Chemical Components in the PDB

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QYI : Summary

Code

QYI

One-letter code

X

Molecule name

(4S)-6-chloro-N-(6-fluoroisoquinolin-4-yl)-4-methoxy-3,4-dihydro-2H-1-benzopyran-4-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (4S)-6-chloro-N-(6-fluoroisoquinolin-4-yl)-4-methoxy-3,4-dihydro-2H-1-benzopyran-4-carboxamide
OpenEye OEToolkits 2.0.7 (4~{S})-6-chloranyl-~{N}-(6-fluoranylisoquinolin-4-yl)-4-methoxy-2,3-dihydrochromene-4-carboxamide

Formula

C20 H16 Cl F N2 O3

Formal charge

0

Molecular weight

386.804 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Fc1cc2c(cc1)cncc2NC(=O)C1(CCOc2ccc(Cl)cc21)OC
SMILES CACTVS 3.385 CO[C]1(CCOc2ccc(Cl)cc12)C(=O)Nc3cncc4ccc(F)cc34
SMILES OpenEye OEToolkits 2.0.7 COC1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cc(cc4)F
Canonical SMILES CACTVS 3.385 CO[C@]1(CCOc2ccc(Cl)cc12)C(=O)Nc3cncc4ccc(F)cc34
Canonical SMILES OpenEye OEToolkits 2.0.7 CO[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cc(cc4)F

IUPAC InChI

InChI=1S/C20H16ClFN2O3/c1-26-20(6-7-27-18-5-3-13(21)8-16(18)20)19(25)24-17-11-23-10-12-2-4-14(22)9-15(12)17/h2-5,8-11H,6-7H2,1H3,(H,24,25)/t20-/m0/s1

IUPAC InChI key

PAPXBUNGDDTTOJ-FQEVSTJZSA-N
QYI

wwPDB Information

Atom count

43 (27 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