Chemical Components in the PDB

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DCB : Summary

Code

DCB

One-letter code

X

Molecule name

2,4-DINITROPHENYL-2-DEOXY-2-FLUORO-BETA-D-CELLOBIOSIDE

Synonyms

2',4'-DINITROPHENYL-2DEOXY-2-FLURO-B-D-CELLOBIOSIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 2,4-dinitrophenyl 2-deoxy-2-fluoro-4-O-beta-D-glucopyranosyl-beta-D-glucopyranoside
OpenEye OEToolkits 1.5.0 (2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6S)-6-(2,4-dinitrophenoxy)-5-fluoro-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Formula

C18 H23 F N2 O14

Formal charge

0

Molecular weight

510.379 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 [O-][N+](=O)c3ccc(OC2OC(C(OC1OC(C(O)C(O)C1O)CO)C(O)C2F)CO)c([N+]([O-])=O)c3
SMILES CACTVS 3.341 OC[CH]1O[CH](O[CH]2[CH](O)[CH](F)[CH](O[CH]2CO)Oc3ccc(cc3[N+]([O-])=O)[N+]([O-])=O)[CH](O)[CH](O)[CH]1O
SMILES OpenEye OEToolkits 1.5.0 c1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)O)O)O)F
Canonical SMILES CACTVS 3.341 OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](F)[C@@H](O[C@@H]2CO)Oc3ccc(cc3[N+]([O-])=O)[N+]([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)F

IUPAC InChI

InChI=1S/C18H23FN2O14/c19-11-13(25)16(35-18-15(27)14(26)12(24)9(4-22)33-18)10(5-23)34-17(11)32-8-2-1-6(20(28)29)3-7(8)21(30)31/h1-3,9-18,22-27H,4-5H2/t9-,10-,11-,12-,13-,14+,15-,16-,17-,18+/m1/s1

IUPAC InChI key

WFVCNOHOODVBQK-IUBYCILNSA-N
DCB

wwPDB Information

Atom count

58 (35 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

2021-03-13

Status

Released

Obsoleted

Not Assigned