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SummaryGeometryRelated PDB entries

AOU

Summary
Name:(2E)-3-{3-[3-(2,6-dichlorophenyl)-5-(propan-2-yl)-1,2-oxazole-4-carbonyl]-1-methyl-1H-indol-7-yl}prop-2-enoic acid
Formula:C25 H20 Cl2 N2 O4
Formal charge:0
Formula weight:483.343 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(2E)-3-{3-[3-(2,6-dichlorophenyl)-5-(propan-2-yl)-1,2-oxazole-4-carbonyl]-1-methyl-1H-indol-7-yl}prop-2-enoic acid
OpenEye OEToolkits2.0.6(~{E})-3-[3-[[3-[2,6-bis(chloranyl)phenyl]-5-propan-2-yl-1,2-oxazol-4-yl]carbonyl]-1-methyl-indol-7-yl]prop-2-enoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c4cc(c(c3noc(c3C(c1cn(c2c1cccc2[C@H]=CC(O)=O)C)=O)C(C)C)c(c4)Cl)Cl
InChIInChI1.03InChI=1S/C25H20Cl2N2O4/c1-13(2)25-21(22(28-33-25)20-17(26)8-5-9-18(20)27)24(32)16-12-29(3)23-14(10-11-19(30)31)6-4-7-15(16)23/h4-13H,1-3H3,(H,30,31)/b11-10+
InChIKeyInChI1.03UIMYWZDHAJEOJS-ZHACJKMWSA-N
SMILES_CANONICALCACTVS3.385CC(C)c1onc(c2c(Cl)cccc2Cl)c1C(=O)c3cn(C)c4c(cccc34)/C=C/C(O)=O
SMILESCACTVS3.385CC(C)c1onc(c2c(Cl)cccc2Cl)c1C(=O)c3cn(C)c4c(cccc34)C=CC(O)=O
SMILES_CANONICALOpenEye OEToolkits2.0.6CC(C)c1c(c(no1)c2c(cccc2Cl)Cl)C(=O)c3cn(c4c3cccc4/C=C/C(=O)O)C
SMILESOpenEye OEToolkits2.0.6CC(C)c1c(c(no1)c2c(cccc2Cl)Cl)C(=O)c3cn(c4c3cccc4C=CC(=O)O)C

218196

PDB entries from 2024-04-10

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