5UT

1-[3-[4-[2-[[4-chloranyl-5-(1-methylcyclopropyl)-2-oxidanyl-phenyl]amino]ethanoyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one

Created:	2015-12-03
Last modified:	2024-09-27

Find Related PDB Entry
1 entries where 5UT is covalently linked to polymer or other heterogen groups

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	59
Chiral Atom Count	0
Bond Count	62
Aromatic Bond Count	6

2D diagram of 5UT

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	1-[3-[4-[2-[[4-chloranyl-5-(1-methylcyclopropyl)-2-oxidanyl-phenyl]amino]ethanoyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one
Systematic Name (OpenEye OEToolkits)	1-[3-[4-[2-[[4-chloranyl-5-(1-methylcyclopropyl)-2-oxidanyl-phenyl]amino]ethanoyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one
Formula	C₂₂ H₂₉ Cl N₄ O₃
Molecular Weight	432.944
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CC1(CC1)c2cc(NCC(=O)N3CCN(CC3)C4CN(C4)C(=O)C=C)c(O)cc2Cl
SMILES	OpenEye OEToolkits	2.0.4	CC1(CC1)c2cc(c(cc2Cl)O)NCC(=O)N3CCN(CC3)C4CN(C4)C(=O)C=C
Canonical SMILES	CACTVS	3.385	CC1(CC1)c2cc(NCC(=O)N3CCN(CC3)C4CN(C4)C(=O)C=C)c(O)cc2Cl
Canonical SMILES	OpenEye OEToolkits	2.0.4	CC1(CC1)c2cc(c(cc2Cl)O)NCC(=O)N3CCN(CC3)C4CN(C4)C(=O)C=C
InChI	InChI	1.03	InChI=1S/C22H29ClN4O3/c1-3-20(29)27-13-15(14-27)25-6-8-26(9-7-25)21(30)12-24-18-10-16(22(2)4-5-22)17(23)11-19(18)28/h3,10-11,15,24,28H,1,4-9,12-14H2,2H3
InChIKey	InChI	1.03	IPFOCHMOYUMURK-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	86279165

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.