Chemical Components in the PDB

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TI3 : Summary

Code

TI3

One-letter code

X

Molecule name

[(2S)-2-SULFANYL-3-PHENYLPROPANOYL]-GLY-(5-PHENYLPROLINE)

Synonyms

RB106

Systematic names

ProgramVersionName
ACDLabs 10.04 N-[(2S)-3-phenyl-2-sulfanylpropanoyl]glycyl-(5R)-5-phenyl-L-proline
OpenEye OEToolkits 1.5.0 (2S,5R)-5-phenyl-1-[2-[[(2S)-3-phenyl-2-sulfanyl-propanoyl]amino]ethanoyl]pyrrolidine-2-carboxylic acid

Formula

C22 H24 N2 O4 S

Formal charge

0

Molecular weight

412.502 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(N2C(C(=O)O)CCC2c1ccccc1)CNC(=O)C(S)Cc3ccccc3
SMILES CACTVS 3.341 OC(=O)[CH]1CC[CH](N1C(=O)CNC(=O)[CH](S)Cc2ccccc2)c3ccccc3
SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)CC(C(=O)NCC(=O)N2C(CCC2C(=O)O)c3ccccc3)S
Canonical SMILES CACTVS 3.341 OC(=O)[C@@H]1CC[C@@H](N1C(=O)CNC(=O)[C@@H](S)Cc2ccccc2)c3ccccc3
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)C[C@@H](C(=O)NCC(=O)N2[C@H](CC[C@H]2C(=O)O)c3ccccc3)S

IUPAC InChI

InChI=1S/C22H24N2O4S/c25-20(14-23-21(26)19(29)13-15-7-3-1-4-8-15)24-17(11-12-18(24)22(27)28)16-9-5-2-6-10-16/h1-10,17-19,29H,11-14H2,(H,23,26)(H,27,28)/t17-,18+,19+/m1/s1

IUPAC InChI key

ZWDQTNWLXALTOV-QYZOEREBSA-N
TI3

wwPDB Information

Atom count

53 (29 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