Chemical Components in the PDB

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QSF : Summary

Code

QSF

One-letter code

X

Molecule name

(3S)-5-chloro-N-(isoquinolin-4-yl)-3-methyl-2-oxo-2,3-dihydro-1H-indole-3-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (3S)-5-chloro-N-(isoquinolin-4-yl)-3-methyl-2-oxo-2,3-dihydro-1H-indole-3-carboxamide
OpenEye OEToolkits 2.0.7 (3~{S})-5-chloranyl-~{N}-isoquinolin-4-yl-3-methyl-2-oxidanylidene-1~{H}-indole-3-carboxamide

Formula

C19 H14 Cl N3 O2

Formal charge

0

Molecular weight

351.786 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1cc2c(cc1)NC(=O)C2(C)C(=O)Nc1cncc2ccccc21
SMILES CACTVS 3.385 C[C]1(C(=O)Nc2ccc(Cl)cc12)C(=O)Nc3cncc4ccccc34
SMILES OpenEye OEToolkits 2.0.7 CC1(c2cc(ccc2NC1=O)Cl)C(=O)Nc3cncc4c3cccc4
Canonical SMILES CACTVS 3.385 C[C@]1(C(=O)Nc2ccc(Cl)cc12)C(=O)Nc3cncc4ccccc34
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@@]1(c2cc(ccc2NC1=O)Cl)C(=O)Nc3cncc4c3cccc4

IUPAC InChI

InChI=1S/C19H14ClN3O2/c1-19(14-8-12(20)6-7-15(14)22-17(19)24)18(25)23-16-10-21-9-11-4-2-3-5-13(11)16/h2-10H,1H3,(H,22,24)(H,23,25)/t19-/m0/s1

IUPAC InChI key

FZPBWXZGXXKTLK-IBGZPJMESA-N
QSF

wwPDB Information

Atom count

39 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-08-21

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned