Chemical Components in the PDB

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SQY : Summary

Code

SQY

One-letter code

X

Molecule name

methyl (2~{R})-3-(4-bromophenyl)-2-pyridin-4-yl-propanoate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 methyl (2~{R})-3-(4-bromophenyl)-2-pyridin-4-yl-propanoate

Formula

C15 H14 Br N O2

Formal charge

0

Molecular weight

320.181 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COC(=O)[CH](Cc1ccc(Br)cc1)c2ccncc2
SMILES OpenEye OEToolkits 2.0.6 COC(=O)C(Cc1ccc(cc1)Br)c2ccncc2
Canonical SMILES CACTVS 3.385 COC(=O)[C@H](Cc1ccc(Br)cc1)c2ccncc2
Canonical SMILES OpenEye OEToolkits 2.0.6 COC(=O)[C@H](Cc1ccc(cc1)Br)c2ccncc2

IUPAC InChI

InChI=1S/C15H14BrNO2/c1-19-15(18)14(12-6-8-17-9-7-12)10-11-2-4-13(16)5-3-11/h2-9,14H,10H2,1H3/t14-/m1/s1

IUPAC InChI key

FZQHFNVUFKNKLS-CQSZACIVSA-N
SQY

wwPDB Information

Atom count

33 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-03-11

Last modified at

2020-07-17

Status

Released

Obsoleted

Not Assigned