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LXG

Summary
Name:8-[(E)-2-cyclopropylethenyl]-2-[(dimethylamino)methyl][1]benzothieno[3,2-d]pyrimidin-4(3H)-one
Formula:C18 H19 N3 O S
Formal charge:0
Formula weight:325.428 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs11.028-[(E)-2-cyclopropylethenyl]-2-[(dimethylamino)methyl][1]benzothieno[3,2-d]pyrimidin-4(3H)-one
OpenEye OEToolkits1.6.18-[(E)-2-cyclopropylethenyl]-2-(dimethylaminomethyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs11.02O=C2NC(=Nc1c4c(sc12)ccc(/C=C/C3CC3)c4)CN(C)C
SMILES_CANONICALCACTVS3.352CN(C)CC1=Nc2c(sc3ccc(/C=C/C4CC4)cc23)C(=O)N1
SMILESCACTVS3.352CN(C)CC1=Nc2c(sc3ccc(C=CC4CC4)cc23)C(=O)N1
SMILES_CANONICALOpenEye OEToolkits1.7.0CN(C)CC1=Nc2c3cc(ccc3sc2C(=O)N1)/C=C/C4CC4
SMILESOpenEye OEToolkits1.7.0CN(C)CC1=Nc2c3cc(ccc3sc2C(=O)N1)C=CC4CC4
InChIInChI1.03InChI=1S/C18H19N3OS/c1-21(2)10-15-19-16-13-9-12(6-5-11-3-4-11)7-8-14(13)23-17(16)18(22)20-15/h5-9,11H,3-4,10H2,1-2H3,(H,19,20,22)/b6-5+
InChIKeyInChI1.03CPHAAKSWOQSYIW-AATRIKPKSA-N

223532

PDB entries from 2024-08-07

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