Chemical Components in the PDB

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THF : Summary

Code

THF

One-letter code

X

Molecule name

5-HYDROXYMETHYLENE-6-HYDROFOLIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 N-{[4-({[(6S)-2-amino-5-(hydroxymethyl)-4-oxo-1,4,5,6-tetrahydropteridin-6-yl]methyl}amino)phenyl]carbonyl}-L-glutamic acid
OpenEye OEToolkits 1.5.0 (2S)-2-[[4-[[(5R,6S)-2-amino-5-(hydroxymethyl)-4-oxo-1,6-dihydropteridin-6-yl]methylamino]phenyl]carbonylamino]pentanedioic acid

Formula

C20 H23 N7 O7

Formal charge

0

Molecular weight

473.439 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(NC(=O)c1ccc(cc1)NCC3C=NC=2NC(=NC(=O)C=2N3CO)N)CCC(=O)O
SMILES CACTVS 3.341 NC1=NC(=O)C2=C(N1)N=C[CH](CNc3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O)N2CO
SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)NCC2C=NC3=C(N2CO)C(=O)N=C(N3)N
Canonical SMILES CACTVS 3.341 NC1=NC(=O)C2=C(N1)N=C[C@H](CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)N2CO
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC[C@H]2C=NC3=C([N@@]2CO)C(=O)N=C(N3)N

IUPAC InChI

InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,8,12-13,22,28H,5-7,9H2,(H,24,31)(H,29,30)(H,33,34)(H3,21,25,26,32)/t12-,13-/m0/s1

IUPAC InChI key

IIEPLRAFVCMHQF-STQMWFEESA-N
THF

wwPDB Information

Atom count

57 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned