Chemical Components in the PDB

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R3A : Summary

Code

R3A

One-letter code

X

Molecule name

1-carbamimidamido-4-chloro-N-[(2R)-3-methyl-1-(morpholin-4-yl)-1-oxobutan-2-yl]isoquinoline-7-sulfonamide

Systematic names

ProgramVersionName
ACDLabs 12.01 1-carbamimidamido-4-chloro-N-[(2R)-3-methyl-1-(morpholin-4-yl)-1-oxobutan-2-yl]isoquinoline-7-sulfonamide
OpenEye OEToolkits 2.0.7 1-[4-chloranyl-7-[[(2~{R})-3-methyl-1-morpholin-4-yl-1-oxidanylidene-butan-2-yl]sulfamoyl]isoquinolin-1-yl]guanidine

Formula

C19 H25 Cl N6 O4 S

Formal charge

0

Molecular weight

468.958 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(=O)(C(NS(c1ccc2c(cnc(N\C(=N)N)c2c1)Cl)(=O)=O)C(C)C)N3CCOCC3
SMILES CACTVS 3.385 CC(C)[CH](N[S](=O)(=O)c1ccc2c(Cl)cnc(NC(N)=N)c2c1)C(=O)N3CCOCC3
SMILES OpenEye OEToolkits 2.0.7 CC(C)C(C(=O)N1CCOCC1)NS(=O)(=O)c2ccc3c(c2)c(ncc3Cl)NC(=N)N
Canonical SMILES CACTVS 3.385 CC(C)[C@@H](N[S](=O)(=O)c1ccc2c(Cl)cnc(NC(N)=N)c2c1)C(=O)N3CCOCC3
Canonical SMILES OpenEye OEToolkits 2.0.7 [H]/N=C(/N)\Nc1c2cc(ccc2c(cn1)Cl)S(=O)(=O)N[C@H](C(C)C)C(=O)N3CCOCC3

IUPAC InChI

InChI=1S/C19H25ClN6O4S/c1-11(2)16(18(27)26-5-7-30-8-6-26)25-31(28,29)12-3-4-13-14(9-12)17(24-19(21)22)23-10-15(13)20/h3-4,9-11,16,25H,5-8H2,1-2H3,(H4,21,22,23,24)/t16-/m1/s1

IUPAC InChI key

JKDPCBXPJMGTJT-MRXNPFEDSA-N
R3A

wwPDB Information

Atom count

56 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-01-28

Last modified at

2020-05-01

Status

Released

Obsoleted

Not Assigned