Chemical Components in the PDB

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QJC : Summary

Code

QJC

One-letter code

X

Molecule name

(3S)-3-(fluoromethyl)-1-(6-oxo-1,6-dihydropyridazine-4-carbonyl)pyrrolidine-3-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (3S)-3-(fluoromethyl)-1-(6-oxo-1,6-dihydropyridazine-4-carbonyl)pyrrolidine-3-carboxylic acid
OpenEye OEToolkits 2.0.7 (3~{S})-3-(fluoranylmethyl)-1-[(6-oxidanylidene-1~{H}-pyridazin-4-yl)carbonyl]pyrrolidine-3-carboxylic acid

Formula

C11 H12 F N3 O4

Formal charge

0

Molecular weight

269.229 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1C=C(C=NN1)C(=O)N1CCC(CF)(C1)C(=O)O
SMILES CACTVS 3.385 OC(=O)[C]1(CF)CCN(C1)C(=O)C2=CC(=O)NN=C2
SMILES OpenEye OEToolkits 2.0.7 C1CN(CC1(CF)C(=O)O)C(=O)C2=CC(=O)NN=C2
Canonical SMILES CACTVS 3.385 OC(=O)[C@]1(CF)CCN(C1)C(=O)C2=CC(=O)NN=C2
Canonical SMILES OpenEye OEToolkits 2.0.7 C1CN(C[C@]1(CF)C(=O)O)C(=O)C2=CC(=O)NN=C2

IUPAC InChI

InChI=1S/C11H12FN3O4/c12-5-11(10(18)19)1-2-15(6-11)9(17)7-3-8(16)14-13-4-7/h3-4H,1-2,5-6H2,(H,14,16)(H,18,19)/t11-/m0/s1

IUPAC InChI key

JUCHDTFOJXKPLJ-NSHDSACASA-N
QJC

wwPDB Information

Atom count

31 (19 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