Chemical Components in the PDB

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332 : Summary

Code

332

One-letter code

X

Molecule name

(3R)-3-[(1,2,3,4-tetrahydroisoquinolin-7-yloxy)methyl]-2,3-dihydrothieno[2,3-f][1,4]oxazepin-5-amine

Systematic names

ProgramVersionName
ACDLabs 10.04 (3R)-3-[(1,2,3,4-tetrahydroisoquinolin-7-yloxy)methyl]-2,3-dihydrothieno[2,3-f][1,4]oxazepin-5-amine
OpenEye OEToolkits 1.5.0 (3R)-3-(1,2,3,4-tetrahydroisoquinolin-7-yloxymethyl)-2,3-dihydrothieno[2,3-f][1,4]oxazepin-5-amine

Formula

C17 H19 N3 O2 S

Formal charge

0

Molecular weight

329.417 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 N1=C(N)c4sccc4OCC1COc2cc3c(cc2)CCNC3
SMILES CACTVS 3.341 NC1=N[CH](COc2ccc3CCNCc3c2)COc4ccsc14
SMILES OpenEye OEToolkits 1.5.0 c1cc2c(cc1OCC3COc4ccsc4C(=N3)N)CNCC2
Canonical SMILES CACTVS 3.341 NC1=N[C@H](COc2ccc3CCNCc3c2)COc4ccsc14
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc2c(cc1OC[C@@H]3COc4ccsc4C(=N3)N)CNCC2

IUPAC InChI

InChI=1S/C17H19N3O2S/c18-17-16-15(4-6-23-16)22-10-13(20-17)9-21-14-2-1-11-3-5-19-8-12(11)7-14/h1-2,4,6-7,13,19H,3,5,8-10H2,(H2,18,20)/t13-/m1/s1

IUPAC InChI key

UDFXWCLBONUMNA-CYBMUJFWSA-N
332

wwPDB Information

Atom count

42 (23 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