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- ChemComp-TAB: ACETIC ACID N-[2-CHLORO-5-[6-ETHYL-2,4-DIAMINO-PYRIMID-5-YL]-PHEN... -

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Basic information

EntryDatabase: PDB chemical components / ID: TAB
NameName: acetic acid N-[2-chloro-5-[6-ethyl-2,4-diamino-pyrimid-5-yl]-phenyl]-[benzyl-triazen-3-yl]ethyl ester

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Chemical information

Composition
Formula: C23H26ClN7O2 / Number of atoms: 59 / Formula weight: 467.951 / Formal charge: 0
Others

1vj3

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: TAB / Model coordinates PDB-ID: 1VJ3
History
Create componentOct 28, 1999
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / Nikkaji / PubChem_TPharma / SureChEMBL / ZINC / 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 10.04Clc3ccc(c1c(nc(nc1CC)N)N)cc3/N=N/N(Cc2ccccc2)CCOC(=O)C
CACTVS 3.341CCc1nc(N)nc(N)c1c2ccc(Cl)c(c2)N=NN(CCOC(C)=O)Cc3ccccc3
OpenEye OEToolkits 1.5.0CCc1c(c(nc(n1)N)N)c2ccc(c(c2)N=NN(CCOC(=O)C)Cc3ccccc3)Cl

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SMILES CANONICAL

CACTVS 3.341CCc1nc(N)nc(N)c1c2ccc(Cl)c(c2)N=NN(CCOC(C)=O)Cc3ccccc3
OpenEye OEToolkits 1.5.0CCc1c(c(nc(n1)N)N)c2ccc(c(c2)N=NN(CCOC(=O)C)Cc3ccccc3)Cl

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InChI

InChI 1.03InChI=1S/C23H26ClN7O2/c1-3-19-21(22(25)28-23(26)27-19)17-9-10-18(24)20(13-17)29-30-31(11-12-33-15(2)32)14-16-7-5-4-6-8-16/h4-10,13H,3,11-12,14H2,1-2H3,(H4,25,26,27,28)/b30-29+

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InChIKey

InChI 1.03QKBISNUGIKKCIM-QVIHXGFCSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-{(2E)-1-benzyl-3-[2-chloro-5-(2,4-diamino-6-ethylpyrimidin-5-yl)phenyl]triaz-2-en-1-yl}ethyl acetate
OpenEye OEToolkits 1.5.02-[[2-chloro-5-(2,4-diamino-6-ethyl-pyrimidin-5-yl)phenyl]diazenyl-(phenylmethyl)amino]ethyl ethanoate

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PDB entries

Showing all 1 items

PDB-1vj3:
STRUCTURAL STUDIES ON BIO-ACTIVE COMPOUNDS. CRYSTAL STRUCTURE AND MOLECULAR MODELING STUDIES ON THE PNEUMOCYSTIS CARINII DIHYDROFOLATE REDUCTASE COFACTOR COMPLEX WITH TAB, A HIGHLY SELECTIVE ANTIFOLATE.

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