PDB Chemical Component 332

Ideal Model

Chemical Description

Name (3R)-3-[(1,2,3,4-tetrahydroisoquinolin-7-yloxy)methyl]-2,3-dihydrothieno[2,3-f][1,4]oxazepin-5-amine
Formula C17 H19 N3 O2 S
Formal charge 0
Molecular weight 329.417 g/mol
Component type NON-POLYMER

Chemical features

Atom count 42
Chiral atom count 1
Chiral atoms C11
Bond count 45
Aromatic bond count 11

Chemical Identifiers

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

Chemical Descriptors

Stereo SMILES (CACTVS) NC1=N[C@H](COc2ccc3CCNCc3c2)COc4ccsc14
SMILES (CACTVS) NC1=N[CH](COc2ccc3CCNCc3c2)COc4ccsc14
Stereo SMILES (OpenEye) c1cc2c(cc1OC[C@@H]3COc4ccsc4C(=N3)N)CNCC2
InChI descriptor InChI=1/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/f/h18H2
InChIKey descriptor UDFXWCLBONUMNA-MDBFVNGKDA

Status Information

Last modified 2008-10-14
Created 2008-09-26
Release status REL
Model PDB code 3EBF
Processing site RCSB