Chemical Components in the PDB

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ENT : Summary

Code

ENT

One-letter code

X

Molecule name

3(R)-METHYLCARBAMOYL-7-SULFOAMINO-3,4-DIHYDRO-1H-ISOQUINOLINE-2-CARBOXYLIC ACID TERT-BUTYL ESTER

Systematic names

ProgramVersionName
ACDLabs 10.04 [(3R)-2-(tert-butoxycarbonyl)-3-(methylcarbamoyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]sulfamic acid
OpenEye OEToolkits 1.5.0 [(3R)-3-(methylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfamic acid

Formula

C16 H23 N3 O6 S

Formal charge

0

Molecular weight

385.435 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=S(=O)(O)Nc1ccc2c(c1)CN(C(=O)OC(C)(C)C)C(C(=O)NC)C2
SMILES CACTVS 3.341 CNC(=O)[CH]1Cc2ccc(N[S](O)(=O)=O)cc2CN1C(=O)OC(C)(C)C
SMILES OpenEye OEToolkits 1.5.0 CC(C)(C)OC(=O)N1Cc2cc(ccc2CC1C(=O)NC)NS(=O)(=O)O
Canonical SMILES CACTVS 3.341 CNC(=O)[C@H]1Cc2ccc(N[S](O)(=O)=O)cc2CN1C(=O)OC(C)(C)C
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(C)(C)OC(=O)N1Cc2cc(ccc2C[C@@H]1C(=O)NC)NS(=O)(=O)O

IUPAC InChI

InChI=1S/C16H23N3O6S/c1-16(2,3)25-15(21)19-9-11-7-12(18-26(22,23)24)6-5-10(11)8-13(19)14(20)17-4/h5-7,13,18H,8-9H2,1-4H3,(H,17,20)(H,22,23,24)/t13-/m1/s1

IUPAC InChI key

PPSSYXOFPICMQD-CYBMUJFWSA-N
ENT

wwPDB Information

Atom count

49 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-12-01

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned