Chemical Components in the PDB

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R7F : Summary

Code

R7F

One-letter code

X

Molecule name

(4R)-6-chloro-N-[6-(2-hydroxypropan-2-yl)isoquinolin-4-yl]-1,2,3,4-tetrahydroquinoline-4-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (4R)-6-chloro-N-[6-(2-hydroxypropan-2-yl)isoquinolin-4-yl]-1,2,3,4-tetrahydroquinoline-4-carboxamide
OpenEye OEToolkits 2.0.7 (4~{R})-6-chloranyl-~{N}-[6-(2-oxidanylpropan-2-yl)isoquinolin-4-yl]-1,2,3,4-tetrahydroquinoline-4-carboxamide

Formula

C22 H22 Cl N3 O2

Formal charge

0

Molecular weight

395.882 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CC(C)(O)c1cc2c(cc1)cncc2NC(=O)C1CCNc2ccc(Cl)cc21
SMILES CACTVS 3.385 CC(C)(O)c1ccc2cncc(NC(=O)[CH]3CCNc4ccc(Cl)cc34)c2c1
SMILES OpenEye OEToolkits 2.0.7 CC(C)(c1ccc2cncc(c2c1)NC(=O)C3CCNc4c3cc(cc4)Cl)O
Canonical SMILES CACTVS 3.385 CC(C)(O)c1ccc2cncc(NC(=O)[C@@H]3CCNc4ccc(Cl)cc34)c2c1
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)(c1ccc2cncc(c2c1)NC(=O)[C@@H]3CCNc4c3cc(cc4)Cl)O

IUPAC InChI

InChI=1S/C22H22ClN3O2/c1-22(2,28)14-4-3-13-11-24-12-20(17(13)9-14)26-21(27)16-7-8-25-19-6-5-15(23)10-18(16)19/h3-6,9-12,16,25,28H,7-8H2,1-2H3,(H,26,27)/t16-/m1/s1

IUPAC InChI key

KLGKDNQJTAVAQU-MRXNPFEDSA-N
R7F

wwPDB Information

Atom count

50 (28 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