Chemical Components in the PDB

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QSX : Summary

Code

QSX

One-letter code

X

Molecule name

(4S)-6-chloro-N-(isoquinolin-4-yl)-4-{2-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl}-3,4-dihydro-2H-1-benzopyran-4-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (4S)-6-chloro-N-(isoquinolin-4-yl)-4-{2-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl}-3,4-dihydro-2H-1-benzopyran-4-carboxamide
OpenEye OEToolkits 2.0.7 (4~{S})-6-chloranyl-~{N}-isoquinolin-4-yl-4-[2-[(1~{S},4~{S})-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxidanylidene-ethyl]-2,3-dihydrochromene-4-carboxamide

Formula

C27 H27 Cl N4 O3

Formal charge

0

Molecular weight

490.981 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CN1CC2CC1CN2C(=O)CC1(CCOc2ccc(Cl)cc21)C(=O)Nc1cncc2ccccc21
SMILES CACTVS 3.385 CN1C[CH]2C[CH]1CN2C(=O)C[C]3(CCOc4ccc(Cl)cc34)C(=O)Nc5cncc6ccccc56
SMILES OpenEye OEToolkits 2.0.7 CN1CC2CC1CN2C(=O)CC3(CCOc4c3cc(cc4)Cl)C(=O)Nc5cncc6c5cccc6
Canonical SMILES CACTVS 3.385 CN1C[C@@H]2C[C@H]1CN2C(=O)C[C@]3(CCOc4ccc(Cl)cc34)C(=O)Nc5cncc6ccccc56
Canonical SMILES OpenEye OEToolkits 2.0.7 CN1C[C@@H]2C[C@H]1CN2C(=O)C[C@]3(CCOc4c3cc(cc4)Cl)C(=O)Nc5cncc6c5cccc6

IUPAC InChI

InChI=1S/C27H27ClN4O3/c1-31-15-20-11-19(31)16-32(20)25(33)12-27(8-9-35-24-7-6-18(28)10-22(24)27)26(34)30-23-14-29-13-17-4-2-3-5-21(17)23/h2-7,10,13-14,19-20H,8-9,11-12,15-16H2,1H3,(H,30,34)/t19-,20-,27-/m0/s1

IUPAC InChI key

QQWBTWVCIPHEIH-OSOCVKALSA-N
QSX

wwPDB Information

Atom count

62 (35 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