Chemical Components in the PDB

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UEH : Summary

Code

UEH

One-letter code

X

Molecule name

(R)-4-((4,4-dimethylpiperidin-1-yl)methyl)-2-hydroxy-N-((3-hydroxy-1-(6-((3-(methylcarbamoyl)benzyl)amino)pyrimidin-4-yl)piperidin-3-yl)methyl)benzamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 4-[(4,4-dimethylpiperidin-1-yl)methyl]-~{N}-[[(3~{R})-1-[6-[[3-(methylcarbamoyl)phenyl]methylamino]pyrimidin-4-yl]-3-oxidanyl-piperidin-3-yl]methyl]-2-oxidanyl-benzamide

Formula

C34 H45 N7 O4

Formal charge

0

Molecular weight

615.766 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CNC(=O)c1cccc(CNc2cc(ncn2)N3CCC[C](O)(CNC(=O)c4ccc(CN5CCC(C)(C)CC5)cc4O)C3)c1
SMILES OpenEye OEToolkits 2.0.7 CC1(CCN(CC1)Cc2ccc(c(c2)O)C(=O)NCC3(CCCN(C3)c4cc(ncn4)NCc5cccc(c5)C(=O)NC)O)C
Canonical SMILES CACTVS 3.385 CNC(=O)c1cccc(CNc2cc(ncn2)N3CCC[C@@](O)(CNC(=O)c4ccc(CN5CCC(C)(C)CC5)cc4O)C3)c1
Canonical SMILES OpenEye OEToolkits 2.0.7 CC1(CCN(CC1)Cc2ccc(c(c2)O)C(=O)NC[C@@]3(CCCN(C3)c4cc(ncn4)NCc5cccc(c5)C(=O)NC)O)C

IUPAC InChI

InChI=1S/C34H45N7O4/c1-33(2)11-14-40(15-12-33)20-25-8-9-27(28(42)17-25)32(44)37-21-34(45)10-5-13-41(22-34)30-18-29(38-23-39-30)36-19-24-6-4-7-26(16-24)31(43)35-3/h4,6-9,16-18,23,42,45H,5,10-15,19-22H2,1-3H3,(H,35,43)(H,37,44)(H,36,38,39)/t34-/m1/s1

IUPAC InChI key

HJSOUGSVWHGZMD-UUWRZZSWSA-N
UEH

wwPDB Information

Atom count

90 (45 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-02-11

Last modified at

2021-10-15

Status

Released

Obsoleted

Not Assigned