Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

QZL : Summary

Code

QZL

One-letter code

X

Molecule name

(4S)-6-chloro-N-(isoquinolin-4-yl)-2-[(3R)-3-methylpyrrolidine-1-sulfonyl]-1,2,3,4-tetrahydroisoquinoline-4-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (4S)-6-chloro-N-(isoquinolin-4-yl)-2-[(3R)-3-methylpyrrolidine-1-sulfonyl]-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
OpenEye OEToolkits 2.0.7 (4~{S})-6-chloranyl-~{N}-isoquinolin-4-yl-2-[(3~{R})-3-methylpyrrolidin-1-yl]sulfonyl-3,4-dihydro-1~{H}-isoquinoline-4-carboxamide

Formula

C24 H25 Cl N4 O3 S

Formal charge

0

Molecular weight

484.998 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(N1Cc2ccc(Cl)cc2C(C1)C(=O)Nc1cncc2ccccc21)N1CCC(C)C1
SMILES CACTVS 3.385 C[CH]1CCN(C1)[S](=O)(=O)N2C[CH](C(=O)Nc3cncc4ccccc34)c5cc(Cl)ccc5C2
SMILES OpenEye OEToolkits 2.0.7 CC1CCN(C1)S(=O)(=O)N2Cc3ccc(cc3C(C2)C(=O)Nc4cncc5c4cccc5)Cl
Canonical SMILES CACTVS 3.385 C[C@@H]1CCN(C1)[S](=O)(=O)N2C[C@@H](C(=O)Nc3cncc4ccccc34)c5cc(Cl)ccc5C2
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@@H]1CCN(C1)S(=O)(=O)N2Cc3ccc(cc3[C@@H](C2)C(=O)Nc4cncc5c4cccc5)Cl

IUPAC InChI

InChI=1S/C24H25ClN4O3S/c1-16-8-9-28(13-16)33(31,32)29-14-18-6-7-19(25)10-21(18)22(15-29)24(30)27-23-12-26-11-17-4-2-3-5-20(17)23/h2-7,10-12,16,22H,8-9,13-15H2,1H3,(H,27,30)/t16-,22-/m1/s1

IUPAC InChI key

DHYOVGSVGPDDRX-OPAMFIHVSA-N
QZL

wwPDB Information

Atom count

58 (33 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