Chemical Components in the PDB

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KUI : Summary

Code

KUI

One-letter code

X

Molecule name

ethyl (8S)-7-oxo-5-[4-(trifluoromethyl)phenyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxylate

Systematic names

ProgramVersionName
ACDLabs 12.01 ethyl (8S)-7-oxo-5-[4-(trifluoromethyl)phenyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxylate
OpenEye OEToolkits 2.0.7 ethyl 7-oxidanylidene-5-[4-(trifluoromethyl)phenyl]-4~{H}-pyrazolo[1,5-a]pyrimidine-3-carboxylate

Formula

C16 H12 F3 N3 O3

Formal charge

0

Molecular weight

351.28 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 FC(F)(F)c1ccc(cc1)C1=CC(=O)n2ncc(c2N1)C(=O)OCC
SMILES CACTVS 3.385 CCOC(=O)c1cnn2C(=O)C=C(Nc12)c3ccc(cc3)C(F)(F)F
SMILES OpenEye OEToolkits 2.0.7 CCOC(=O)c1cnn2c1NC(=CC2=O)c3ccc(cc3)C(F)(F)F
Canonical SMILES CACTVS 3.385 CCOC(=O)c1cnn2C(=O)C=C(Nc12)c3ccc(cc3)C(F)(F)F
Canonical SMILES OpenEye OEToolkits 2.0.7 CCOC(=O)c1cnn2c1NC(=CC2=O)c3ccc(cc3)C(F)(F)F

IUPAC InChI

InChI=1S/C16H12F3N3O3/c1-2-25-15(24)11-8-20-22-13(23)7-12(21-14(11)22)9-3-5-10(6-4-9)16(17,18)19/h3-8,21H,2H2,1H3

IUPAC InChI key

TWBQZWQWRZJYPA-UHFFFAOYSA-N
KUI

wwPDB Information

Atom count

37 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-02-15

Last modified at

2023-04-28

Status

Released

Obsoleted

Not Assigned