Chemical Components in the PDB

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UZE : Summary

Code

UZE

One-letter code

X

Molecule name

4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2-fluoranyl-phenyl]-9-[6-(methylamino)pyrimidin-4-yl]-1,4,9-triazaspiro[5.5]undecan-2-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2-fluoranyl-phenyl]-9-[6-(methylamino)pyrimidin-4-yl]-1,4,9-triazaspiro[5.5]undecan-2-one

Formula

C27 H38 F N7 O

Formal charge

0

Molecular weight

495.635 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CNc1cc(ncn1)N2CCC3(CC2)CN(CC(=O)N3)c4ccc(CN5CCC(C)(C)CC5)cc4F
SMILES OpenEye OEToolkits 2.0.7 CC1(CCN(CC1)Cc2ccc(c(c2)F)N3CC(=O)NC4(C3)CCN(CC4)c5cc(ncn5)NC)C
Canonical SMILES CACTVS 3.385 CNc1cc(ncn1)N2CCC3(CC2)CN(CC(=O)N3)c4ccc(CN5CCC(C)(C)CC5)cc4F
Canonical SMILES OpenEye OEToolkits 2.0.7 CC1(CCN(CC1)Cc2ccc(c(c2)F)N3CC(=O)NC4(C3)CCN(CC4)c5cc(ncn5)NC)C

IUPAC InChI

InChI=1S/C27H38FN7O/c1-26(2)6-10-33(11-7-26)16-20-4-5-22(21(28)14-20)35-17-25(36)32-27(18-35)8-12-34(13-9-27)24-15-23(29-3)30-19-31-24/h4-5,14-15,19H,6-13,16-18H2,1-3H3,(H,32,36)(H,29,30,31)

IUPAC InChI key

JFMKIJDUIQGGII-UHFFFAOYSA-N
UZE

wwPDB Information

Atom count

74 (36 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-03-30

Last modified at

2021-08-27

Status

Released

Obsoleted

Not Assigned