Chemical Components in the PDB

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67X : Summary

Code

67X

One-letter code

X

Molecule name

(3R)-3-methyl-1,2,3,4-tetrahydroquinoline-8-sulfonamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (3R)-3-methyl-1,2,3,4-tetrahydroquinoline-8-sulfonamide
OpenEye OEToolkits 2.0.4 (3~{R})-3-methyl-1,2,3,4-tetrahydroquinoline-8-sulfonamide

Formula

C10 H14 N2 O2 S

Formal charge

0

Molecular weight

226.295 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c12NCC(Cc1cccc2S(=O)(N)=O)C
SMILES CACTVS 3.385 C[CH]1CNc2c(C1)cccc2[S](N)(=O)=O
SMILES OpenEye OEToolkits 2.0.4 CC1Cc2cccc(c2NC1)S(=O)(=O)N
Canonical SMILES CACTVS 3.385 C[C@H]1CNc2c(C1)cccc2[S](N)(=O)=O
Canonical SMILES OpenEye OEToolkits 2.0.4 C[C@@H]1Cc2cccc(c2NC1)S(=O)(=O)N

IUPAC InChI

InChI=1S/C10H14N2O2S/c1-7-5-8-3-2-4-9(15(11,13)14)10(8)12-6-7/h2-4,7,12H,5-6H2,1H3,(H2,11,13,14)/t7-/m1/s1

IUPAC InChI key

UVJPSTJAUUZEKC-SSDOTTSWSA-N
67X

wwPDB Information

Atom count

29 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-02-16

Last modified at

2016-03-18

Status

Released

Obsoleted

Not Assigned