Chemical Components in the PDB

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UES : Summary

Code

UES

One-letter code

X

Molecule name

~{N}-[4-(1-methylpiperidin-4-yl)phenyl]-7-(1-methylpyrazol-4-yl)quinazolin-2-amine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 ~{N}-[4-(1-methylpiperidin-4-yl)phenyl]-7-(1-methylpyrazol-4-yl)quinazolin-2-amine

Formula

C24 H26 N6

Formal charge

0

Molecular weight

398.503 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CN1CCC(CC1)c2ccc(Nc3ncc4ccc(cc4n3)c5cnn(C)c5)cc2
SMILES OpenEye OEToolkits 2.0.7 Cn1cc(cn1)c2ccc3cnc(nc3c2)Nc4ccc(cc4)C5CCN(CC5)C
Canonical SMILES CACTVS 3.385 CN1CCC(CC1)c2ccc(Nc3ncc4ccc(cc4n3)c5cnn(C)c5)cc2
Canonical SMILES OpenEye OEToolkits 2.0.7 Cn1cc(cn1)c2ccc3cnc(nc3c2)Nc4ccc(cc4)C5CCN(CC5)C

IUPAC InChI

InChI=1S/C24H26N6/c1-29-11-9-18(10-12-29)17-5-7-22(8-6-17)27-24-25-14-20-4-3-19(13-23(20)28-24)21-15-26-30(2)16-21/h3-8,13-16,18H,9-12H2,1-2H3,(H,25,27,28)

IUPAC InChI key

VCCYOHCOICDUFL-UHFFFAOYSA-N
UES

wwPDB Information

Atom count

56 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-02-02

Last modified at

2023-08-11

Status

Released

Obsoleted

Not Assigned