Chemical Components in the PDB

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U30 : Summary

Code

U30

One-letter code

X

Molecule name

3-[2-azanyl-6-[1-[[6-(2-oxidanylpropan-2-yl)pyridin-2-yl]methyl]-1,2,3-triazol-4-yl]pyrimidin-4-yl]-2-methyl-benzenecarbonitrile

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 3-[2-azanyl-6-[1-[[6-(2-oxidanylpropan-2-yl)pyridin-2-yl]methyl]-1,2,3-triazol-4-yl]pyrimidin-4-yl]-2-methyl-benzenecarbonitrile

Formula

C23 H22 N8 O

Formal charge

0

Molecular weight

426.474 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cc1c(cccc1c2cc(nc(N)n2)c3cn(Cc4cccc(n4)C(C)(C)O)nn3)C#N
SMILES OpenEye OEToolkits 2.0.7 Cc1c(cccc1c2cc(nc(n2)N)c3cn(nn3)Cc4cccc(n4)C(C)(C)O)C#N
Canonical SMILES CACTVS 3.385 Cc1c(cccc1c2cc(nc(N)n2)c3cn(Cc4cccc(n4)C(C)(C)O)nn3)C#N
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1c(cccc1c2cc(nc(n2)N)c3cn(nn3)Cc4cccc(n4)C(C)(C)O)C#N

IUPAC InChI

InChI=1S/C23H22N8O/c1-14-15(11-24)6-4-8-17(14)18-10-19(28-22(25)27-18)20-13-31(30-29-20)12-16-7-5-9-21(26-16)23(2,3)32/h4-10,13,32H,12H2,1-3H3,(H2,25,27,28)

IUPAC InChI key

BUXIAWLTBSXYSW-UHFFFAOYSA-N
U30

wwPDB Information

Atom count

54 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-01-23

Last modified at

2023-05-26

Status

Released

Obsoleted

Not Assigned