MT1

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

Created:	2006-10-25
Last modified:	2021-03-01

Find Related PDB Entry
3 entries where MT1 is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	1
Atom Count	56
Chiral Atom Count	1
Bond Count	58
Aromatic Bond Count	17

2D diagram of MT1

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	N-(4-{[(2,4-DIAMINOPTERIDIN-1-IUM-6-YL)METHYL](METHYL)AMINO}BENZOYL)-L-GLUTAMIC ACID
Synonyms	METHOTREXATE PROTONATED AT N1
Systematic Name (OpenEye OEToolkits)	(2S)-2-[[4-[(2,4-diaminopteridin-1-ium-6-yl)methyl-methyl-amino]phenyl]carbonylamino]pentanedioic acid
Formula	C₂₀ H₂₃ N₈ O₅
Molecular Weight	455.447
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
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
InChI	InChI	1.03	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
InChIKey	InChI	1.03	FBOZXECLQNJBKD-ZDUSSCGKSA-O

Related Resource References

Resource Name	Reference
PubChem	444319, 69085264

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.