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THG : Summary
Code
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THG
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One-letter code
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X
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Molecule name
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(6S)-5,6,7,8-TETRAHYDROFOLATE
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Systematic names
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Formula
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C19 H23 N7 O6
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Formal charge
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0
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Molecular weight
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445.429 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=C(O)C(NC(=O)c1ccc(cc1)NCC3NC=2C(=O)NC(=NC=2NC3)N)CCC(=O)O |
SMILES
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CACTVS |
3.341 |
NC1=NC2=C(N[CH](CNc3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O)CN2)C(=O)N1 |
SMILES
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OpenEye OEToolkits |
1.5.0 |
c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)NCC2CNC3=C(N2)C(=O)NC(=N3)N |
Canonical SMILES
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CACTVS |
3.341 |
NC1=NC2=C(N[C@@H](CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)CN2)C(=O)N1 |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC[C@H]2CNC3=C(N2)C(=O)NC(=N3)N |
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IUPAC InChI | InChI=1S/C19H23N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,11-12,21,23H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/t11-,12-/m0/s1 |
IUPAC InChI key | MSTNYGQPCMXVAQ-RYUDHWBXSA-N |
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wwPDB Information |
Atom count
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55 (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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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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2002-02-26
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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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