Chemical Components in the PDB

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Code

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One-letter code

X

Molecule name

TRIMETHOPRIM

Systematic names

ProgramVersionName
ACDLabs 10.04 5-(3,4,5-trimethoxybenzyl)pyrimidine-2,4-diamine
OpenEye OEToolkits 1.5.0 5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine

Formula

C14 H18 N4 O3

Formal charge

0

Molecular weight

290.318 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 n1c(N)c(cnc1N)Cc2cc(OC)c(OC)c(OC)c2
SMILES CACTVS 3.341 COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
SMILES OpenEye OEToolkits 1.5.0 COc1cc(cc(c1OC)OC)Cc2cnc(nc2N)N
Canonical SMILES CACTVS 3.341 COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
Canonical SMILES OpenEye OEToolkits 1.5.0 COc1cc(cc(c1OC)OC)Cc2cnc(nc2N)N

IUPAC InChI

InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)

IUPAC InChI key

IEDVJHCEMCRBQM-UHFFFAOYSA-N
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wwPDB Information

Atom count

39 (21 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