Chemical Components in the PDB

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6S4 : Summary

Code

6S4

One-letter code

X

Molecule name

(3~{S})-~{N}-~{tert}-butyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.5 (3~{S})-~{N}-~{tert}-butyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

Formula

C14 H20 N2 O

Formal charge

0

Molecular weight

232.321 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(C)(C)NC(=O)[CH]1Cc2ccccc2CN1
SMILES OpenEye OEToolkits 2.0.5 CC(C)(C)NC(=O)C1Cc2ccccc2CN1
Canonical SMILES CACTVS 3.385 CC(C)(C)NC(=O)[C@@H]1Cc2ccccc2CN1
Canonical SMILES OpenEye OEToolkits 2.0.5 CC(C)(C)NC(=O)[C@@H]1Cc2ccccc2CN1

IUPAC InChI

InChI=1S/C14H20N2O/c1-14(2,3)16-13(17)12-8-10-6-4-5-7-11(10)9-15-12/h4-7,12,15H,8-9H2,1-3H3,(H,16,17)/t12-/m0/s1

IUPAC InChI key

DMJXRYSGXCLCFP-LBPRGKRZSA-N
6S4

wwPDB Information

Atom count

37 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-06-10

Last modified at

2016-07-08

Status

Released

Obsoleted

Not Assigned