Chemical Components in the PDB

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UZ2 : Summary

Code

UZ2

One-letter code

X

Molecule name

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

Formula

C28 H41 N7 O

Formal charge

0

Molecular weight

491.671 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CNc1cc(ncn1)N2CCC3(CC2)CN(CC(=O)N3C)c4ccc(CN5CCC(C)(C)CC5)cc4
SMILES OpenEye OEToolkits 2.0.7 CC1(CCN(CC1)Cc2ccc(cc2)N3CC(=O)N(C4(C3)CCN(CC4)c5cc(ncn5)NC)C)C
Canonical SMILES CACTVS 3.385 CNc1cc(ncn1)N2CCC3(CC2)CN(CC(=O)N3C)c4ccc(CN5CCC(C)(C)CC5)cc4
Canonical SMILES OpenEye OEToolkits 2.0.7 CC1(CCN(CC1)Cc2ccc(cc2)N3CC(=O)N(C4(C3)CCN(CC4)c5cc(ncn5)NC)C)C

IUPAC InChI

InChI=1S/C28H41N7O/c1-27(2)9-13-33(14-10-27)18-22-5-7-23(8-6-22)35-19-26(36)32(4)28(20-35)11-15-34(16-12-28)25-17-24(29-3)30-21-31-25/h5-8,17,21H,9-16,18-20H2,1-4H3,(H,29,30,31)

IUPAC InChI key

QIXCWPPRGHCUNI-UHFFFAOYSA-N
UZ2

wwPDB Information

Atom count

77 (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

2021-09-10

Status

Released

Obsoleted

Not Assigned