Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

Y3A : Summary

Code

Y3A

One-letter code

X

Molecule name

N-[(benzyloxy)carbonyl]glycyl-N-[(2S,3R)-4-chloro-3-hydroxy-1-phenylbutan-2-yl]glycinamide

Synonyms

Z-Gly-Gly-Phe-Chloromethyl ketone (bound form)

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(benzyloxy)carbonyl]glycyl-N-[(2S,3R)-4-chloro-3-hydroxy-1-phenylbutan-2-yl]glycinamide
OpenEye OEToolkits 1.7.6 (phenylmethyl) N-[2-[[2-[[(2S,3R)-4-chloranyl-3-oxidanyl-1-phenyl-butan-2-yl]amino]-2-oxidanylidene-ethyl]amino]-2-oxidanylidene-ethyl]carbamate

Formula

C22 H26 Cl N3 O5

Formal charge

0

Molecular weight

447.912 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 ClCC(O)C(NC(=O)CNC(=O)CNC(=O)OCc1ccccc1)Cc2ccccc2
SMILES CACTVS 3.385 O[CH](CCl)[CH](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)OCc2ccccc2
SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)CC(C(CCl)O)NC(=O)CNC(=O)CNC(=O)OCc2ccccc2
Canonical SMILES CACTVS 3.385 O[C@@H](CCl)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)OCc2ccccc2
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)C[C@@H]([C@H](CCl)O)NC(=O)CNC(=O)CNC(=O)OCc2ccccc2

IUPAC InChI

InChI=1S/C22H26ClN3O5/c23-12-19(27)18(11-16-7-3-1-4-8-16)26-21(29)14-24-20(28)13-25-22(30)31-15-17-9-5-2-6-10-17/h1-10,18-19,27H,11-15H2,(H,24,28)(H,25,30)(H,26,29)/t18-,19-/m0/s1

IUPAC InChI key

WLEADEPGUSFGIL-OALUTQOASA-N

Has sub-components

 GLY , HPH , 0QE
Y3A

wwPDB Information

Atom count

57 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-01-28

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned