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- ChemComp-TMQ: TRIMETREXATE -

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Basic information

EntryDatabase: PDB chemical components / ID: TMQ
NameName: trimetrexate

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Chemical information

Composition
Formula: C19H24N5O3 / Number of atoms: 51 / Formula weight: 370.426 / Formal charge: 1
Others

1bzf

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: TMQ / Model coordinates PDB-ID: 1BZF
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

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

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SMILES CANONICAL

CACTVS 3.341COc1cc(NCc2ccc3[nH+]c(N)nc(N)c3c2C)cc(OC)c1OC
OpenEye OEToolkits 1.5.0Cc1c(ccc2c1c(nc([nH+]2)N)N)CNc3cc(c(c(c3)OC)OC)OC

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InChI

InChI 1.03InChI=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

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InChIKey

InChI 1.03NOYPYLRCIDNJJB-UHFFFAOYSA-O

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SYSTEMATIC NAME

ACDLabs 10.042,4-diamino-5-methyl-6-{[(3,4,5-trimethoxyphenyl)amino]methyl}quinazolin-1-ium
OpenEye OEToolkits 1.5.05-methyl-6-[[(3,4,5-trimethoxyphenyl)amino]methyl]quinazolin-1-ium-2,4-diamine

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PDB entries

Showing all 6 items

PDB-1bzf:
NMR SOLUTION STRUCTURE AND DYNAMICS OF THE COMPLEX OF LACTOBACILLUS CASEI DIHYDROFOLATE REDUCTASE WITH THE NEW LIPOPHILIC ANTIFOLATE DRUG TRIMETREXATE, 22 STRUCTURES

PDB-2x9v:
High resolution structure of TbPTR1 with trimetrexate

PDB-3clb:
Structure of bifunctional TcDHFR-TS in complex with TMQ

PDB-3hbb:
Structures of dihydrofolate reductase-thymidylate synthase of Trypanosoma cruzi in the folate-free state and in complex with two antifolate drugs, trimetrexate and methotrexate

PDB-4m2x:
Mycobacterium tuberculosis dihydrofolate reductase complexed with trimetrexate (TMQ)

PDB-4xt8:
Crystal structure of Rv2671 from Mycobacterium tuberculosis in complex with NADP+ and trimetrexate

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