Chemical Components in the PDB

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R9Z : Summary

Code

R9Z

One-letter code

X

Molecule name

(4S)-6-chloro-N-(isoquinolin-4-yl)-2-[(1-methoxycyclopropyl)methanesulfonyl]-1,2,3,4-tetrahydroisoquinoline-4-carboxamide

Systematic names

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

Formula

C24 H24 Cl N3 O4 S

Formal charge

0

Molecular weight

485.983 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 COC1(CC1)CS(=O)(=O)N1Cc2ccc(Cl)cc2C(C1)C(=O)Nc1cncc2ccccc21
SMILES CACTVS 3.385 COC1(CC1)C[S](=O)(=O)N2C[CH](C(=O)Nc3cncc4ccccc34)c5cc(Cl)ccc5C2
SMILES OpenEye OEToolkits 2.0.7 COC1(CC1)CS(=O)(=O)N2Cc3ccc(cc3C(C2)C(=O)Nc4cncc5c4cccc5)Cl
Canonical SMILES CACTVS 3.385 COC1(CC1)C[S](=O)(=O)N2C[C@@H](C(=O)Nc3cncc4ccccc34)c5cc(Cl)ccc5C2
Canonical SMILES OpenEye OEToolkits 2.0.7 COC1(CC1)CS(=O)(=O)N2Cc3ccc(cc3[C@@H](C2)C(=O)Nc4cncc5c4cccc5)Cl

IUPAC InChI

InChI=1S/C24H24ClN3O4S/c1-32-24(8-9-24)15-33(30,31)28-13-17-6-7-18(25)10-20(17)21(14-28)23(29)27-22-12-26-11-16-4-2-3-5-19(16)22/h2-7,10-12,21H,8-9,13-15H2,1H3,(H,27,29)/t21-/m1/s1

IUPAC InChI key

XRLQZDQTHAVICV-OAQYLSRUSA-N
R9Z

wwPDB Information

Atom count

57 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-08-22

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned