Chemical Components in the PDB

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THH : Summary

Code

THH

One-letter code

X

Molecule name

N-[4-({[(6S)-2-AMINO-4-HYDROXY-5-METHYL-5,6,7,8-TETRAHYDROPTERIDIN-6-YL]METHYL}AMINO)BENZOYL]-L-GLUTAMIC ACID

Synonyms

5-METHYLTETRAHYDROFOLATE

Systematic names

ProgramVersionName
ACDLabs 10.04 N-{[4-({[(6S)-2-amino-4-hydroxy-5-methyl-5,6,7,8-tetrahydropteridin-6-yl]methyl}amino)phenyl]carbonyl}-L-glutamic acid
OpenEye OEToolkits 1.5.0 (2S)-2-[[4-[[(6S)-2-amino-4-hydroxy-5-methyl-7,8-dihydro-6H-pteridin-6-yl]methylamino]phenyl]carbonylamino]pentanedioic acid

Formula

C20 H25 N7 O6

Formal charge

0

Molecular weight

459.456 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(NC(=O)c1ccc(cc1)NCC2N(c3c(nc(nc3NC2)N)O)C)CCC(=O)O
SMILES CACTVS 3.341 CN1[CH](CNc2ccc(cc2)C(=O)N[CH](CCC(O)=O)C(O)=O)CNc3nc(N)nc(O)c13
SMILES OpenEye OEToolkits 1.5.0 CN1c2c(nc(nc2O)N)NCC1CNc3ccc(cc3)C(=O)NC(CCC(=O)O)C(=O)O
Canonical SMILES CACTVS 3.341 CN1[C@@H](CNc2ccc(cc2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)CNc3nc(N)nc(O)c13
Canonical SMILES OpenEye OEToolkits 1.5.0 CN1c2c(nc(nc2O)N)NC[C@@H]1CNc3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O

IUPAC InChI

InChI=1S/C20H25N7O6/c1-27-12(9-23-16-15(27)18(31)26-20(21)25-16)8-22-11-4-2-10(3-5-11)17(30)24-13(19(32)33)6-7-14(28)29/h2-5,12-13,22H,6-9H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H4,21,23,25,26,31)/t12-,13-/m0/s1

IUPAC InChI key

ZNOVTXRBGFNYRX-STQMWFEESA-N
THH

wwPDB Information

Atom count

58 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-11-16

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned