Chemical Components in the PDB

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NPJ : Summary

Code

NPJ

One-letter code

X

Molecule name

4-NITROPHENYL 4-O-ALPHA-D-GLUCOPYRANOSYL-ALPHA-D-GALACTOPYRANOSIDE

Synonyms

P-NITROPHENYL MALTOSIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 4-nitrophenyl 4-O-alpha-D-glucopyranosyl-alpha-D-glucopyranoside
OpenEye OEToolkits 1.5.0 (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Formula

C18 H25 N O13

Formal charge

0

Molecular weight

463.39 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 [O-][N+](=O)c3ccc(OC2OC(C(OC1OC(CO)C(O)C(O)C1O)C(O)C2O)CO)cc3
SMILES CACTVS 3.341 OC[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](O[CH]2CO)Oc3ccc(cc3)[N+]([O-])=O)[CH](O)[CH](O)[CH]1O
SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1[N+](=O)[O-])OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)O)O)O)O
Canonical SMILES CACTVS 3.341 OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@@H]2CO)Oc3ccc(cc3)[N+]([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1[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)O

IUPAC InChI

InChI=1S/C18H25NO13/c20-5-9-11(22)12(23)14(25)18(30-9)32-16-10(6-21)31-17(15(26)13(16)24)29-8-3-1-7(2-4-8)19(27)28/h1-4,9-18,20-26H,5-6H2/t9-,10-,11-,12+,13-,14-,15-,16-,17+,18-/m1/s1

IUPAC InChI key

IAYJZWFYUSNIPN-LTHBGAKLSA-N
NPJ

wwPDB Information

Atom count

57 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-04-07

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned