Chemical Components in the PDB

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TI1 : Summary

Code

TI1

One-letter code

X

Molecule name

[2(R,S)-2-SULFANYLHEPTANOYL]-PHE-ALA

Systematic names

ProgramVersionName
ACDLabs 10.04 N-[(2S)-2-sulfanylheptanoyl]-L-phenylalanyl-L-alanine
OpenEye OEToolkits 1.5.0 (2S)-2-[[(2S)-3-phenyl-2-[[(2S)-2-sulfanylheptanoyl]amino]propanoyl]amino]propanoic acid

Formula

C19 H28 N2 O4 S

Formal charge

0

Molecular weight

380.502 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(NC(=O)C(NC(=O)C(S)CCCCC)Cc1ccccc1)C
SMILES CACTVS 3.341 CCCCC[CH](S)C(=O)N[CH](Cc1ccccc1)C(=O)N[CH](C)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 CCCCCC(C(=O)NC(Cc1ccccc1)C(=O)NC(C)C(=O)O)S
Canonical SMILES CACTVS 3.341 CCCCC[C@H](S)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CCCCC[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O)S

IUPAC InChI

InChI=1S/C19H28N2O4S/c1-3-4-6-11-16(26)18(23)21-15(12-14-9-7-5-8-10-14)17(22)20-13(2)19(24)25/h5,7-10,13,15-16,26H,3-4,6,11-12H2,1-2H3,(H,20,22)(H,21,23)(H,24,25)/t13-,15-,16-/m0/s1

IUPAC InChI key

GOIYKVXXGCPHQU-BPUTZDHNSA-N
TI1

wwPDB Information

Atom count

54 (26 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