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TOP : Summary
Code
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TOP
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One-letter code
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X
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Molecule name
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TRIMETHOPRIM
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Systematic names
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Formula
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C14 H18 N4 O3
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Formal charge
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0
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Molecular weight
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290.318 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
n1c(N)c(cnc1N)Cc2cc(OC)c(OC)c(OC)c2 |
SMILES
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CACTVS |
3.341 |
COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC |
SMILES
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OpenEye OEToolkits |
1.5.0 |
COc1cc(cc(c1OC)OC)Cc2cnc(nc2N)N |
Canonical SMILES
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CACTVS |
3.341 |
COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
COc1cc(cc(c1OC)OC)Cc2cnc(nc2N)N |
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IUPAC InChI | InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18) |
IUPAC InChI key | IEDVJHCEMCRBQM-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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39 (21 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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1999-07-08
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Last modified at
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2011-06-04
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Status
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Released
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Obsoleted
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Not Assigned
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