Chemical Components in the PDB

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QVJ : Summary

Code

QVJ

One-letter code

X

Molecule name

(4R)-6-chloro-N-(isoquinolin-4-yl)-4-{[2-(methylamino)-2-oxoethoxy]methyl}-3,4-dihydro-2H-1-benzopyran-4-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (4R)-6-chloro-N-(isoquinolin-4-yl)-4-{[2-(methylamino)-2-oxoethoxy]methyl}-3,4-dihydro-2H-1-benzopyran-4-carboxamide
OpenEye OEToolkits 2.0.7 (4~{R})-6-chloranyl-~{N}-isoquinolin-4-yl-4-[[2-(methylamino)-2-oxidanylidene-ethoxy]methyl]-2,3-dihydrochromene-4-carboxamide

Formula

C23 H22 Cl N3 O4

Formal charge

0

Molecular weight

439.891 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CNC(=O)COCC1(CCOc2ccc(Cl)cc21)C(=O)Nc1cncc2ccccc21
SMILES CACTVS 3.385 CNC(=O)COC[C]1(CCOc2ccc(Cl)cc12)C(=O)Nc3cncc4ccccc34
SMILES OpenEye OEToolkits 2.0.7 CNC(=O)COCC1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4
Canonical SMILES CACTVS 3.385 CNC(=O)COC[C@]1(CCOc2ccc(Cl)cc12)C(=O)Nc3cncc4ccccc34
Canonical SMILES OpenEye OEToolkits 2.0.7 CNC(=O)COC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4

IUPAC InChI

InChI=1S/C23H22ClN3O4/c1-25-21(28)13-30-14-23(8-9-31-20-7-6-16(24)10-18(20)23)22(29)27-19-12-26-11-15-4-2-3-5-17(15)19/h2-7,10-12H,8-9,13-14H2,1H3,(H,25,28)(H,27,29)/t23-/m0/s1

IUPAC InChI key

ZVIGUBNCYLIRDY-QHCPKHFHSA-N
QVJ

wwPDB Information

Atom count

53 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-08-21

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned