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SummaryGeometryRelated PDB entries

A1AEG

Summary
Name:(7-methoxy-2-{2-[(1S,3S,4S)-3-(3-methoxy-2-methyl-5-nitrophenyl)-1-methyl-5-oxo-1,5-dihydroimidazo[1,5-a]pyridin-2(3H)-yl]-2-oxoethoxy}quinolin-8-yl)acetic acid
Formula:C30 H28 N4 O9
Formal charge:0
Formula weight:588.565 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(7-methoxy-2-{2-[(1S,3S,4S)-3-(3-methoxy-2-methyl-5-nitrophenyl)-1-methyl-5-oxo-1,5-dihydroimidazo[1,5-a]pyridin-2(3H)-yl]-2-oxoethoxy}quinolin-8-yl)acetic acid
OpenEye OEToolkits2.0.72-[7-methoxy-2-[2-[(1~{S},3~{S})-3-(3-methoxy-2-methyl-5-nitro-phenyl)-1-methyl-5-oxidanylidene-1,3-dihydroimidazo[1,5-a]pyridin-2-yl]-2-oxidanylidene-ethoxy]quinolin-8-yl]ethanoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(O)Cc1c(OC)ccc2ccc(nc21)OCC(=O)N1C(C)C2=CC=CC(=O)N2C1c1cc(cc(OC)c1C)[N+]([O-])=O
InChIInChI1.06InChI=1S/C30H28N4O9/c1-16-20(12-19(34(39)40)13-24(16)42-4)30-32(17(2)22-6-5-7-26(35)33(22)30)27(36)15-43-25-11-9-18-8-10-23(41-3)21(14-28(37)38)29(18)31-25/h5-13,17,30H,14-15H2,1-4H3,(H,37,38)/t17-,30-/m0/s1
InChIKeyInChI1.06DVMANWDLYSAEPI-ZOKDDAQRSA-N
SMILES_CANONICALCACTVS3.385COc1cc(cc([C@H]2N([C@@H](C)C3=CC=CC(=O)N23)C(=O)COc4ccc5ccc(OC)c(CC(O)=O)c5n4)c1C)[N+]([O-])=O
SMILESCACTVS3.385COc1cc(cc([CH]2N([CH](C)C3=CC=CC(=O)N23)C(=O)COc4ccc5ccc(OC)c(CC(O)=O)c5n4)c1C)[N+]([O-])=O
SMILES_CANONICALOpenEye OEToolkits2.0.7Cc1c(cc(cc1OC)[N+](=O)[O-])[C@H]2N([C@H](C3=CC=CC(=O)N23)C)C(=O)COc4ccc5ccc(c(c5n4)CC(=O)O)OC
SMILESOpenEye OEToolkits2.0.7Cc1c(cc(cc1OC)[N+](=O)[O-])C2N(C(C3=CC=CC(=O)N23)C)C(=O)COc4ccc5ccc(c(c5n4)CC(=O)O)OC

224201

PDB entries from 2024-08-28

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