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SummaryGeometryRelated PDB entries

YO4

Summary
Name:2-({(1R)-1-[2-(4,4-dimethylpiperidin-1-yl)-3,6-dimethyl-4-oxo-4H-1-benzopyran-8-yl]ethyl}amino)benzoic acid
Formula:C27 H32 N2 O4
Formal charge:0
Formula weight:448.554 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.012-({(1R)-1-[2-(4,4-dimethylpiperidin-1-yl)-3,6-dimethyl-4-oxo-4H-1-benzopyran-8-yl]ethyl}amino)benzoic acid
OpenEye OEToolkits2.0.72-[[(1~{R})-1-[2-(4,4-dimethylpiperidin-1-yl)-3,6-dimethyl-4-oxidanylidene-chromen-8-yl]ethyl]amino]benzoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(O)c1ccccc1NC(C)c1cc(C)cc2c1OC(=C(C)C2=O)N1CCC(C)(C)CC1
InChIInChI1.06InChI=1S/C27H32N2O4/c1-16-14-20(18(3)28-22-9-7-6-8-19(22)26(31)32)24-21(15-16)23(30)17(2)25(33-24)29-12-10-27(4,5)11-13-29/h6-9,14-15,18,28H,10-13H2,1-5H3,(H,31,32)/t18-/m1/s1
InChIKeyInChI1.06WTFFQZJMEWAKGP-GOSISDBHSA-N
SMILES_CANONICALCACTVS3.385C[C@@H](Nc1ccccc1C(O)=O)c2cc(C)cc3C(=O)C(=C(Oc23)N4CCC(C)(C)CC4)C
SMILESCACTVS3.385C[CH](Nc1ccccc1C(O)=O)c2cc(C)cc3C(=O)C(=C(Oc23)N4CCC(C)(C)CC4)C
SMILES_CANONICALOpenEye OEToolkits2.0.7Cc1cc2c(c(c1)[C@@H](C)Nc3ccccc3C(=O)O)OC(=C(C2=O)C)N4CCC(CC4)(C)C
SMILESOpenEye OEToolkits2.0.7Cc1cc2c(c(c1)C(C)Nc3ccccc3C(=O)O)OC(=C(C2=O)C)N4CCC(CC4)(C)C

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PDB entries from 2024-09-11

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