Chemical Components in the PDB

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0YX : Summary

Code

0YX

One-letter code

X

Molecule name

(5-bromo-2-{[3-(octyloxy)benzyl]oxy}phenyl)phosphonic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (5-bromo-2-{[3-(octyloxy)benzyl]oxy}phenyl)phosphonic acid
OpenEye OEToolkits 1.7.6 [5-bromanyl-2-[(3-octoxyphenyl)methoxy]phenyl]phosphonic acid

Formula

C21 H28 Br O5 P

Formal charge

0

Molecular weight

471.322 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Brc2cc(c(OCc1cccc(OCCCCCCCC)c1)cc2)P(=O)(O)O
SMILES CACTVS 3.370 CCCCCCCCOc1cccc(COc2ccc(Br)cc2[P](O)(O)=O)c1
SMILES OpenEye OEToolkits 1.7.6 CCCCCCCCOc1cccc(c1)COc2ccc(cc2P(=O)(O)O)Br
Canonical SMILES CACTVS 3.370 CCCCCCCCOc1cccc(COc2ccc(Br)cc2[P](O)(O)=O)c1
Canonical SMILES OpenEye OEToolkits 1.7.6 CCCCCCCCOc1cccc(c1)COc2ccc(cc2P(=O)(O)O)Br

IUPAC InChI

InChI=1S/C21H28BrO5P/c1-2-3-4-5-6-7-13-26-19-10-8-9-17(14-19)16-27-20-12-11-18(22)15-21(20)28(23,24)25/h8-12,14-15H,2-7,13,16H2,1H3,(H2,23,24,25)

IUPAC InChI key

XTZIHTNEICPHNT-UHFFFAOYSA-N
0YX

wwPDB Information

Atom count

56 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-09-18

Last modified at

2012-12-14

Status

Released

Obsoleted

Not Assigned