Chemical Components in the PDB

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QY5 : Summary

Code

QY5

One-letter code

X

Molecule name

~{N}-[3-bromanyl-2-(2-methylimidazol-1-yl)pyridin-4-yl]-3-[[3-bromanyl-2-(2-methylimidazol-1-yl)pyridin-4-yl]-propanoyl-amino]propanamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 ~{N}-[3-bromanyl-2-(2-methylimidazol-1-yl)pyridin-4-yl]-3-[[3-bromanyl-2-(2-methylimidazol-1-yl)pyridin-4-yl]-propanoyl-amino]propanamide

Formula

C24 H24 Br2 N8 O2

Formal charge

0

Molecular weight

616.308 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCC(=O)N(CCC(=O)Nc1ccnc(n2ccnc2C)c1Br)c3ccnc(n4ccnc4C)c3Br
SMILES OpenEye OEToolkits 2.0.7 CCC(=O)N(CCC(=O)Nc1ccnc(c1Br)n2ccnc2C)c3ccnc(c3Br)n4ccnc4C
Canonical SMILES CACTVS 3.385 CCC(=O)N(CCC(=O)Nc1ccnc(n2ccnc2C)c1Br)c3ccnc(n4ccnc4C)c3Br
Canonical SMILES OpenEye OEToolkits 2.0.7 CCC(=O)N(CCC(=O)Nc1ccnc(c1Br)n2ccnc2C)c3ccnc(c3Br)n4ccnc4C

IUPAC InChI

InChI=1S/C24H24Br2N8O2/c1-4-20(36)34(18-6-9-30-24(22(18)26)33-14-11-28-16(33)3)12-7-19(35)31-17-5-8-29-23(21(17)25)32-13-10-27-15(32)2/h5-6,8-11,13-14H,4,7,12H2,1-3H3,(H,29,31,35)

IUPAC InChI key

RPENKOSSMVOBLX-UHFFFAOYSA-N
QY5

wwPDB Information

Atom count

60 (36 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-08-20

Last modified at

2021-10-08

Status

Released

Obsoleted

Not Assigned