Chemical Components in the PDB

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FNT : Summary

Code

FNT

One-letter code

X

Molecule name

(2S)-2-{[(1-chloro-4-hydroxyisoquinolin-3-yl)carbonyl]amino}propanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-2-{[(1-chloro-4-hydroxyisoquinolin-3-yl)carbonyl]amino}propanoate
OpenEye OEToolkits 1.7.6 (2S)-2-[(1-chloranyl-4-oxidanyl-isoquinolin-3-yl)carbonylamino]propanoic acid

Formula

C13 H11 Cl N2 O4

Formal charge

0

Molecular weight

294.69 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 [O-]C(=O)C(NC(=O)c1nc(Cl)c2c(c1O)cccc2)C
SMILES CACTVS 3.370 C[CH](NC(=O)c1nc(Cl)c2ccccc2c1O)C(O)=O
SMILES OpenEye OEToolkits 1.7.6 CC(C(=O)O)NC(=O)c1c(c2ccccc2c(n1)Cl)O
Canonical SMILES CACTVS 3.370 C[C@H](NC(=O)c1nc(Cl)c2ccccc2c1O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 C[C@@H](C(=O)O)NC(=O)c1c(c2ccccc2c(n1)Cl)O

IUPAC InChI

InChI=1S/C13H11ClN2O4/c1-6(13(19)20)15-12(18)9-10(17)7-4-2-3-5-8(7)11(14)16-9/h2-6,17H,1H3,(H,15,18)(H,19,20)/p-1/t6-/m0/s1

IUPAC InChI key

QJWFWOUODUTVCE-LURJTMIESA-M
FNT

wwPDB Information

Atom count

31 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-06-04

Last modified at

2013-06-14

Status

Released

Obsoleted

Not Assigned