Chemical Components in the PDB

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KU9 : Summary

Code

KU9

One-letter code

X

Molecule name

2-[(2S)-1-{[(2-chlorophenyl)sulfanyl]acetyl}pyrrolidin-2-yl]-N-(2,3-dihydro-1H-inden-2-yl)-5-hydroxy-6-oxo-1,6-dihydropyrimidine-4-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 2-[(2S)-1-{[(2-chlorophenyl)sulfanyl]acetyl}pyrrolidin-2-yl]-N-(2,3-dihydro-1H-inden-2-yl)-5-hydroxy-6-oxo-1,6-dihydropyrimidine-4-carboxamide
OpenEye OEToolkits 2.0.6 2-[(2~{S})-1-[2-(2-chlorophenyl)sulfanylethanoyl]pyrrolidin-2-yl]-~{N}-(2,3-dihydro-1~{H}-inden-2-yl)-5-oxidanyl-6-oxidanylidene-1~{H}-pyrimidine-4-carboxamide

Formula

C26 H25 Cl N4 O4 S

Formal charge

0

Molecular weight

525.019 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C3(=O)C(O)=C(C(=O)NC2Cc1ccccc1C2)N=C(N3)C4CCCN4C(CSc5c(cccc5)Cl)=O
SMILES CACTVS 3.385 OC1=C(N=C(NC1=O)[CH]2CCCN2C(=O)CSc3ccccc3Cl)C(=O)NC4Cc5ccccc5C4
SMILES OpenEye OEToolkits 2.0.6 c1ccc2c(c1)CC(C2)NC(=O)C3=C(C(=O)NC(=N3)C4CCCN4C(=O)CSc5ccccc5Cl)O
Canonical SMILES CACTVS 3.385 OC1=C(N=C(NC1=O)[C@@H]2CCCN2C(=O)CSc3ccccc3Cl)C(=O)NC4Cc5ccccc5C4
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc2c(c1)CC(C2)NC(=O)C3=C(C(=O)NC(=N3)[C@@H]4CCCN4C(=O)CSc5ccccc5Cl)O

IUPAC InChI

InChI=1S/C26H25ClN4O4S/c27-18-8-3-4-10-20(18)36-14-21(32)31-11-5-9-19(31)24-29-22(23(33)26(35)30-24)25(34)28-17-12-15-6-1-2-7-16(15)13-17/h1-4,6-8,10,17,19,33H,5,9,11-14H2,(H,28,34)(H,29,30,35)/t19-/m0/s1

IUPAC InChI key

UWHPAPZFSVMNKS-IBGZPJMESA-N
KU9

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

2017-12-29

Status

Released

Obsoleted

Not Assigned