Chemical Components in the PDB

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QP0 : Summary

Code

QP0

One-letter code

X

Molecule name

(3R,4R)-6-chloro-N-(isoquinolin-4-yl)-3-methyl-3,4-dihydro-2H-1-benzopyran-4-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (3R,4R)-6-chloro-N-(isoquinolin-4-yl)-3-methyl-3,4-dihydro-2H-1-benzopyran-4-carboxamide
OpenEye OEToolkits 2.0.7 (3~{R},4~{R})-6-chloranyl-~{N}-isoquinolin-4-yl-3-methyl-3,4-dihydro-2~{H}-chromene-4-carboxamide

Formula

C20 H17 Cl N2 O2

Formal charge

0

Molecular weight

352.814 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1ccc2OCC(C)C(c2c1)C(=O)Nc1cncc2ccccc21
SMILES CACTVS 3.385 C[CH]1COc2ccc(Cl)cc2[CH]1C(=O)Nc3cncc4ccccc34
SMILES OpenEye OEToolkits 2.0.7 CC1COc2ccc(cc2C1C(=O)Nc3cncc4c3cccc4)Cl
Canonical SMILES CACTVS 3.385 C[C@H]1COc2ccc(Cl)cc2[C@@H]1C(=O)Nc3cncc4ccccc34
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@H]1COc2ccc(cc2[C@@H]1C(=O)Nc3cncc4c3cccc4)Cl

IUPAC InChI

InChI=1S/C20H17ClN2O2/c1-12-11-25-18-7-6-14(21)8-16(18)19(12)20(24)23-17-10-22-9-13-4-2-3-5-15(13)17/h2-10,12,19H,11H2,1H3,(H,23,24)/t12-,19+/m0/s1

IUPAC InChI key

SGXOKACJPFKOBB-HXPMCKFVSA-N
QP0

wwPDB Information

Atom count

42 (25 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