Chemical Components in the PDB

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P1Y : Summary

Code

P1Y

One-letter code

X

Molecule name

2-(3-bromo-4-methoxybenzyl)-5,6-dihydroxypyrimidine-4-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 2-(3-bromo-4-methoxybenzyl)-5,6-dihydroxypyrimidine-4-carboxylic acid
OpenEye OEToolkits 1.7.0 2-[(3-bromo-4-methoxy-phenyl)methyl]-5,6-dihydroxy-pyrimidine-4-carboxylic acid

Formula

C13 H11 Br N2 O5

Formal charge

0

Molecular weight

355.141 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)c1nc(nc(O)c1O)Cc2cc(Br)c(OC)cc2
SMILES CACTVS 3.370 COc1ccc(Cc2nc(O)c(O)c(n2)C(O)=O)cc1Br
SMILES OpenEye OEToolkits 1.7.0 COc1ccc(cc1Br)Cc2nc(c(c(n2)O)O)C(=O)O
Canonical SMILES CACTVS 3.370 COc1ccc(Cc2nc(O)c(O)c(n2)C(O)=O)cc1Br
Canonical SMILES OpenEye OEToolkits 1.7.0 COc1ccc(cc1Br)Cc2nc(c(c(n2)O)O)C(=O)O

IUPAC InChI

InChI=1S/C13H11BrN2O5/c1-21-8-3-2-6(4-7(8)14)5-9-15-10(13(19)20)11(17)12(18)16-9/h2-4,17H,5H2,1H3,(H,19,20)(H,15,16,18)

IUPAC InChI key

LQQYBZYFFRDXNT-UHFFFAOYSA-N
P1Y

wwPDB Information

Atom count

32 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-02-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned