Chemical Components in the PDB

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QMX : Summary

Code

QMX

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C25 H24 Cl N5 O2

Formal charge

0

Molecular weight

461.943 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Cn1ccc(n1)CNCC1(CCOc2ccc(Cl)cc21)C(=O)Nc1cncc2ccccc21
SMILES CACTVS 3.385 Cn1ccc(CNC[C]2(CCOc3ccc(Cl)cc23)C(=O)Nc4cncc5ccccc45)n1
SMILES OpenEye OEToolkits 2.0.7 Cn1ccc(n1)CNCC2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5
Canonical SMILES CACTVS 3.385 Cn1ccc(CNC[C@]2(CCOc3ccc(Cl)cc23)C(=O)Nc4cncc5ccccc45)n1
Canonical SMILES OpenEye OEToolkits 2.0.7 Cn1ccc(n1)CNC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5

IUPAC InChI

InChI=1S/C25H24ClN5O2/c1-31-10-8-19(30-31)14-28-16-25(9-11-33-23-7-6-18(26)12-21(23)25)24(32)29-22-15-27-13-17-4-2-3-5-20(17)22/h2-8,10,12-13,15,28H,9,11,14,16H2,1H3,(H,29,32)/t25-/m0/s1

IUPAC InChI key

ZITSXTKDCXOESQ-VWLOTQADSA-N
QMX

wwPDB Information

Atom count

57 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-08-18

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned