Chemical Components in the PDB

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D4K : Summary

Code

D4K

One-letter code

X

Molecule name

(2~{R})-2-[(~{S})-(3-methoxyphenyl)-phenyl-methyl]pyrrolidine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (2~{R})-2-[(~{S})-(3-methoxyphenyl)-phenyl-methyl]pyrrolidine

Formula

C18 H21 N O

Formal charge

0

Molecular weight

267.365 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1cccc(c1)[CH]([CH]2CCCN2)c3ccccc3
SMILES OpenEye OEToolkits 2.0.6 COc1cccc(c1)C(c2ccccc2)C3CCCN3
Canonical SMILES CACTVS 3.385 COc1cccc(c1)[C@@H]([C@H]2CCCN2)c3ccccc3
Canonical SMILES OpenEye OEToolkits 2.0.6 COc1cccc(c1)[C@H](c2ccccc2)[C@H]3CCCN3

IUPAC InChI

InChI=1S/C18H21NO/c1-20-16-10-5-9-15(13-16)18(17-11-6-12-19-17)14-7-3-2-4-8-14/h2-5,7-10,13,17-19H,6,11-12H2,1H3/t17-,18+/m1/s1

IUPAC InChI key

JABPEOHMWOYYAX-MSOLQXFVSA-N
D4K

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

2017-12-20

Last modified at

2018-05-11

Status

Released

Obsoleted

Not Assigned