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SK2

Summary
Name:(3R)-METHYLCARBAMOYL-7-SULFOAMINO-3,4-DIHYDRO-1H-ISOQUINOLINE-2-CARBOXYLIC ACID BENZYL ESTER
Formula:C19 H21 N3 O6 S
Formal charge:0
Formula weight:419.452 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04[(3S)-2-[(benzyloxy)carbonyl]-3-(methylcarbamoyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]sulfamic acid
OpenEye OEToolkits1.5.0[(3S)-3-(methylcarbamoyl)-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-7-yl]sulfamic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=S(=O)(O)Nc1ccc3c(c1)CN(C(=O)OCc2ccccc2)C(C(=O)NC)C3
SMILES_CANONICALCACTVS3.341CNC(=O)[C@@H]1Cc2ccc(N[S](O)(=O)=O)cc2CN1C(=O)OCc3ccccc3
SMILESCACTVS3.341CNC(=O)[CH]1Cc2ccc(N[S](O)(=O)=O)cc2CN1C(=O)OCc3ccccc3
SMILES_CANONICALOpenEye OEToolkits1.5.0CNC(=O)[C@@H]1Cc2ccc(cc2CN1C(=O)OCc3ccccc3)NS(=O)(=O)O
SMILESOpenEye OEToolkits1.5.0CNC(=O)C1Cc2ccc(cc2CN1C(=O)OCc3ccccc3)NS(=O)(=O)O
InChIInChI1.03InChI=1S/C19H21N3O6S/c1-20-18(23)17-10-14-7-8-16(21-29(25,26)27)9-15(14)11-22(17)19(24)28-12-13-5-3-2-4-6-13/h2-9,17,21H,10-12H2,1H3,(H,20,23)(H,25,26,27)/t17-/m0/s1
InChIKeyInChI1.03MFDBNNQUDZFSES-KRWDZBQOSA-N

248636

PDB entries from 2026-02-04

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