Chemical Components in the PDB

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2FN : Summary

Code

2FN

One-letter code

X

Molecule name

N-(2-{[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methoxy}-6-[3-(beta-D-glucopyranosyloxy)propoxy]phenyl)-1-(propan-2-yl)piperidine-4-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(2-{[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methoxy}-6-[3-(beta-D-glucopyranosyloxy)propoxy]phenyl)-1-(propan-2-yl)piperidine-4-carboxamide
OpenEye OEToolkits 1.7.6 N-[2-[[5-(5-chloranylthiophen-2-yl)-1,2-oxazol-3-yl]methoxy]-6-[3-[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxypropoxy]phenyl]-1-propan-2-yl-piperidine-4-carboxamide

Formula

C32 H42 Cl N3 O10 S

Formal charge

0

Molecular weight

696.208 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc5sc(c1onc(c1)COc4cccc(OCCCOC2OC(CO)C(O)C(O)C2O)c4NC(=O)C3CCN(C(C)C)CC3)cc5
SMILES CACTVS 3.385 CC(C)N1CCC(CC1)C(=O)Nc2c(OCCCO[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O)cccc2OCc4cc(on4)c5sc(Cl)cc5
SMILES OpenEye OEToolkits 1.7.6 CC(C)N1CCC(CC1)C(=O)Nc2c(cccc2OCc3cc(on3)c4ccc(s4)Cl)OCCCOC5C(C(C(C(O5)CO)O)O)O
Canonical SMILES CACTVS 3.385 CC(C)N1CCC(CC1)C(=O)Nc2c(OCCCO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cccc2OCc4cc(on4)c5sc(Cl)cc5
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(C)N1CCC(CC1)C(=O)Nc2c(cccc2OCc3cc(on3)c4ccc(s4)Cl)OCCCO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O

IUPAC InChI

InChI=1S/C32H42ClN3O10S/c1-18(2)36-11-9-19(10-12-36)31(41)34-27-21(42-13-4-14-43-32-30(40)29(39)28(38)24(16-37)45-32)5-3-6-22(27)44-17-20-15-23(46-35-20)25-7-8-26(33)47-25/h3,5-8,15,18-19,24,28-30,32,37-40H,4,9-14,16-17H2,1-2H3,(H,34,41)/t24-,28-,29+,30-,32-/m1/s1

IUPAC InChI key

OSTBNMJDSAVEFJ-JFJWUYLVSA-N
2FN

wwPDB Information

Atom count

89 (47 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-10-09

Last modified at

2013-10-25

Status

Released

Obsoleted

Not Assigned