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SummaryGeometryRelated PDB entries

KU4

Summary
Name:2-{(2S)-1-[3-(2-chlorophenyl)propanoyl]pyrrolidin-2-yl}-5-hydroxy-6-oxo-N-(2-phenoxyethyl)-1,6-dihydropyrimidine-4-carboxamide
Formula:C26 H27 Cl N4 O5
Formal charge:0
Formula weight:510.969 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.012-{(2S)-1-[3-(2-chlorophenyl)propanoyl]pyrrolidin-2-yl}-5-hydroxy-6-oxo-N-(2-phenoxyethyl)-1,6-dihydropyrimidine-4-carboxamide
OpenEye OEToolkits2.0.62-[(2~{S})-1-[3-(2-chlorophenyl)propanoyl]pyrrolidin-2-yl]-5-oxidanyl-6-oxidanylidene-~{N}-(2-phenoxyethyl)-1~{H}-pyrimidine-4-carboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01C2(=O)C(O)=C(C(=O)NCCOc1ccccc1)N=C(N2)C3CCCN3C(CCc4c(cccc4)Cl)=O
InChIInChI1.03InChI=1S/C26H27ClN4O5/c27-19-10-5-4-7-17(19)12-13-21(32)31-15-6-11-20(31)24-29-22(23(33)26(35)30-24)25(34)28-14-16-36-18-8-2-1-3-9-18/h1-5,7-10,20,33H,6,11-16H2,(H,28,34)(H,29,30,35)/t20-/m0/s1
InChIKeyInChI1.03KNLWMGHUBQQSMB-FQEVSTJZSA-N
SMILES_CANONICALCACTVS3.385OC1=C(N=C(NC1=O)[C@@H]2CCCN2C(=O)CCc3ccccc3Cl)C(=O)NCCOc4ccccc4
SMILESCACTVS3.385OC1=C(N=C(NC1=O)[CH]2CCCN2C(=O)CCc3ccccc3Cl)C(=O)NCCOc4ccccc4
SMILES_CANONICALOpenEye OEToolkits2.0.6c1ccc(cc1)OCCNC(=O)C2=C(C(=O)NC(=N2)[C@@H]3CCCN3C(=O)CCc4ccccc4Cl)O
SMILESOpenEye OEToolkits2.0.6c1ccc(cc1)OCCNC(=O)C2=C(C(=O)NC(=N2)C3CCCN3C(=O)CCc4ccccc4Cl)O

223166

PDB entries from 2024-07-31

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