Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

TG2 : Summary

Code

TG2

One-letter code

X

Molecule name

4-(4-phenylphenyl)carbonyloxypyrrolidine-2-carboxylic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 4-(4-phenylphenyl)carbonyloxypyrrolidine-2-carboxylic acid

Formula

C18 H17 N O4

Formal charge

0

Molecular weight

311.332 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC(=O)[CH]1C[CH](CN1)OC(=O)c2ccc(cc2)c3ccccc3
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)c2ccc(cc2)C(=O)OC3CC(NC3)C(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)[C@H]1C[C@H](CN1)OC(=O)c2ccc(cc2)c3ccccc3
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)c2ccc(cc2)C(=O)OC3CC(NC3)C(=O)O

IUPAC InChI

InChI=1S/C18H17NO4/c20-17(21)16-10-15(11-19-16)23-18(22)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9,15-16,19H,10-11H2,(H,20,21)/t15-,16-/m1/s1

IUPAC InChI key

GCIZCIZLSHSWDS-HZPDHXFCSA-N
TG2

wwPDB Information

Atom count

40 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-12-22

Last modified at

2021-09-17

Status

Released

Obsoleted

Not Assigned