Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

K4U : Summary

Code

K4U

One-letter code

X

Molecule name

6-cyclopropyl-N-{(4S)-4-[(piperidin-1-yl)methyl]-4,5-dihydro-1,3-thiazol-2-yl}-3-[(pyrimidin-5-yl)amino]pyrazine-2-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 6-cyclopropyl-N-{(4S)-4-[(piperidin-1-yl)methyl]-4,5-dihydro-1,3-thiazol-2-yl}-3-[(pyrimidin-5-yl)amino]pyrazine-2-carboxamide
OpenEye OEToolkits 2.0.7 6-cyclopropyl-~{N}-[4-(piperidin-1-ylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide

Formula

C21 H26 N8 O S

Formal charge

0

Molecular weight

438.549 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NC1=NC(CN2CCCCC2)CS1)c1nc(cnc1Nc1cncnc1)C1CC1
SMILES CACTVS 3.385 O=C(NC1=N[CH](CS1)CN2CCCCC2)c3nc(cnc3Nc4cncnc4)C5CC5
SMILES OpenEye OEToolkits 2.0.7 c1c(cncn1)Nc2c(nc(cn2)C3CC3)C(=O)NC4=NC(CS4)CN5CCCCC5
Canonical SMILES CACTVS 3.385 O=C(NC1=N[C@H](CS1)CN2CCCCC2)c3nc(cnc3Nc4cncnc4)C5CC5
Canonical SMILES OpenEye OEToolkits 2.0.7 c1c(cncn1)Nc2c(nc(cn2)C3CC3)C(=O)NC4=NC(CS4)CN5CCCCC5

IUPAC InChI

InChI=1S/C21H26N8OS/c30-20(28-21-26-16(12-31-21)11-29-6-2-1-3-7-29)18-19(25-15-8-22-13-23-9-15)24-10-17(27-18)14-4-5-14/h8-10,13-14,16H,1-7,11-12H2,(H,24,25)(H,26,28,30)/t16-/m0/s1

IUPAC InChI key

RVFOVHQBLJSLSX-INIZCTEOSA-N
K4U

wwPDB Information

Atom count

57 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-02-03

Last modified at

2022-10-07

Status

Released

Obsoleted

Not Assigned