Chemical Components in the PDB

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KTF : Summary

Code

KTF

One-letter code

X

Molecule name

(3R)-1-[(8S)-5-(4-cyclohexylphenyl)-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonyl]pyrrolidine-3-carbonitrile

Systematic names

ProgramVersionName
ACDLabs 12.01 (3R)-1-[(8S)-5-(4-cyclohexylphenyl)-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonyl]pyrrolidine-3-carbonitrile
OpenEye OEToolkits 2.0.7 (3~{R})-1-[[5-(4-cyclohexylphenyl)-7-oxidanylidene-4~{H}-pyrazolo[1,5-a]pyrimidin-3-yl]carbonyl]pyrrolidine-3-carbonitrile

Formula

C24 H25 N5 O2

Formal charge

0

Molecular weight

415.488 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N#CC1CCN(C1)C(=O)c1cnn2C(=O)C=C(Nc12)c1ccc(cc1)C1CCCCC1
SMILES CACTVS 3.385 O=C1C=C(Nc2n1ncc2C(=O)N3CC[CH](C3)C#N)c4ccc(cc4)C5CCCCC5
SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1C2CCCCC2)C3=CC(=O)n4c(c(cn4)C(=O)N5CCC(C5)C#N)N3
Canonical SMILES CACTVS 3.385 O=C1C=C(Nc2n1ncc2C(=O)N3CC[C@H](C3)C#N)c4ccc(cc4)C5CCCCC5
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1C2CCCCC2)C3=CC(=O)n4c(c(cn4)C(=O)N5CC[C@H](C5)C#N)N3

IUPAC InChI

InChI=1S/C24H25N5O2/c25-13-16-10-11-28(15-16)24(31)20-14-26-29-22(30)12-21(27-23(20)29)19-8-6-18(7-9-19)17-4-2-1-3-5-17/h6-9,12,14,16-17,27H,1-5,10-11,15H2/t16-/m0/s1

IUPAC InChI key

DGPFXAYXGFCGMH-INIZCTEOSA-N
KTF

wwPDB Information

Atom count

56 (31 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