Chemical Components in the PDB

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UDK : Summary

Code

UDK

One-letter code

X

Molecule name

(R)-N-((3-hydroxy-1-(6-(methylamino)pyrimidin-4-yl)piperidin-3-yl)methyl)-4-((4-methylpiperidin-1-yl)methyl)benzamide

Systematic names

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

Formula

C25 H36 N6 O2

Formal charge

0

Molecular weight

452.592 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CNc1cc(ncn1)N2CCC[C](O)(CNC(=O)c3ccc(CN4CCC(C)CC4)cc3)C2
SMILES OpenEye OEToolkits 2.0.7 CC1CCN(CC1)Cc2ccc(cc2)C(=O)NCC3(CCCN(C3)c4cc(ncn4)NC)O
Canonical SMILES CACTVS 3.385 CNc1cc(ncn1)N2CCC[C@@](O)(CNC(=O)c3ccc(CN4CCC(C)CC4)cc3)C2
Canonical SMILES OpenEye OEToolkits 2.0.7 CC1CCN(CC1)Cc2ccc(cc2)C(=O)NC[C@@]3(CCCN(C3)c4cc(ncn4)NC)O

IUPAC InChI

InChI=1S/C25H36N6O2/c1-19-8-12-30(13-9-19)15-20-4-6-21(7-5-20)24(32)27-16-25(33)10-3-11-31(17-25)23-14-22(26-2)28-18-29-23/h4-7,14,18-19,33H,3,8-13,15-17H2,1-2H3,(H,27,32)(H,26,28,29)/t25-/m1/s1

IUPAC InChI key

WWAIRFCQIINAHC-RUZDIDTESA-N
UDK

wwPDB Information

Atom count

69 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-02-10

Last modified at

2021-10-15

Status

Released

Obsoleted

Not Assigned