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J63

Summary
Name:1-[(benzyloxy)methyl]-6-(cyclohexylmethyl)-3-hydroxy-5-(propan-2-yl)pyrimidine-2,4(1H,3H)-dione
Formula:C22 H30 N2 O4
Formal charge:0
Formula weight:386.485 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.011-[(benzyloxy)methyl]-6-(cyclohexylmethyl)-3-hydroxy-5-(propan-2-yl)pyrimidine-2,4(1H,3H)-dione
OpenEye OEToolkits2.0.66-(cyclohexylmethyl)-3-oxidanyl-1-(phenylmethoxymethyl)-5-propan-2-yl-pyrimidine-2,4-dione

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C3C(=C(CC1CCCCC1)N(COCc2ccccc2)C(N3O)=O)C(C)C
InChIInChI1.03InChI=1S/C22H30N2O4/c1-16(2)20-19(13-17-9-5-3-6-10-17)23(22(26)24(27)21(20)25)15-28-14-18-11-7-4-8-12-18/h4,7-8,11-12,16-17,27H,3,5-6,9-10,13-15H2,1-2H3
InChIKeyInChI1.03ROZLWEMOPMWULZ-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CC(C)C1=C(CC2CCCCC2)N(COCc3ccccc3)C(=O)N(O)C1=O
SMILESCACTVS3.385CC(C)C1=C(CC2CCCCC2)N(COCc3ccccc3)C(=O)N(O)C1=O
SMILES_CANONICALOpenEye OEToolkits2.0.6CC(C)C1=C(N(C(=O)N(C1=O)O)COCc2ccccc2)CC3CCCCC3
SMILESOpenEye OEToolkits2.0.6CC(C)C1=C(N(C(=O)N(C1=O)O)COCc2ccccc2)CC3CCCCC3

217705

PDB entries from 2024-03-27

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