Chemical Components in the PDB

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PW5 : Summary

Code

PW5

One-letter code

X

Molecule name

4-[(5-bromanyl-4,6-dimethyl-pyridin-2-yl)amino]-4-oxidanylidene-butanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 4-[(5-bromanyl-4,6-dimethyl-pyridin-2-yl)amino]-4-oxidanylidene-butanoic acid

Formula

C11 H13 Br N2 O3

Formal charge

0

Molecular weight

301.137 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cc1cc(NC(=O)CCC(O)=O)nc(C)c1Br
SMILES OpenEye OEToolkits 2.0.7 Cc1cc(nc(c1Br)C)NC(=O)CCC(=O)O
Canonical SMILES CACTVS 3.385 Cc1cc(NC(=O)CCC(O)=O)nc(C)c1Br
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1cc(nc(c1Br)C)NC(=O)CCC(=O)O

IUPAC InChI

InChI=1S/C11H13BrN2O3/c1-6-5-8(13-7(2)11(6)12)14-9(15)3-4-10(16)17/h5H,3-4H2,1-2H3,(H,16,17)(H,13,14,15)

IUPAC InChI key

AYWBCWUDJKSIMU-UHFFFAOYSA-N
PW5

wwPDB Information

Atom count

30 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-04-29

Last modified at

2020-12-25

Status

Released

Obsoleted

Not Assigned