Chemical Components in the PDB

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2BY : Summary

Code

2BY

One-letter code

X

Molecule name

phaclofen

Synonyms

[(2R)-3-amino-2-(4-chlorophenyl)propyl]phosphonic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 [(2R)-3-amino-2-(4-chlorophenyl)propyl]phosphonic acid
OpenEye OEToolkits 1.7.6 [(2R)-3-azanyl-2-(4-chlorophenyl)propyl]phosphonic acid

Formula

C9 H13 Cl N O3 P

Formal charge

0

Molecular weight

249.631 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1ccc(cc1)C(CP(=O)(O)O)CN
SMILES CACTVS 3.385 NC[CH](C[P](O)(O)=O)c1ccc(Cl)cc1
SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1C(CN)CP(=O)(O)O)Cl
Canonical SMILES CACTVS 3.385 NC[C@H](C[P](O)(O)=O)c1ccc(Cl)cc1
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1[C@H](CN)CP(=O)(O)O)Cl

IUPAC InChI

InChI=1S/C9H13ClNO3P/c10-9-3-1-7(2-4-9)8(5-11)6-15(12,13)14/h1-4,8H,5-6,11H2,(H2,12,13,14)/t8-/m1/s1

IUPAC InChI key

VSGNGLJPOGUDON-MRVPVSSYSA-N
2BY

wwPDB Information

Atom count

28 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-09-19

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned