Chemical Components in the PDB

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BR3 : Summary

Code

BR3

One-letter code

X

Molecule name

(6-METHYL-3,4-DIHYDRO-2H-CHROMEN-2-YL)METHYLPHOSPHINATE

Systematic names

ProgramVersionName
ACDLabs 10.04 {[(2S)-6-methyl-3,4-dihydro-2H-chromen-2-yl]methyl}phosphinate
OpenEye OEToolkits 1.5.0 [(2S)-6-methylchroman-2-yl]methylphosphinate

Formula

C11 H14 O3 P

Formal charge

-1

Molecular weight

225.201 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 [O-]P(=O)CC2Oc1ccc(cc1CC2)C
SMILES CACTVS 3.341 Cc1ccc2O[CH](CCc2c1)C[PH]([O-])=O
SMILES OpenEye OEToolkits 1.5.0 Cc1ccc2c(c1)CCC(O2)CP(=O)[O-]
Canonical SMILES CACTVS 3.341 Cc1ccc2O[C@@H](CCc2c1)C[PH]([O-])=O
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1ccc2c(c1)CC[C@H](O2)C[P@H](=O)[O-]

IUPAC InChI

InChI=1S/C11H15O3P/c1-8-2-5-11-9(6-8)3-4-10(14-11)7-15(12)13/h2,5-6,10,15H,3-4,7H2,1H3,(H,12,13)/p-1/t10-/m0/s1

IUPAC InChI key

QTHZTDVLJRQOGF-JTQLQIEISA-M
BR3

wwPDB Information

Atom count

29 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-05-23

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned