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04J : Summary
Code
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04J
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One-letter code
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X
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Molecule name
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Aminopterin
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Systematic names
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Formula
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C19 H20 N8 O5
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Formal charge
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0
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Molecular weight
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440.413 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O=C(O)C(NC(=O)c1ccc(cc1)NCc2nc3c(nc2)nc(nc3N)N)CCC(=O)O |
SMILES
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CACTVS |
3.370 |
Nc1nc(N)c2nc(CNc3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O)cnc2n1 |
SMILES
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OpenEye OEToolkits |
1.7.6 |
c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)NCc2cnc3c(n2)c(nc(n3)N)N |
Canonical SMILES
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CACTVS |
3.370 |
Nc1nc(N)c2nc(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cnc2n1 |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.6 |
c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCc2cnc3c(n2)c(nc(n3)N)N |
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IUPAC InChI | InChI=1S/C19H20N8O5/c20-15-14-16(27-19(21)26-15)23-8-11(24-14)7-22-10-3-1-9(2-4-10)17(30)25-12(18(31)32)5-6-13(28)29/h1-4,8,12,22H,5-7H2,(H,25,30)(H,28,29)(H,31,32)(H4,20,21,23,26,27)/t12-/m0/s1 |
IUPAC InChI key | TVZGACDUOSZQKY-LBPRGKRZSA-N |
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wwPDB Information |
Atom count
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52 (32 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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HETAD
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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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2011-11-23
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Last modified at
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2020-06-17
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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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