Chemical Components in the PDB

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GUE : Summary

Code

GUE

One-letter code

X

Molecule name

5,10-Methenyltetrahydrofolate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (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

Formal charge

1

Molecular weight

456.432 Da

SMILES

TypeProgramVersionDescriptor
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

IUPAC InChI

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

IUPAC InChI key

MEANFMOQMXYMCT-OLZOCXBDSA-O
GUE

wwPDB Information

Atom count

55 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-10-09

Last modified at

2019-01-04

Status

Released

Obsoleted

Not Assigned