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94A

Summary
Name:(4R,7S)-7-hydroxy-1-(4-methoxybenzyl)-7-methyl-4,5,6,7-tetrahydro-1H-benzotriazol-4-yl propan-2-ylcarbamate
Formula:C19 H26 N4 O4
Formal charge:0
Formula weight:374.434 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(4R,7S)-7-hydroxy-1-(4-methoxybenzyl)-7-methyl-4,5,6,7-tetrahydro-1H-benzotriazol-4-yl propan-2-ylcarbamate
OpenEye OEToolkits1.9.2[(4R,7S)-1-[(4-methoxyphenyl)methyl]-7-methyl-7-oxidanyl-5,6-dihydro-4H-benzotriazol-4-yl] N-propan-2-ylcarbamate

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(NC(C)C)OC1CCC(c2c1nnn2Cc3ccc(OC)cc3)(C)O
InChIInChI1.03InChI=1S/C19H26N4O4/c1-12(2)20-18(24)27-15-9-10-19(3,25)17-16(15)21-22-23(17)11-13-5-7-14(26-4)8-6-13/h5-8,12,15,25H,9-11H2,1-4H3,(H,20,24)/t15-,19+/m1/s1
InChIKeyInChI1.03CDAJJINZTVFCPA-BEFAXECRSA-N
SMILES_CANONICALCACTVS3.385COc1ccc(Cn2nnc3[C@@H](CC[C@](C)(O)c23)OC(=O)NC(C)C)cc1
SMILESCACTVS3.385COc1ccc(Cn2nnc3[CH](CC[C](C)(O)c23)OC(=O)NC(C)C)cc1
SMILES_CANONICALOpenEye OEToolkits1.9.2CC(C)NC(=O)O[C@@H]1CC[C@](c2c1nnn2Cc3ccc(cc3)OC)(C)O
SMILESOpenEye OEToolkits1.9.2CC(C)NC(=O)OC1CCC(c2c1nnn2Cc3ccc(cc3)OC)(C)O

217705

PDB entries from 2024-03-27

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