Chemical Components in the PDB

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D3W : Summary

Code

D3W

One-letter code

X

Molecule name

(2~{R})-2-[(~{R})-(2-methoxyphenyl)-phenyl-methyl]pyrrolidine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (2~{R})-2-[(~{R})-(2-methoxyphenyl)-phenyl-methyl]pyrrolidine

Formula

C18 H21 N O

Formal charge

0

Molecular weight

267.365 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1ccccc1[CH]([CH]2CCCN2)c3ccccc3
SMILES OpenEye OEToolkits 2.0.6 COc1ccccc1C(c2ccccc2)C3CCCN3
Canonical SMILES CACTVS 3.385 COc1ccccc1[C@H]([C@H]2CCCN2)c3ccccc3
Canonical SMILES OpenEye OEToolkits 2.0.6 COc1ccccc1[C@@H](c2ccccc2)[C@H]3CCCN3

IUPAC InChI

InChI=1S/C18H21NO/c1-20-17-12-6-5-10-15(17)18(16-11-7-13-19-16)14-8-3-2-4-9-14/h2-6,8-10,12,16,18-19H,7,11,13H2,1H3/t16-,18-/m1/s1

IUPAC InChI key

XSMYZJLQYZPORS-SJLPKXTDSA-N
D3W

wwPDB Information

Atom count

41 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-12-18

Last modified at

2018-05-11

Status

Released

Obsoleted

Not Assigned