Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

QGC : Summary

Code

QGC

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
ACDLabs 12.01 (4R)-6-chloro-N-(isoquinolin-4-yl)-1-[(4H-1,2,4-triazol-3-yl)methyl]-1,2,3,4-tetrahydroquinoline-4-carboxamide
OpenEye OEToolkits 2.0.7 (4~{R})-6-chloranyl-~{N}-isoquinolin-4-yl-1-(4~{H}-1,2,4-triazol-3-ylmethyl)-3,4-dihydro-2~{H}-quinoline-4-carboxamide

Formula

C22 H19 Cl N6 O

Formal charge

0

Molecular weight

418.879 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1ccc2c(c1)C(CCN2Cc1nnc[NH]1)C(=O)Nc1cncc2ccccc21
SMILES CACTVS 3.385 Clc1ccc2N(CC[CH](C(=O)Nc3cncc4ccccc34)c2c1)Cc5[nH]cnn5
SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)cncc2NC(=O)C3CCN(c4c3cc(cc4)Cl)Cc5[nH]cnn5
Canonical SMILES CACTVS 3.385 Clc1ccc2N(CC[C@@H](C(=O)Nc3cncc4ccccc34)c2c1)Cc5[nH]cnn5
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCN(c4c3cc(cc4)Cl)Cc5[nH]cnn5

IUPAC InChI

InChI=1S/C22H19ClN6O/c23-15-5-6-20-18(9-15)17(7-8-29(20)12-21-25-13-26-28-21)22(30)27-19-11-24-10-14-3-1-2-4-16(14)19/h1-6,9-11,13,17H,7-8,12H2,(H,27,30)(H,25,26,28)/t17-/m1/s1

IUPAC InChI key

OGUUARWRDDBIAJ-QGZVFWFLSA-N
QGC

wwPDB Information

Atom count

49 (30 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