Chemical Components in the PDB

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TPX : Summary

Code

TPX

One-letter code

X

Molecule name

(2S,3S)-3-FORMYL-2-({[(4-METHYLPHENYL)SULFONYL]AMINO}METHYL)PENTANOIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 (2S,3S)-3-formyl-2-({[(4-methylphenyl)sulfonyl]amino}methyl)pentanoic acid
OpenEye OEToolkits 1.5.0 (2S,3S)-3-methanoyl-2-[[(4-methylphenyl)sulfonylamino]methyl]pentanoic acid

Formula

C14 H19 N O5 S

Formal charge

0

Molecular weight

313.369 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=S(=O)(c1ccc(cc1)C)NCC(C(=O)O)C(C=O)CC
SMILES CACTVS 3.341 CC[CH](C=O)[CH](CN[S](=O)(=O)c1ccc(C)cc1)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 CCC(C=O)C(CNS(=O)(=O)c1ccc(cc1)C)C(=O)O
Canonical SMILES CACTVS 3.341 CC[C@H](C=O)[C@@H](CN[S](=O)(=O)c1ccc(C)cc1)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CC[C@H](C=O)[C@@H](CNS(=O)(=O)c1ccc(cc1)C)C(=O)O

IUPAC InChI

InChI=1S/C14H19NO5S/c1-3-11(9-16)13(14(17)18)8-15-21(19,20)12-6-4-10(2)5-7-12/h4-7,9,11,13,15H,3,8H2,1-2H3,(H,17,18)/t11-,13-/m1/s1

IUPAC InChI key

IDDWUPNJUMHKFQ-DGCLKSJQSA-N
TPX

wwPDB Information

Atom count

40 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned