Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

TW6 : Summary

Code

TW6

One-letter code

X

Molecule name

[(1'R)-6'-hydroxy-1'-{4-[2-(methylamino)ethoxy]phenyl}-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl](phenyl)methanone

Systematic names

ProgramVersionName
ACDLabs 12.01 [(1'R)-6'-hydroxy-1'-{4-[2-(methylamino)ethoxy]phenyl}-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl](phenyl)methanone
OpenEye OEToolkits 2.0.7 [(1~{R})-1-[4-[2-(methylamino)ethoxy]phenyl]-6-oxidanyl-spiro[1,4-dihydroisoquinoline-3,1'-cyclopropane]-2-yl]-phenyl-methanone

Formula

C27 H28 N2 O3

Formal charge

0

Molecular weight

428.523 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CNCCOc1ccc(cc1)C1c2ccc(O)cc2CC2(CC2)N1C(=O)c1ccccc1
SMILES CACTVS 3.385 CNCCOc1ccc(cc1)[CH]2N(C(=O)c3ccccc3)C4(CC4)Cc5cc(O)ccc25
SMILES OpenEye OEToolkits 2.0.7 CNCCOc1ccc(cc1)C2c3ccc(cc3CC4(N2C(=O)c5ccccc5)CC4)O
Canonical SMILES CACTVS 3.385 CNCCOc1ccc(cc1)[C@H]2N(C(=O)c3ccccc3)C4(CC4)Cc5cc(O)ccc25
Canonical SMILES OpenEye OEToolkits 2.0.7 CNCCOc1ccc(cc1)[C@@H]2c3ccc(cc3CC4(N2C(=O)c5ccccc5)CC4)O

IUPAC InChI

InChI=1S/C27H28N2O3/c1-28-15-16-32-23-10-7-19(8-11-23)25-24-12-9-22(30)17-21(24)18-27(13-14-27)29(25)26(31)20-5-3-2-4-6-20/h2-12,17,25,28,30H,13-16,18H2,1H3/t25-/m1/s1

IUPAC InChI key

KHXUKSQBIZHFOJ-RUZDIDTESA-N
TW6

wwPDB Information

Atom count

60 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-07-28

Last modified at

2023-06-30

Status

Released

Obsoleted

Not Assigned