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SummaryGeometryRelated PDB entries

BZ4

Summary
Name: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
Formula:C31 H25 Cl N6 O10
Formal charge:0
Formula weight:677.017 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01N-[(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 OEToolkits2.0.62-[[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

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c6(CN(Cc1nc(co1)C(N)=O)C(c5nc(CN(Cc2ccc3c(c2)OCO3)C(=O)c4nc(CCl)oc4)oc5)=O)ccc7c(c6)OCO7
InChIInChI1.03InChI=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)
InChIKeyInChI1.03ZSCMZNFJKJBCQT-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385NC(=O)c1coc(CN(Cc2ccc3OCOc3c2)C(=O)c4coc(CN(Cc5ccc6OCOc6c5)C(=O)c7coc(CCl)n7)n4)n1
SMILESCACTVS3.385NC(=O)c1coc(CN(Cc2ccc3OCOc3c2)C(=O)c4coc(CN(Cc5ccc6OCOc6c5)C(=O)c7coc(CCl)n7)n4)n1
SMILES_CANONICALOpenEye OEToolkits2.0.6c1cc2c(cc1CN(Cc3nc(co3)C(=O)N)C(=O)c4coc(n4)CN(Cc5ccc6c(c5)OCO6)C(=O)c7coc(n7)CCl)OCO2
SMILESOpenEye OEToolkits2.0.6c1cc2c(cc1CN(Cc3nc(co3)C(=O)N)C(=O)c4coc(n4)CN(Cc5ccc6c(c5)OCO6)C(=O)c7coc(n7)CCl)OCO2

220472

PDB entries from 2024-05-29

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