Chemical Components in the PDB

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29X : Summary

Code

29X

One-letter code

X

Molecule name

5-{[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]methoxy}-1H-isoindol-1-one

Systematic names

ProgramVersionName
ACDLabs 12.01 5-{[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]methoxy}-1H-isoindol-1-one
OpenEye OEToolkits 1.7.6 5-[[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]methoxy]isoindol-1-one

Formula

C20 H19 F N2 O2

Formal charge

0

Molecular weight

338.375 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Fc1ccc(cc1)C4CCNCC4COc3cc2C=NC(=O)c2cc3
SMILES CACTVS 3.385 Fc1ccc(cc1)[CH]2CCNC[CH]2COc3ccc4C(=O)N=Cc4c3
SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1C2CCNCC2COc3ccc4c(c3)C=NC4=O)F
Canonical SMILES CACTVS 3.385 Fc1ccc(cc1)[C@@H]2CCNC[C@H]2COc3ccc4C(=O)N=Cc4c3
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1[C@@H]2CCNC[C@H]2COc3ccc4c(c3)C=NC4=O)F

IUPAC InChI

InChI=1S/C20H19FN2O2/c21-16-3-1-13(2-4-16)18-7-8-22-10-15(18)12-25-17-5-6-19-14(9-17)11-23-20(19)24/h1-6,9,11,15,18,22H,7-8,10,12H2/t15-,18-/m0/s1

IUPAC InChI key

SVALMNHLKNCREX-YJBOKZPZSA-N
29X

wwPDB Information

Atom count

44 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-09-16

Last modified at

2014-01-17

Status

Released

Obsoleted

Not Assigned