Chemical Components in the PDB

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FFO : Summary

Code

FFO

One-letter code

X

Molecule name

N-[4-({[(6S)-2-amino-5-formyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)benzoyl]-L-glutamic acid

Synonyms

[6S]-5-FORMYL-TETRAHYDROFOLATE
6S-FOLINIC ACID

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[4-({[(6S)-2-amino-5-formyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)benzoyl]-L-glutamic acid
OpenEye OEToolkits 1.7.2 2-[[4-[(2-azanyl-5-methanoyl-4-oxidanylidene-3,6,7,8-tetrahydropteridin-6-yl)methylamino]phenyl]carbonylamino]pentanedioic acid

Formula

C20 H23 N7 O7

Formal charge

0

Molecular weight

473.439 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C(NC(=O)c1ccc(cc1)NCC2N(C=O)C=3C(=O)NC(=NC=3NC2)N)CCC(=O)O
SMILES CACTVS 3.370 NC1=NC2=C(N(C=O)[CH](CNc3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O)CN2)C(=O)N1
SMILES OpenEye OEToolkits 1.7.2 c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)NCC2CNC3=C(N2C=O)C(=O)NC(=N3)N
Canonical SMILES CACTVS 3.370 NC1=NC2=C(N(C=O)[C@@H](CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)CN2)C(=O)N1
Canonical SMILES OpenEye OEToolkits 1.7.2 c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)NCC2CNC3=C(N2C=O)C(=O)NC(=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/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)/t12-,13-/m0/s1

IUPAC InChI key

VVIAGPKUTFNRDU-STQMWFEESA-N
FFO

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

2020-06-17

Status

Released

Obsoleted

Not Assigned