KU9

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

Created: 2017-06-27
Last modified:  2018-01-03

Help

Find related ligands:

Chemical Details

Formal Charge0
Atom Count61
Chiral Atom Count1
Bond Count65
Aromatic Bond Count12
2D diagram of KU9
Toggle HydrogenToggle Labels

Chemical Component Summary

Name2-[(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 Name (OpenEye OEToolkits)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
FormulaC26 H25 Cl N4 O4 S
Molecular Weight525.019
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01C3(=O)C(O)=C(C(=O)NC2Cc1ccccc1C2)N=C(N3)C4CCCN4C(CSc5c(cccc5)Cl)=O
SMILESCACTVS3.385OC1=C(N=C(NC1=O)[CH]2CCCN2C(=O)CSc3ccccc3Cl)C(=O)NC4Cc5ccccc5C4
SMILESOpenEye OEToolkits2.0.6c1ccc2c(c1)CC(C2)NC(=O)C3=C(C(=O)NC(=N3)C4CCCN4C(=O)CSc5ccccc5Cl)O
Canonical SMILESCACTVS3.385 OC1=C(N=C(NC1=O)[C@@H]2CCCN2C(=O)CSc3ccccc3Cl)C(=O)NC4Cc5ccccc5C4
Canonical SMILESOpenEye OEToolkits2.0.6 c1ccc2c(c1)CC(C2)NC(=O)C3=C(C(=O)NC(=N3)[C@@H]4CCCN4C(=O)CSc5ccccc5Cl)O
InChIInChI1.03 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
InChIKeyInChI1.03 UWHPAPZFSVMNKS-IBGZPJMESA-N

Related Resource References

Resource NameReference
PubChem 131953459, 135567352