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- ChemComp-TST: 4-METHYL-2-{[4-(TOLUENE-4-SULFONYL)-THIOMORPHOLINE-3-CARBONYL]-AM... -

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Basic information

EntryDatabase: PDB chemical components / ID: TST
NameName: 4-methyl-2-{[4-(toluene-4-sulfonyl)-thiomorpholine-3-carbonyl]-amino}-pentanoic acid
Synonyms: (3R)-4-(P-TOLUENESULFONYL)-1,4-THIAZANE-3-CARBOXYLIC ACID-L-LEUCINE

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Chemical information

Composition
Formula: C18H26N2O5S2 / Number of atoms: 53 / Formula weight: 414.539 / Formal charge: 0
Others

1j4i

Type: L-PEPTIDE LINKING / PDB classification: ATOMP / One letter code: X / Three letter code: TST / Model coordinates PDB-ID: 1J4I
History
Create componentOct 18, 2001
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 10.04O=S(=O)(N1C(C(=O)NC(C(=O)O)CC(C)C)CSCC1)c2ccc(cc2)C
CACTVS 3.341CC(C)C[CH](NC(=O)[CH]1CSCCN1[S](=O)(=O)c2ccc(C)cc2)C(O)=O
OpenEye OEToolkits 1.5.0Cc1ccc(cc1)S(=O)(=O)N2CCSCC2C(=O)NC(CC(C)C)C(=O)O

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SMILES CANONICAL

CACTVS 3.341CC(C)C[C@H](NC(=O)[C@@H]1CSCCN1[S](=O)(=O)c2ccc(C)cc2)C(O)=O
OpenEye OEToolkits 1.5.0Cc1ccc(cc1)S(=O)(=O)N2CCSC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)O

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InChI

InChI 1.03InChI=1S/C18H26N2O5S2/c1-12(2)10-15(18(22)23)19-17(21)16-11-26-9-8-20(16)27(24,25)14-6-4-13(3)5-7-14/h4-7,12,15-16H,8-11H2,1-3H3,(H,19,21)(H,22,23)/t15-,16-/m0/s1

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InChIKey

InChI 1.03GFEHACHKMVZGNQ-HOTGVXAUSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-({(3R)-4-[(4-methylphenyl)sulfonyl]thiomorpholin-3-yl}carbonyl)-L-leucine
OpenEye OEToolkits 1.5.0(2S)-4-methyl-2-[[(3R)-4-(4-methylphenyl)sulfonylthiomorpholin-3-yl]carbonylamino]pentanoic acid

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PDB entries

Showing all 1 items

PDB-1j4i:
crystal structure analysis of the FKBP12 complexed with 000308 small molecule

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