Chemical Components in the PDB

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RBF : Summary

Code

RBF

One-letter code

X

Molecule name

RIBOFLAVIN

Synonyms

RIBOFLAVINE
VITAMIN B2

Systematic names

ProgramVersionName
ACDLabs 12.01 1-deoxy-1-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)-D-ribitol
OpenEye OEToolkits 1.7.6 7,8-dimethyl-10-[(2S,3S,4R)-2,3,4,5-tetrakis(oxidanyl)pentyl]benzo[g]pteridine-2,4-dione

Formula

C17 H20 N4 O6

Formal charge

0

Molecular weight

376.364 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N=2C(=O)NC(=O)C3=Nc1cc(C)c(C)cc1N(C=23)CC(O)C(O)C(O)CO
SMILES CACTVS 3.385 Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO)c2cc1C
SMILES OpenEye OEToolkits 1.7.6 Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(CO)O)O)O
Canonical SMILES CACTVS 3.385 Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO)O)O)O

IUPAC InChI

InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1

IUPAC InChI key

AUNGANRZJHBGPY-SCRDCRAPSA-N
RBF

wwPDB Information

Atom count

47 (27 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

2016-02-17

Status

Released

Obsoleted

Not Assigned