Chemical Components in the PDB

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SUB : Summary

Code

SUB

One-letter code

X

Molecule name

3-PHENYL-2-{[4-(TOLUENE-4-SULFONYL)-THIOMORPHOLINE-3-CARBONYL]-AMINO}-PROPIONIC ACID ETHYL ESTER

Synonyms

(3R)-4-(P-TOLUENESULFONYL)-1,4-THIAZANE-3-CARBOXYLIC ACID-L-PHENYLALANINE ETHYL ESTER

Systematic names

ProgramVersionName
ACDLabs 10.04 ethyl N-({(3R)-4-[(4-methylphenyl)sulfonyl]thiomorpholin-3-yl}carbonyl)-L-phenylalaninate
OpenEye OEToolkits 1.5.0 ethyl 2-[[(3R,4R)-4-(4-methylphenyl)sulfonylthiomorpholin-3-yl]carbonylamino]-3-phenyl-propanoate

Formula

C23 H28 N2 O5 S2

Formal charge

0

Molecular weight

476.609 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=S(=O)(N2C(C(=O)NC(C(=O)OCC)Cc1ccccc1)CSCC2)c3ccc(cc3)C
SMILES CACTVS 3.341 CCOC(=O)[CH](Cc1ccccc1)NC(=O)[CH]2CSCCN2[S](=O)(=O)c3ccc(C)cc3
SMILES OpenEye OEToolkits 1.5.0 CCOC(=O)C(Cc1ccccc1)NC(=O)C2CSCCN2S(=O)(=O)c3ccc(cc3)C
Canonical SMILES CACTVS 3.341 CCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]2CSCCN2[S](=O)(=O)c3ccc(C)cc3
Canonical SMILES OpenEye OEToolkits 1.5.0 CCOC(=O)C(Cc1ccccc1)NC(=O)[C@@H]2CSCC[N@]2S(=O)(=O)c3ccc(cc3)C

IUPAC InChI

InChI=1S/C23H28N2O5S2/c1-3-30-23(27)20(15-18-7-5-4-6-8-18)24-22(26)21-16-31-14-13-25(21)32(28,29)19-11-9-17(2)10-12-19/h4-12,20-21H,3,13-16H2,1-2H3,(H,24,26)/t20-,21-/m0/s1

IUPAC InChI key

NDDSSAGSYFVBTG-SFTDATJTSA-N
SUB

wwPDB Information

Atom count

60 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

L-PEPTIDE LINKING

Type code

ATOMP

Is modified

Yes

Standard parent

UNK

Defined at

2001-10-18

Last modified at

2021-03-13

Status

Released

Obsoleted

Not Assigned