Chemical Components in the PDB

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TKJ : Summary

Code

TKJ

One-letter code

X

Molecule name

4-{(3R)-3-[4-(benzyloxy)phenyl]-3-[(4-fluorophenyl)sulfonyl]pyrrolidine-1-carbonyl}-1lambda~6~-thiane-1,1-dione

Systematic names

ProgramVersionName
ACDLabs 12.01 4-{(3R)-3-[4-(benzyloxy)phenyl]-3-[(4-fluorophenyl)sulfonyl]pyrrolidine-1-carbonyl}-1lambda~6~-thiane-1,1-dione
OpenEye OEToolkits 2.0.7 [1,1-bis(oxidanylidene)thian-4-yl]-[(3~{R})-3-(4-fluorophenyl)sulfonyl-3-(4-phenylmethoxyphenyl)pyrrolidin-1-yl]methanone

Formula

C29 H30 F N O6 S2

Formal charge

0

Molecular weight

571.68 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C5(C(=O)N4CC(S(c1ccc(F)cc1)(=O)=O)(c3ccc(OCc2ccccc2)cc3)CC4)CCS(CC5)(=O)=O
SMILES CACTVS 3.385 Fc1ccc(cc1)[S](=O)(=O)[C]2(CCN(C2)C(=O)C3CC[S](=O)(=O)CC3)c4ccc(OCc5ccccc5)cc4
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)COc2ccc(cc2)C3(CCN(C3)C(=O)C4CCS(=O)(=O)CC4)S(=O)(=O)c5ccc(cc5)F
Canonical SMILES CACTVS 3.385 Fc1ccc(cc1)[S](=O)(=O)[C@]2(CCN(C2)C(=O)C3CC[S](=O)(=O)CC3)c4ccc(OCc5ccccc5)cc4
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)COc2ccc(cc2)[C@@]3(CCN(C3)C(=O)C4CCS(=O)(=O)CC4)S(=O)(=O)c5ccc(cc5)F

IUPAC InChI

InChI=1S/C29H30FNO6S2/c30-25-8-12-27(13-9-25)39(35,36)29(16-17-31(21-29)28(32)23-14-18-38(33,34)19-15-23)24-6-10-26(11-7-24)37-20-22-4-2-1-3-5-22/h1-13,23H,14-21H2/t29-/m0/s1

IUPAC InChI key

GHRPDEFVTTUXKB-LJAQVGFWSA-N
TKJ

wwPDB Information

Atom count

69 (39 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-03-24

Last modified at

2020-04-24

Status

Released

Obsoleted

Not Assigned