Chemical Components in the PDB

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I9V : Summary

Code

I9V

One-letter code

X

Molecule name

2-[(1-carbamimidamido-4-chloranyl-isoquinolin-7-yl)sulfonylamino]-2-methyl-propanoic acid

Synonyms

UK-371804

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2-[(1-carbamimidamido-4-chloranyl-isoquinolin-7-yl)sulfonylamino]-2-methyl-propanoic acid

Formula

C14 H16 Cl N5 O4 S

Formal charge

0

Molecular weight

385.826 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(C)(N[S](=O)(=O)c1ccc2c(Cl)cnc(NC(N)=N)c2c1)C(O)=O
SMILES OpenEye OEToolkits 2.0.7 CC(C)(C(=O)O)NS(=O)(=O)c1ccc2c(c1)c(ncc2Cl)NC(=N)N
Canonical SMILES CACTVS 3.385 CC(C)(N[S](=O)(=O)c1ccc2c(Cl)cnc(NC(N)=N)c2c1)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 [H]/N=C(\N)/Nc1c2cc(ccc2c(cn1)Cl)S(=O)(=O)NC(C)(C)C(=O)O

IUPAC InChI

InChI=1S/C14H16ClN5O4S/c1-14(2,12(21)22)20-25(23,24)7-3-4-8-9(5-7)11(19-13(16)17)18-6-10(8)15/h3-6,20H,1-2H3,(H,21,22)(H4,16,17,18,19)

IUPAC InChI key

XSDAXWRCPTYNOD-UHFFFAOYSA-N
I9V

wwPDB Information

Atom count

41 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-06-20

Last modified at

2023-12-01

Status

Released

Obsoleted

Not Assigned