Chemical Components in the PDB

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VS1 : Summary

Code

VS1

One-letter code

X

Molecule name

3-[[N-[MORPHOLIN-N-YL]-CARBONYL]-PHENYLALANINYL-AMINO]-5- PHENYL-PENTANE-1-SULFONYLBENZENE

Systematic names

ProgramVersionName
ACDLabs 10.04 Nalpha-(morpholin-4-ylcarbonyl)-N-{(1S)-3-phenyl-1-[2-(phenylsulfonyl)ethyl]propyl}-L-phenylalaninamide
OpenEye OEToolkits 1.5.0 N-[(2S)-1-oxo-3-phenyl-1-[[(3S)-1-phenyl-5-(phenylsulfonyl)pentan-3-yl]amino]propan-2-yl]morpholine-4-carboxamide

Formula

C31 H37 N3 O5 S

Formal charge

0

Molecular weight

563.708 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(NC(C(=O)NC(CCc1ccccc1)CCS(=O)(=O)c2ccccc2)Cc3ccccc3)N4CCOCC4
SMILES CACTVS 3.341 O=C(N[CH](CCc1ccccc1)CC[S](=O)(=O)c2ccccc2)[CH](Cc3ccccc3)NC(=O)N4CCOCC4
SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)CCC(CCS(=O)(=O)c2ccccc2)NC(=O)C(Cc3ccccc3)NC(=O)N4CCOCC4
Canonical SMILES CACTVS 3.341 O=C(N[C@@H](CCc1ccccc1)CC[S](=O)(=O)c2ccccc2)[C@H](Cc3ccccc3)NC(=O)N4CCOCC4
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)CC[C@@H](CCS(=O)(=O)c2ccccc2)NC(=O)[C@H](Cc3ccccc3)NC(=O)N4CCOCC4

IUPAC InChI

InChI=1S/C31H37N3O5S/c35-30(29(24-26-12-6-2-7-13-26)33-31(36)34-19-21-39-22-20-34)32-27(17-16-25-10-4-1-5-11-25)18-23-40(37,38)28-14-8-3-9-15-28/h1-15,27,29H,16-24H2,(H,32,35)(H,33,36)/t27-,29-/m0/s1

IUPAC InChI key

NNOXYPYTWAQTTO-YTMVLYRLSA-N
VS1

wwPDB Information

Atom count

77 (40 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2000-06-07

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned