Chemical Components in the PDB

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OIR : Summary

Code

OIR

One-letter code

X

Molecule name

N-(3-PHENYL-2-SULFANYLPROPANOYL)PHENYLALANYLALANINE

Systematic names

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

Formula

C21 H24 N2 O4 S

Formal charge

0

Molecular weight

400.491 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(NC(=O)C(NC(=O)C(S)Cc1ccccc1)Cc2ccccc2)C
SMILES CACTVS 3.341 C[CH](NC(=O)[CH](Cc1ccccc1)NC(=O)[CH](S)Cc2ccccc2)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 CC(C(=O)O)NC(=O)C(Cc1ccccc1)NC(=O)C(Cc2ccccc2)S
Canonical SMILES CACTVS 3.341 C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](S)Cc2ccccc2)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@@H](C(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc2ccccc2)S

IUPAC InChI

InChI=1S/C21H24N2O4S/c1-14(21(26)27)22-19(24)17(12-15-8-4-2-5-9-15)23-20(25)18(28)13-16-10-6-3-7-11-16/h2-11,14,17-18,28H,12-13H2,1H3,(H,22,24)(H,23,25)(H,26,27)/t14-,17-,18+/m0/s1

IUPAC InChI key

CNILVMARPONFBX-JCGIZDLHSA-N
OIR

wwPDB Information

Atom count

52 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-11-07

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned