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TVX : Summary

Code

TVX

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C28 H30 N2 O3

Formal charge

0

Molecular weight

442.549 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CN(C)CCOc1ccc(cc1)C1c2ccc(O)cc2CC2(CC2)N1C(=O)c1ccccc1
SMILES CACTVS 3.385 CN(C)CCOc1ccc(cc1)[CH]2N(C(=O)c3ccccc3)C4(CC4)Cc5cc(O)ccc25
SMILES OpenEye OEToolkits 2.0.7 CN(C)CCOc1ccc(cc1)C2c3ccc(cc3CC4(N2C(=O)c5ccccc5)CC4)O
Canonical SMILES CACTVS 3.385 CN(C)CCOc1ccc(cc1)[C@H]2N(C(=O)c3ccccc3)C4(CC4)Cc5cc(O)ccc25
Canonical SMILES OpenEye OEToolkits 2.0.7 CN(C)CCOc1ccc(cc1)[C@@H]2c3ccc(cc3CC4(N2C(=O)c5ccccc5)CC4)O

IUPAC InChI

InChI=1S/C28H30N2O3/c1-29(2)16-17-33-24-11-8-20(9-12-24)26-25-13-10-23(31)18-22(25)19-28(14-15-28)30(26)27(32)21-6-4-3-5-7-21/h3-13,18,26,31H,14-17,19H2,1-2H3/t26-/m1/s1

IUPAC InChI key

NLBLVCCZMFPTPD-AREMUKBSSA-N
TVX

wwPDB Information

Atom count

63 (33 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

2022-11-04

Status

Released

Obsoleted

Not Assigned