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H4B : Summary
Code
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H4B
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One-letter code
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X
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Molecule name
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5,6,7,8-TETRAHYDROBIOPTERIN
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Systematic names
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Formula
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C9 H15 N5 O3
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Formal charge
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0
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Molecular weight
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241.247 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=C1C=2NC(CNC=2N=C(N1)N)C(O)C(O)C |
SMILES
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CACTVS |
3.341 |
C[CH](O)[CH](O)[CH]1CNC2=C(N1)C(=O)NC(=N2)N |
SMILES
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OpenEye OEToolkits |
1.5.0 |
CC(C(C1CNC2=C(N1)C(=O)NC(=N2)N)O)O |
Canonical SMILES
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CACTVS |
3.341 |
C[C@H](O)[C@H](O)[C@H]1CNC2=C(N1)C(=O)NC(=N2)N |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
C[C@@H]([C@@H]([C@H]1CNC2=C(N1)C(=O)NC(=N2)N)O)O |
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IUPAC InChI | InChI=1S/C9H15N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,12,15-16H,2H2,1H3,(H4,10,11,13,14,17)/t3-,4+,6-/m0/s1 |
IUPAC InChI key | FNKQXYHWGSIFBK-RPDRRWSUSA-N |
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wwPDB Information |
Atom count
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32 (17 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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