Chemical Components in the PDB

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W8T : Summary

Code

W8T

One-letter code

X

Molecule name

(2R,3S)-2-(phenoxymethyl)-1-phenylpyrrolidine-3-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R,3S)-2-(phenoxymethyl)-1-phenylpyrrolidine-3-carboxylic acid
OpenEye OEToolkits 2.0.7 (2~{R},3~{S})-2-(phenoxymethyl)-1-phenyl-pyrrolidine-3-carboxylic acid

Formula

C18 H19 N O3

Formal charge

0

Molecular weight

297.348 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C1CCN(c2ccccc2)C1COc1ccccc1
SMILES CACTVS 3.385 OC(=O)[CH]1CCN([CH]1COc2ccccc2)c3ccccc3
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)N2CCC(C2COc3ccccc3)C(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)[C@H]1CCN([C@H]1COc2ccccc2)c3ccccc3
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)N2CC[C@@H]([C@@H]2COc3ccccc3)C(=O)O

IUPAC InChI

InChI=1S/C18H19NO3/c20-18(21)16-11-12-19(14-7-3-1-4-8-14)17(16)13-22-15-9-5-2-6-10-15/h1-10,16-17H,11-13H2,(H,20,21)/t16-,17-/m0/s1

IUPAC InChI key

ZUZAMWXPEJPXLO-IRXDYDNUSA-N
W8T

wwPDB Information

Atom count

41 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-05-09

Last modified at

2023-06-09

Status

Released

Obsoleted

Not Assigned