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03O : Summary
Code
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03O
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One-letter code
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X
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Molecule name
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4-({[(6S)-2-amino-5-methyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)benzoic acid
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Systematic names
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Formula
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C15 H18 N6 O3
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Formal charge
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0
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Molecular weight
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330.342 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)NCC2N(C=3C(=O)NC(=NC=3NC2)N)C |
SMILES
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CACTVS |
3.370 |
CN1[CH](CNc2ccc(cc2)C(O)=O)CNC3=C1C(=O)NC(=N3)N |
SMILES
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OpenEye OEToolkits |
1.7.2 |
CN1C(CNC2=C1C(=O)NC(=N2)N)CNc3ccc(cc3)C(=O)O |
Canonical SMILES
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CACTVS |
3.370 |
CN1[C@@H](CNc2ccc(cc2)C(O)=O)CNC3=C1C(=O)NC(=N3)N |
Canonical SMILES
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OpenEye OEToolkits |
1.7.2 |
CN1[C@H](CNC2=C1C(=O)NC(=N2)N)CNc3ccc(cc3)C(=O)O |
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IUPAC InChI | InChI=1S/C15H18N6O3/c1-21-10(6-17-9-4-2-8(3-5-9)14(23)24)7-18-12-11(21)13(22)20-15(16)19-12/h2-5,10,17H,6-7H2,1H3,(H,23,24)(H4,16,18,19,20,22)/t10-/m0/s1 |
IUPAC InChI key | OCWWMSJBVHBZEF-JTQLQIEISA-N |
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wwPDB Information |
Atom count
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42 (24 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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2011-11-04
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Last modified at
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2023-11-03
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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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