Chemical Components in the PDB

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R43 : Summary

Code

R43

One-letter code

X

Molecule name

(4S)-6-chloro-2-(3-cyanoazetidine-1-sulfonyl)-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide

Systematic names

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

Formula

C23 H20 Cl N5 O3 S

Formal charge

0

Molecular weight

481.955 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N#CC1CN(C1)S(=O)(=O)N1Cc2ccc(Cl)cc2C(C1)C(=O)Nc1cncc2ccccc21
SMILES CACTVS 3.385 Clc1ccc2CN(C[CH](C(=O)Nc3cncc4ccccc34)c2c1)[S](=O)(=O)N5CC(C5)C#N
SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)cncc2NC(=O)C3CN(Cc4c3cc(cc4)Cl)S(=O)(=O)N5CC(C5)C#N
Canonical SMILES CACTVS 3.385 Clc1ccc2CN(C[C@@H](C(=O)Nc3cncc4ccccc34)c2c1)[S](=O)(=O)N5CC(C5)C#N
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)cncc2NC(=O)[C@@H]3CN(Cc4c3cc(cc4)Cl)S(=O)(=O)N5CC(C5)C#N

IUPAC InChI

InChI=1S/C23H20ClN5O3S/c24-18-6-5-17-13-29(33(31,32)28-11-15(8-25)12-28)14-21(20(17)7-18)23(30)27-22-10-26-9-16-3-1-2-4-19(16)22/h1-7,9-10,15,21H,11-14H2,(H,27,30)/t21-/m1/s1

IUPAC InChI key

JMLGBOOPVUWCHB-OAQYLSRUSA-N
R43

wwPDB Information

Atom count

53 (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