Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

329 : Summary

Code

329

One-letter code

X

Molecule name

(2S)-2-methyl-2,3-dihydrothieno[2,3-f][1,4]oxazepin-5-amine

Systematic names

ProgramVersionName
ACDLabs 10.04 (2S)-2-methyl-2,3-dihydrothieno[2,3-f][1,4]oxazepin-5-amine
OpenEye OEToolkits 1.5.0 (2S)-2-methyl-2,3-dihydrothieno[2,3-f][1,4]oxazepin-5-amine

Formula

C8 H10 N2 O S

Formal charge

0

Molecular weight

182.243 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 N1=C(N)c2sccc2OC(C1)C
SMILES CACTVS 3.341 C[CH]1CN=C(N)c2sccc2O1
SMILES OpenEye OEToolkits 1.5.0 CC1CN=C(c2c(ccs2)O1)N
Canonical SMILES CACTVS 3.341 C[C@H]1CN=C(N)c2sccc2O1
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@H]1CN=C(c2c(ccs2)O1)N

IUPAC InChI

InChI=1S/C8H10N2OS/c1-5-4-10-8(9)7-6(11-5)2-3-12-7/h2-3,5H,4H2,1H3,(H2,9,10)/t5-/m0/s1

IUPAC InChI key

TUOXPJFCQDMQOX-YFKPBYRVSA-N
329

wwPDB Information

Atom count

22 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-09-26

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned