Chemical Components in the PDB

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QJO : Summary

Code

QJO

One-letter code

X

Molecule name

1-(2-aminopyrimidine-5-sulfonyl)-4,4-difluoro-L-proline

Systematic names

ProgramVersionName
ACDLabs 12.01 1-(2-aminopyrimidine-5-sulfonyl)-4,4-difluoro-L-proline
OpenEye OEToolkits 2.0.7 (2~{S})-1-(2-azanylpyrimidin-5-yl)sulfonyl-4,4-bis(fluoranyl)pyrrolidine-2-carboxylic acid

Formula

C9 H10 F2 N4 O4 S

Formal charge

0

Molecular weight

308.262 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 FC1(F)CC(C(=O)O)N(C1)S(=O)(=O)c1cnc(N)nc1
SMILES CACTVS 3.385 Nc1ncc(cn1)[S](=O)(=O)N2CC(F)(F)C[CH]2C(O)=O
SMILES OpenEye OEToolkits 2.0.7 c1c(cnc(n1)N)S(=O)(=O)N2CC(CC2C(=O)O)(F)F
Canonical SMILES CACTVS 3.385 Nc1ncc(cn1)[S](=O)(=O)N2CC(F)(F)C[C@H]2C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 c1c(cnc(n1)N)S(=O)(=O)N2CC(C[C@H]2C(=O)O)(F)F

IUPAC InChI

InChI=1S/C9H10F2N4O4S/c10-9(11)1-6(7(16)17)15(4-9)20(18,19)5-2-13-8(12)14-3-5/h2-3,6H,1,4H2,(H,16,17)(H2,12,13,14)/t6-/m0/s1

IUPAC InChI key

UFHUWHHAKBBFLR-LURJTMIESA-N
QJO

wwPDB Information

Atom count

30 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-06-14

Last modified at

2022-07-01

Status

Released

Obsoleted

Not Assigned