Chemical Components in the PDB

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FO1 : Summary

Code

FO1

One-letter code

X

Molecule name

1-deoxy-1-(8-hydroxy-2,4-dioxo-3,4-dihydropyrimido[4,5-b]quinolin-10(2H)-yl)-D-ribitol

Synonyms

7,8-didemethyl-8-hydroxy-5-deazariboflavin

Systematic names

ProgramVersionName
ACDLabs 10.04 1-deoxy-1-(8-hydroxy-2,4-dioxo-3,4-dihydropyrimido[4,5-b]quinolin-10(2H)-yl)-D-ribitol
OpenEye OEToolkits 1.5.0 8-hydroxy-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]pyrimido[6,5-b]quinoline-2,4-dione

Formula

C16 H17 N3 O7

Formal charge

0

Molecular weight

363.322 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1C=3C(=NC(=O)N1)N(c2c(ccc(O)c2)C=3)CC(O)C(O)C(O)CO
SMILES CACTVS 3.341 OC[CH](O)[CH](O)[CH](O)CN1c2cc(O)ccc2C=C3C(=O)NC(=O)N=C13
SMILES OpenEye OEToolkits 1.5.0 c1cc2c(cc1O)N(C3=NC(=O)NC(=O)C3=C2)CC(C(C(CO)O)O)O
Canonical SMILES CACTVS 3.341 OC[C@@H](O)[C@@H](O)[C@@H](O)CN1c2cc(O)ccc2C=C3C(=O)NC(=O)N=C13
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc2c(cc1O)N(C3=NC(=O)NC(=O)C3=C2)C[C@@H]([C@@H]([C@@H](CO)O)O)O

IUPAC InChI

InChI=1S/C16H17N3O7/c20-6-12(23)13(24)11(22)5-19-10-4-8(21)2-1-7(10)3-9-14(19)17-16(26)18-15(9)25/h1-4,11-13,20-24H,5-6H2,(H,18,25,26)/t11-,12+,13-/m0/s1

IUPAC InChI key

AUEILLWDYUBWCM-XQQFMLRXSA-N
FO1

wwPDB Information

Atom count

43 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-02-01

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned