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BDM : Summary

Code

BDM

One-letter code

X

Molecule name

BRODIMOPRIM-4,6-DICARBOXYLATE

Systematic names

ProgramVersionName
ACDLabs 10.04 (2S)-2-(3-{2-bromo-5-[(2,4-diaminopyrimidin-1-ium-5-yl)methyl]-3-methoxyphenoxy}propyl)pentanedioate
OpenEye OEToolkits 1.5.0 (2S)-2-[3-[2-bromo-5-[(2,4-diaminopyrimidin-1-ium-5-yl)methyl]-3-methoxy-phenoxy]propyl]pentanedioate

Formula

C20 H24 Br N4 O6

Formal charge

-1

Molecular weight

496.332 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 [O-]C(=O)C(CCC([O-])=O)CCCOc1c(Br)c(OC)cc(c1)Cc2c(nc(N)[nH+]c2)N
SMILES CACTVS 3.341 COc1cc(Cc2c[nH+]c(N)nc2N)cc(OCCC[CH](CCC([O-])=O)C([O-])=O)c1Br
SMILES OpenEye OEToolkits 1.5.0 COc1cc(cc(c1Br)OCCCC(CCC(=O)[O-])C(=O)[O-])Cc2c[nH+]c(nc2N)N
Canonical SMILES CACTVS 3.341 COc1cc(Cc2c[nH+]c(N)nc2N)cc(OCCC[C@@H](CCC([O-])=O)C([O-])=O)c1Br
Canonical SMILES OpenEye OEToolkits 1.5.0 COc1cc(cc(c1Br)OCCC[C@@H](CCC(=O)[O-])C(=O)[O-])Cc2c[nH+]c(nc2N)N

IUPAC InChI

InChI=1S/C20H25BrN4O6/c1-30-14-8-11(7-13-10-24-20(23)25-18(13)22)9-15(17(14)21)31-6-2-3-12(19(28)29)4-5-16(26)27/h8-10,12H,2-7H2,1H3,(H,26,27)(H,28,29)(H4,22,23,24,25)/p-1/t12-/m0/s1

IUPAC InChI key

SZAVCZNFKJSWRN-LBPRGKRZSA-M
BDM

wwPDB Information

Atom count

55 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned