Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

FNR : Summary

Code

FNR

One-letter code

X

Molecule name

1-DEOXY-1-(7,8-DIMETHYL-2,4-DIOXO-3,4-DIHYDRO-2H-BENZO[G]PTERIDIN-1-ID-10(5H)-YL)-5-O-PHOSPHONATO-D-RIBITOL

Synonyms

TWO ELECTRON REDUCED FLAVIN MONONUCLEOTIDE

Systematic names

ProgramVersionName
ACDLabs 12.01 1-deoxy-1-(7,8-dimethyl-2,4-dioxo-1,3,4,5-tetrahydrobenzo[g]pteridin-10(2H)-yl)-5-O-phosphono-D-ribitol
OpenEye OEToolkits 1.7.6 [(2R,3S,4S)-5-[7,8-dimethyl-2,4-bis(oxidanylidene)-1,5-dihydrobenzo[g]pteridin-10-yl]-2,3,4-tris(oxidanyl)pentyl] dihydrogen phosphate

Formula

C17 H23 N4 O9 P

Formal charge

0

Molecular weight

458.36 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c23N(C=1NC(=O)NC(=O)C=1Nc2cc(C)c(C)c3)CC(O)C(O)C(O)COP(O)(=O)O
SMILES CACTVS 3.385 Cc1cc2NC3=C(NC(=O)NC3=O)N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)c2cc1C
SMILES OpenEye OEToolkits 1.7.6 Cc1cc2c(cc1C)N(C3=C(N2)C(=O)NC(=O)N3)CC(C(C(COP(=O)(O)O)O)O)O
Canonical SMILES CACTVS 3.385 Cc1cc2NC3=C(NC(=O)NC3=O)N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)c2cc1C
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1cc2c(cc1C)N(C3=C(N2)C(=O)NC(=O)N3)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O

IUPAC InChI

InChI=1S/C17H23N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,18,22-24H,5-6H2,1-2H3,(H2,27,28,29)(H2,19,20,25,26)/t11-,12+,14-/m0/s1

IUPAC InChI key

YTNIXZGTHTVJBW-SCRDCRAPSA-N
FNR

wwPDB Information

Atom count

54 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-02-10

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned