Chemical Components in the PDB

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BWS : Summary

Code

BWS

One-letter code

X

Molecule name

L-gamma-glutamyl-L-alanylglycine

Systematic names

ProgramVersionName
ACDLabs 12.01 L-gamma-glutamyl-L-alanylglycine
OpenEye OEToolkits 2.0.6 (2~{S})-2-azanyl-5-[[(2~{S})-1-(2-hydroxy-2-oxoethylamino)-1-oxidanylidene-propan-2-yl]amino]-5-oxidanylidene-pentanoic acid

Formula

C10 H17 N3 O6

Formal charge

0

Molecular weight

275.258 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 NC(CCC(=O)NC(C(NCC(=O)O)=O)C)C(=O)O
SMILES CACTVS 3.385 C[CH](NC(=O)CC[CH](N)C(O)=O)C(=O)NCC(O)=O
SMILES OpenEye OEToolkits 2.0.6 CC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N
Canonical SMILES CACTVS 3.385 C[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N

IUPAC InChI

InChI=1S/C10H17N3O6/c1-5(9(17)12-4-8(15)16)13-7(14)3-2-6(11)10(18)19/h5-6H,2-4,11H2,1H3,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1

IUPAC InChI key

RPVCUZZJCXVVDW-WDSKDSINSA-N
BWS

wwPDB Information

Atom count

36 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-08-31

Last modified at

2018-09-07

Status

Released

Obsoleted

Not Assigned