,12-14H,7-11,15-16H2,(H2,33,39)

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InChIKey

InChI 1.03ZSCMZNFJKJBCQT-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(2H-1,3-benzodioxol-5-yl)methyl]-2-({[(2H-1,3-benzodioxol-5-yl)methyl][2-(chloromethyl)-1,3-oxazole-4-carbonyl]amino}methyl)-N-[(4-carbamoyl-1,3-oxazol-2-yl)methyl]-1,3-oxazole-4-carboxamide
OpenEye OEToolkits 2.0.62-[[1,3-benzodioxol-5-ylmethyl-[[2-[[1,3-benzodioxol-5-ylmethyl-[[2-(chloromethyl)-1,3-oxazol-4-yl]carbonyl]amino]methyl]-1,3-oxazol-4-yl]carbonyl]amino]methyl]-1,3-oxazole-4-carboxamide

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PDB entries

Showing all 1 items

PDB-6avk:
Streptavidin bound to peptide-like compound KPM-6

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