GUE
5,10-Methenyltetrahydrofolate
Created: | 2018-10-09 |
Last modified: | 2019-01-09 |
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Chemical Details | |
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Formal Charge | 1 |
Atom Count | 55 |
Chiral Atom Count | 2 |
Bond Count | 58 |
Aromatic Bond Count | 6 |
Chemical Component Summary | |
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Name | 5,10-Methenyltetrahydrofolate |
Systematic Name (OpenEye OEToolkits) | (2~{S})-2-[[4-[(6~{a}~{R})-3-azanyl-1-oxidanylidene-5,6,6~{a},7-tetrahydro-4~{H}-imidazo[1,5-f]pteridin-10-ium-8-yl]phenyl]carbonylamino]pentanedioic acid |
Formula | C20 H22 N7 O6 |
Molecular Weight | 456.432 |
Type | NON-POLYMER |
Chemical Descriptors | |||
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Type | Program | Version | Descriptor |
SMILES | CACTVS | 3.385 | NC1=NC(=O)C2=C(NC[CH]3CN(C=[N+]23)c4ccc(cc4)C(=O)N[CH](CCC(O)=O)C(O)=O)N1 |
SMILES | OpenEye OEToolkits | 2.0.6 | c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)N2CC3CNC4=C([N+]3=C2)C(=O)N=C(N4)N |
Canonical SMILES | CACTVS | 3.385 | NC1=NC(=O)C2=C(NC[C@@H]3CN(C=[N+]23)c4ccc(cc4)C(=O)N[C@@H](CCC(O)=O)C(O)=O)N1 |
Canonical SMILES | OpenEye OEToolkits | 2.0.6 | c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)N2C[C@H]3CNC4=C([N+]3=C2)C(=O)N=C(N4)N |
InChI | InChI | 1.03 | InChI=1S/C20H21N7O6/c21-20-24-16-15(18(31)25-20)27-9-26(8-12(27)7-22-16)11-3-1-10(2-4-11)17(30)23-13(19(32)33)5-6-14(28)29/h1-4,9,12-13H,5-8H2,(H6-,21,22,23,24,25,28,29,30,31,32,33)/p+1/t12-,13+/m1/s1 |
InChIKey | InChI | 1.03 | MEANFMOQMXYMCT-OLZOCXBDSA-O |
Related Resource References
Resource Name | Reference |
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PubChem | 644351, 135405047 |
ChEBI | CHEBI:15638 |