Chemical Components in the PDB

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KUR : Summary

Code

KUR

One-letter code

X

Molecule name

(8S)-5-(4-cyclohexylphenyl)-3-[3-(fluoromethyl)azetidine-1-carbonyl]-2-(3-methylpyrazin-2-yl)pyrazolo[1,5-a]pyrimidin-7(4H)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 (8S)-5-(4-cyclohexylphenyl)-3-[3-(fluoromethyl)azetidine-1-carbonyl]-2-(3-methylpyrazin-2-yl)pyrazolo[1,5-a]pyrimidin-7(4H)-one
OpenEye OEToolkits 2.0.7 5-(4-cyclohexylphenyl)-3-[3-(fluoranylmethyl)azetidin-1-yl]carbonyl-2-(3-methylpyrazin-2-yl)-4~{H}-pyrazolo[1,5-a]pyrimidin-7-one

Formula

C28 H29 F N6 O2

Formal charge

0

Molecular weight

500.567 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 FCC1CN(C1)C(=O)c1c2NC(=CC(=O)n2nc1c1nccnc1C)c1ccc(cc1)C1CCCCC1
SMILES CACTVS 3.385 Cc1nccnc1c2nn3C(=O)C=C(Nc3c2C(=O)N4CC(CF)C4)c5ccc(cc5)C6CCCCC6
SMILES OpenEye OEToolkits 2.0.7 Cc1c(nccn1)c2c(c3n(n2)C(=O)C=C(N3)c4ccc(cc4)C5CCCCC5)C(=O)N6CC(C6)CF
Canonical SMILES CACTVS 3.385 Cc1nccnc1c2nn3C(=O)C=C(Nc3c2C(=O)N4CC(CF)C4)c5ccc(cc5)C6CCCCC6
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1c(nccn1)c2c(c3n(n2)C(=O)C=C(N3)c4ccc(cc4)C5CCCCC5)C(=O)N6CC(C6)CF

IUPAC InChI

InChI=1S/C28H29FN6O2/c1-17-25(31-12-11-30-17)26-24(28(37)34-15-18(14-29)16-34)27-32-22(13-23(36)35(27)33-26)21-9-7-20(8-10-21)19-5-3-2-4-6-19/h7-13,18-19,32H,2-6,14-16H2,1H3

IUPAC InChI key

UNRTVIQQMJRQLZ-UHFFFAOYSA-N
KUR

wwPDB Information

Atom count

66 (37 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