Chemical Components in the PDB

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MT1 : Summary

Code

MT1

One-letter code

X

Molecule name

N-(4-{[(2,4-DIAMINOPTERIDIN-1-IUM-6-YL)METHYL](METHYL)AMINO}BENZOYL)-L-GLUTAMIC ACID

Synonyms

METHOTREXATE PROTONATED AT N1

Systematic names

ProgramVersionName
ACDLabs 10.04 N-[(4-{[(2,4-diaminopteridin-1-ium-6-yl)methyl](methyl)amino}phenyl)carbonyl]-L-glutamic acid
OpenEye OEToolkits 1.5.0 (2S)-2-[[4-[(2,4-diaminopteridin-1-ium-6-yl)methyl-methyl-amino]phenyl]carbonylamino]pentanedioic acid

Formula

C20 H23 N8 O5

Formal charge

1

Molecular weight

455.447 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(NC(=O)c1ccc(cc1)N(C)Cc2nc3c(nc2)[nH+]c(nc3N)N)CCC(=O)O
SMILES CACTVS 3.341 CN(Cc1cnc2[nH+]c(N)nc(N)c2n1)c3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 CN(Cc1cnc2c(n1)c(nc([nH+]2)N)N)c3ccc(cc3)C(=O)NC(CCC(=O)O)C(=O)O
Canonical SMILES CACTVS 3.341 CN(Cc1cnc2[nH+]c(N)nc(N)c2n1)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CN(Cc1cnc2c(n1)c(nc([nH+]2)N)N)c3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O

IUPAC InChI

InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/p+1/t13-/m0/s1

IUPAC InChI key

FBOZXECLQNJBKD-ZDUSSCGKSA-O
MT1

wwPDB Information

Atom count

56 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-10-25

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned