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25P : Summary

Code

25P

One-letter code

X

Molecule name

4-[(2S)-2-{[4-(4-chlorophenoxy)phenoxy]methyl}pyrrolidin-1-yl]butanoate

Systematic names

ProgramVersionName
ACDLabs 10.04 4-[(2S)-2-{[4-(4-chlorophenoxy)phenoxy]methyl}pyrrolidin-1-yl]butanoate
OpenEye OEToolkits 1.5.0 4-[(1R,2S)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]butanoate

Formula

C21 H23 Cl N O4

Formal charge

-1

Molecular weight

388.865 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Clc3ccc(Oc2ccc(OCC1N(CCCC([O-])=O)CCC1)cc2)cc3
SMILES CACTVS 3.341 [O-]C(=O)CCCN1CCC[CH]1COc2ccc(Oc3ccc(Cl)cc3)cc2
SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1OCC2CCCN2CCCC(=O)[O-])Oc3ccc(cc3)Cl
Canonical SMILES CACTVS 3.341 [O-]C(=O)CCCN1CCC[C@H]1COc2ccc(Oc3ccc(Cl)cc3)cc2
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1OC[C@@H]2CCC[N@@]2CCCC(=O)[O-])Oc3ccc(cc3)Cl

IUPAC InChI

InChI=1S/C21H24ClNO4/c22-16-5-7-19(8-6-16)27-20-11-9-18(10-12-20)26-15-17-3-1-13-23(17)14-2-4-21(24)25/h5-12,17H,1-4,13-15H2,(H,24,25)/p-1/t17-/m0/s1

IUPAC InChI key

PVCTYSQBVIGZRU-KRWDZBQOSA-M
25P

wwPDB Information

Atom count

50 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-12-11

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned