Chemical Components in the PDB

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7UI : Summary

Code

7UI

One-letter code

X

Molecule name

8-(4-bromophenyl)-6-(4-methoxyphenyl)-2-[2,2,2-tris(fluoranyl)ethylamino]pyrido[4,3-d]pyrimidin-7-ol

Systematic names

ProgramVersionName
ACDLabs 12.01 8-(4-bromophenyl)-6-(4-methoxyphenyl)-2-[(2,2,2-trifluoroethyl)amino]pyrido[4,3-d]pyrimidin-7(6H)-one
OpenEye OEToolkits 2.0.7 8-(4-bromophenyl)-6-(4-methoxyphenyl)-2-[2,2,2-tris(fluoranyl)ethylamino]pyrido[4,3-d]pyrimidin-7-one

Formula

C22 H16 Br F3 N4 O2

Formal charge

0

Molecular weight

505.287 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 FC(F)(F)CNC=1N=CC2=CN(C(=O)C(=C2N=1)c1ccc(Br)cc1)c1ccc(OC)cc1
SMILES CACTVS 3.385 COc1ccc(cc1)N2C=C3C=NC(=NC3=C(C2=O)c4ccc(Br)cc4)NCC(F)(F)F
SMILES OpenEye OEToolkits 2.0.7 COc1ccc(cc1)N2C=C3C=NC(=NC3=C(C2=O)c4ccc(cc4)Br)NCC(F)(F)F
Canonical SMILES CACTVS 3.385 COc1ccc(cc1)N2C=C3C=NC(=NC3=C(C2=O)c4ccc(Br)cc4)NCC(F)(F)F
Canonical SMILES OpenEye OEToolkits 2.0.7 COc1ccc(cc1)N2C=C3C=NC(=NC3=C(C2=O)c4ccc(cc4)Br)NCC(F)(F)F

IUPAC InChI

InChI=1S/C22H16BrF3N4O2/c1-32-17-8-6-16(7-9-17)30-11-14-10-27-21(28-12-22(24,25)26)29-19(14)18(20(30)31)13-2-4-15(23)5-3-13/h2-11H,12H2,1H3,(H,28,29)

IUPAC InChI key

QHXQQFITXAUNPR-UHFFFAOYSA-N
7UI

wwPDB Information

Atom count

48 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-08-20

Last modified at

2022-03-18

Status

Released

Obsoleted

Not Assigned