Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

DNB : Summary

Code

DNB

One-letter code

X

Molecule name

(2S,3S,4R,5R)-2-(3,4-diaminophenyl)-5-(hydroxymethyl)pyrrolidine-3,4-diol

Synonyms

Diaminophenyl iminoribitol

Systematic names

ProgramVersionName
ACDLabs 10.04 (2S,3S,4R,5R)-2-(3,4-diaminophenyl)-5-(hydroxymethyl)pyrrolidine-3,4-diol
OpenEye OEToolkits 1.5.0 (2S,3S,4R,5R)-2-(3,4-diaminophenyl)-5-(hydroxymethyl)pyrrolidine-3,4-diol

Formula

C11 H17 N3 O3

Formal charge

0

Molecular weight

239.271 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 OC2C(c1ccc(N)c(N)c1)NC(CO)C2O
SMILES CACTVS 3.341 Nc1ccc(cc1N)[CH]2N[CH](CO)[CH](O)[CH]2O
SMILES OpenEye OEToolkits 1.5.0 c1cc(c(cc1C2C(C(C(N2)CO)O)O)N)N
Canonical SMILES CACTVS 3.341 Nc1ccc(cc1N)[C@@H]2N[C@H](CO)[C@@H](O)[C@H]2O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(c(cc1[C@H]2[C@@H]([C@@H]([C@H](N2)CO)O)O)N)N

IUPAC InChI

InChI=1S/C11H17N3O3/c12-6-2-1-5(3-7(6)13)9-11(17)10(16)8(4-15)14-9/h1-3,8-11,14-17H,4,12-13H2/t8-,9+,10-,11+/m1/s1

IUPAC InChI key

YAYMFJWCRXEXGZ-YTWAJWBKSA-N
DNB

wwPDB Information

Atom count

34 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-02-12

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned