Chemical Components in the PDB

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VSC : Summary

Code

VSC

One-letter code

X

Molecule name

N-[N'-BENZYLOXYCARBONYL-PHENYLALANINYL]-3-AMINO-5-PHENYL-PENTANE-1-SULFONIC ACID PHENYL ESTER

Synonyms

WRR-204

Systematic names

ProgramVersionName
ACDLabs 12.01 phenyl (3S)-3-({N-[(benzyloxy)carbonyl]-L-phenylalanyl}amino)-5-phenylpentane-1-sulfonate
OpenEye OEToolkits 1.7.0 phenyl (3S)-5-phenyl-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentane-1-sulfonate

Formula

C34 H36 N2 O6 S

Formal charge

0

Molecular weight

600.724 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(Oc1ccccc1)CCC(NC(=O)C(NC(=O)OCc2ccccc2)Cc3ccccc3)CCc4ccccc4
SMILES CACTVS 3.370 O=C(N[CH](Cc1ccccc1)C(=O)N[CH](CCc2ccccc2)CC[S](=O)(=O)Oc3ccccc3)OCc4ccccc4
SMILES OpenEye OEToolkits 1.7.0 c1ccc(cc1)CCC(CCS(=O)(=O)Oc2ccccc2)NC(=O)C(Cc3ccccc3)NC(=O)OCc4ccccc4
Canonical SMILES CACTVS 3.370 O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCc2ccccc2)CC[S](=O)(=O)Oc3ccccc3)OCc4ccccc4
Canonical SMILES OpenEye OEToolkits 1.7.0 c1ccc(cc1)CC[C@@H](CCS(=O)(=O)Oc2ccccc2)NC(=O)[C@H](Cc3ccccc3)NC(=O)OCc4ccccc4

IUPAC InChI

InChI=1S/C34H36N2O6S/c37-33(32(25-28-15-7-2-8-16-28)36-34(38)41-26-29-17-9-3-10-18-29)35-30(22-21-27-13-5-1-6-14-27)23-24-43(39,40)42-31-19-11-4-12-20-31/h1-20,30,32H,21-26H2,(H,35,37)(H,36,38)/t30-,32-/m0/s1

IUPAC InChI key

SUGQHICXCRBQOI-CDZUIXILSA-N

Has sub-components

 PHQ , PHE , 2PS
VSC

wwPDB Information

Atom count

79 (43 without Hydrogen)

Polymer type

Bound ligand

Type description

peptide-like

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2000-05-03

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned