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SummaryGeometryRelated PDB entries

74F

Summary
Name:3-(benzotriazol-1-yl)-5-[1-methyl-5-[(1~{S})-1-morpholin-4-ylethyl]-1,2,4-triazol-3-yl]pyrazin-2-amine
Formula:C19 H22 N10 O
Formal charge:0
Formula weight:406.444 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.53-(benzotriazol-1-yl)-5-[1-methyl-5-[(1~{S})-1-morpholin-4-ylethyl]-1,2,4-triazol-3-yl]pyrazin-2-amine

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C19H22N10O/c1-12(28-7-9-30-10-8-28)18-23-17(25-27(18)2)14-11-21-16(20)19(22-14)29-15-6-4-3-5-13(15)24-26-29/h3-6,11-12H,7-10H2,1-2H3,(H2,20,21)/t12-/m0/s1
InChIKeyInChI1.03FXHVFSHZRDKMCE-LBPRGKRZSA-N
SMILES_CANONICALCACTVS3.385C[C@H](N1CCOCC1)c2nc(nn2C)c3cnc(N)c(n3)n4nnc5ccccc45
SMILESCACTVS3.385C[CH](N1CCOCC1)c2nc(nn2C)c3cnc(N)c(n3)n4nnc5ccccc45
SMILES_CANONICALOpenEye OEToolkits2.0.5C[C@@H](c1nc(nn1C)c2cnc(c(n2)n3c4ccccc4nn3)N)N5CCOCC5
SMILESOpenEye OEToolkits2.0.5CC(c1nc(nn1C)c2cnc(c(n2)n3c4ccccc4nn3)N)N5CCOCC5

222415

PDB entries from 2024-07-10

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