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78H : Summary
Code
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78H
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One-letter code
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X
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Molecule name
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7,8-DIHYDROPTEROATE
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Systematic names
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Formula
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C14 H14 N6 O3
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Formal charge
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0
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Molecular weight
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314.299 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)c1ccc(cc1)NCC2=NC=3C(=O)NC(=NC=3NC2)N |
SMILES
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CACTVS |
3.370 |
NC1=NC2=C(N=C(CNc3ccc(cc3)C(O)=O)CN2)C(=O)N1 |
SMILES
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OpenEye OEToolkits |
1.7.0 |
c1cc(ccc1C(=O)O)NCC2=NC3=C(NC2)N=C(NC3=O)N |
Canonical SMILES
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CACTVS |
3.370 |
NC1=NC2=C(N=C(CNc3ccc(cc3)C(O)=O)CN2)C(=O)N1 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.0 |
c1cc(ccc1C(=O)O)NCC2=NC3=C(NC2)N=C(NC3=O)N |
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IUPAC InChI | InChI=1S/C14H14N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h1-4,16H,5-6H2,(H,22,23)(H4,15,17,19,20,21) |
IUPAC InChI key | WBFYVDCHGVNRBH-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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37 (23 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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2011-01-17
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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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