Chemical Components in the PDB

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F49 : Summary

Code

F49

One-letter code

X

Molecule name

[2,4-dioxo-3-(2,3,4,5-tetrabromo-6-methoxybenzyl)-3,4-dihydropyrimidin-1(2H)-yl]acetic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 [2,4-dioxo-3-(2,3,4,5-tetrabromo-6-methoxybenzyl)-3,4-dihydropyrimidin-1(2H)-yl]acetic acid
OpenEye OEToolkits 1.9.2 2-[2,4-bis(oxidanylidene)-3-[[2,3,4,5-tetrakis(bromanyl)-6-methoxy-phenyl]methyl]pyrimidin-1-yl]ethanoic acid

Formula

C14 H10 Br4 N2 O5

Formal charge

0

Molecular weight

605.856 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Brc1c(OC)c(c(Br)c(Br)c1Br)CN2C(=O)C=CN(C2=O)CC(=O)O
SMILES CACTVS 3.385 COc1c(Br)c(Br)c(Br)c(Br)c1CN2C(=O)C=CN(CC(O)=O)C2=O
SMILES OpenEye OEToolkits 1.9.2 COc1c(c(c(c(c1Br)Br)Br)Br)CN2C(=O)C=CN(C2=O)CC(=O)O
Canonical SMILES CACTVS 3.385 COc1c(Br)c(Br)c(Br)c(Br)c1CN2C(=O)C=CN(CC(O)=O)C2=O
Canonical SMILES OpenEye OEToolkits 1.9.2 COc1c(c(c(c(c1Br)Br)Br)Br)CN2C(=O)C=CN(C2=O)CC(=O)O

IUPAC InChI

InChI=1S/C14H10Br4N2O5/c1-25-13-6(9(15)10(16)11(17)12(13)18)4-20-7(21)2-3-19(14(20)24)5-8(22)23/h2-3H,4-5H2,1H3,(H,22,23)

IUPAC InChI key

PNUIJCFYKFVAMT-UHFFFAOYSA-N
F49

wwPDB Information

Atom count

35 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-02-04

Last modified at

2015-11-13

Status

Released

Obsoleted

Not Assigned