Chemical Components in the PDB

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TMQ : Summary

Code

TMQ

One-letter code

X

Molecule name

TRIMETREXATE

Systematic names

ProgramVersionName
ACDLabs 10.04 2,4-diamino-5-methyl-6-{[(3,4,5-trimethoxyphenyl)amino]methyl}quinazolin-1-ium
OpenEye OEToolkits 1.5.0 5-methyl-6-[[(3,4,5-trimethoxyphenyl)amino]methyl]quinazolin-1-ium-2,4-diamine

Formula

C19 H24 N5 O3

Formal charge

1

Molecular weight

370.426 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O(c1cc(cc(OC)c1OC)NCc2c(c3c(cc2)[nH+]c(nc3N)N)C)C
SMILES CACTVS 3.341 COc1cc(NCc2ccc3[nH+]c(N)nc(N)c3c2C)cc(OC)c1OC
SMILES OpenEye OEToolkits 1.5.0 Cc1c(ccc2c1c(nc([nH+]2)N)N)CNc3cc(c(c(c3)OC)OC)OC
Canonical SMILES CACTVS 3.341 COc1cc(NCc2ccc3[nH+]c(N)nc(N)c3c2C)cc(OC)c1OC
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1c(ccc2c1c(nc([nH+]2)N)N)CNc3cc(c(c(c3)OC)OC)OC

IUPAC InChI

InChI=1S/C19H23N5O3/c1-10-11(5-6-13-16(10)18(20)24-19(21)23-13)9-22-12-7-14(25-2)17(27-4)15(8-12)26-3/h5-8,22H,9H2,1-4H3,(H4,20,21,23,24)/p+1

IUPAC InChI key

NOYPYLRCIDNJJB-UHFFFAOYSA-O
TMQ

wwPDB Information

Atom count

51 (27 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