Chemical Components in the PDB

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68P : Summary

Code

68P

One-letter code

X

Molecule name

(1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile

Systematic names

ProgramVersionName
ACDLabs 12.01 (1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile
OpenEye OEToolkits 2.0.4 (1~{S})-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3~{H}-2-benzofuran-5-carbonitrile

Formula

C20 H21 F N2 O

Formal charge

0

Molecular weight

324.392 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1(ccc(cc1)F)C3(OCc2c3ccc(C#N)c2)CCCN(C)C
SMILES CACTVS 3.385 CN(C)CCC[C]1(OCc2cc(ccc12)C#N)c3ccc(F)cc3
SMILES OpenEye OEToolkits 2.0.4 CN(C)CCCC1(c2ccc(cc2CO1)C#N)c3ccc(cc3)F
Canonical SMILES CACTVS 3.385 CN(C)CCC[C@]1(OCc2cc(ccc12)C#N)c3ccc(F)cc3
Canonical SMILES OpenEye OEToolkits 2.0.4 CN(C)CCC[C@@]1(c2ccc(cc2CO1)C#N)c3ccc(cc3)F

IUPAC InChI

InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3/t20-/m0/s1

IUPAC InChI key

WSEQXVZVJXJVFP-FQEVSTJZSA-N
68P

wwPDB Information

Atom count

45 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-02-17

Last modified at

2016-04-08

Status

Released

Obsoleted

Not Assigned