Chemical Components in the PDB

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4SQ : Summary

Code

4SQ

One-letter code

X

Molecule name

tetraglycine phosphinate

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{3-[(R)-[(glycylamino)methyl](hydroxy)phosphoryl]propanoyl}glycine
OpenEye OEToolkits 1.9.2 2-[3-[(2-azanylethanoylamino)methyl-oxidanyl-phosphoryl]propanoylamino]ethanoic acid

Formula

C8 H16 N3 O6 P

Formal charge

0

Molecular weight

281.203 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(O)(CNC(CCP(CNC(CN)=O)(O)=O)=O)=O
SMILES CACTVS 3.385 NCC(=O)NC[P](O)(=O)CCC(=O)NCC(O)=O
SMILES OpenEye OEToolkits 1.9.2 C(CP(=O)(CNC(=O)CN)O)C(=O)NCC(=O)O
Canonical SMILES CACTVS 3.385 NCC(=O)NC[P](O)(=O)CCC(=O)NCC(O)=O
Canonical SMILES OpenEye OEToolkits 1.9.2 C(CP(=O)(CNC(=O)CN)O)C(=O)NCC(=O)O

IUPAC InChI

InChI=1S/C8H16N3O6P/c9-3-7(13)11-5-18(16,17)2-1-6(12)10-4-8(14)15/h1-5,9H2,(H,10,12)(H,11,13)(H,14,15)(H,16,17)

IUPAC InChI key

UENGEQFXYOYUEI-UHFFFAOYSA-N
4SQ

wwPDB Information

Atom count

34 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-05-21

Last modified at

2015-10-16

Status

Released

Obsoleted

Not Assigned