Chemical Components in the PDB

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QN9 : Summary

Code

QN9

One-letter code

X

Molecule name

(4S)-6-chloro-4-{2-[4-(3-hydroxypropyl)piperazin-1-yl]-2-oxoethyl}-N-(isoquinolin-4-yl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide

Systematic names

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

Formula

C28 H31 Cl N4 O4

Formal charge

0

Molecular weight

523.023 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 OCCCN1CCN(CC1)C(=O)CC1(CCOc2ccc(Cl)cc21)C(=O)Nc1cncc2ccccc21
SMILES CACTVS 3.385 OCCCN1CCN(CC1)C(=O)C[C]2(CCOc3ccc(Cl)cc23)C(=O)Nc4cncc5ccccc45
SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)cncc2NC(=O)C3(CCOc4c3cc(cc4)Cl)CC(=O)N5CCN(CC5)CCCO
Canonical SMILES CACTVS 3.385 OCCCN1CCN(CC1)C(=O)C[C@]2(CCOc3ccc(Cl)cc23)C(=O)Nc4cncc5ccccc45
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CCN(CC5)CCCO

IUPAC InChI

InChI=1S/C28H31ClN4O4/c29-21-6-7-25-23(16-21)28(8-15-37-25,17-26(35)33-12-10-32(11-13-33)9-3-14-34)27(36)31-24-19-30-18-20-4-1-2-5-22(20)24/h1-2,4-7,16,18-19,34H,3,8-15,17H2,(H,31,36)/t28-/m0/s1

IUPAC InChI key

WROWCVDJFRRWBJ-NDEPHWFRSA-N
QN9

wwPDB Information

Atom count

68 (37 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