Chemical Components in the PDB

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KU2 : Summary

Code

KU2

One-letter code

X

Molecule name

2-[(2S)-1-{[(2-chlorophenyl)sulfanyl]acetyl}pyrrolidin-2-yl]-5-hydroxy-6-oxo-N-(2-phenoxyethyl)-1,6-dihydropyrimidine-4 -carboxamide

Synonyms

SRI-30023

Systematic names

ProgramVersionName
ACDLabs 12.01 2-[(2S)-1-{[(2-chlorophenyl)sulfanyl]acetyl}pyrrolidin-2-yl]-5-hydroxy-6-oxo-N-(2-phenoxyethyl)-1,6-dihydropyrimidine-4-carboxamide
OpenEye OEToolkits 2.0.6 2-[(2~{S})-1-[2-(2-chlorophenyl)sulfanylethanoyl]pyrrolidin-2-yl]-5-oxidanyl-6-oxidanylidene-~{N}-(2-phenoxyethyl)-1~{H}-pyrimidine-4-carboxamide

Formula

C25 H25 Cl N4 O5 S

Formal charge

0

Molecular weight

529.008 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(CSc1c(cccc1)Cl)(N4C(C=3NC(C(=C(C(=O)NCCOc2ccccc2)N=3)O)=O)CCC4)=O
SMILES CACTVS 3.385 OC1=C(N=C(NC1=O)[CH]2CCCN2C(=O)CSc3ccccc3Cl)C(=O)NCCOc4ccccc4
SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)OCCNC(=O)C2=C(C(=O)NC(=N2)C3CCCN3C(=O)CSc4ccccc4Cl)O
Canonical SMILES CACTVS 3.385 OC1=C(N=C(NC1=O)[C@@H]2CCCN2C(=O)CSc3ccccc3Cl)C(=O)NCCOc4ccccc4
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)OCCNC(=O)C2=C(C(=O)NC(=N2)[C@@H]3CCCN3C(=O)CSc4ccccc4Cl)O

IUPAC InChI

InChI=1S/C25H25ClN4O5S/c26-17-9-4-5-11-19(17)36-15-20(31)30-13-6-10-18(30)23-28-21(22(32)25(34)29-23)24(33)27-12-14-35-16-7-2-1-3-8-16/h1-5,7-9,11,18,32H,6,10,12-15H2,(H,27,33)(H,28,29,34)/t18-/m0/s1

IUPAC InChI key

SAJTUABEFGSMCM-SFHVURJKSA-N
KU2

wwPDB Information

Atom count

61 (36 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-06-27

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned