Chemical Components in the PDB

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2BF : Summary

Code

2BF

One-letter code

X

Molecule name

ALPHA-BENZYL-AMINOBENZYL-PHOSPHONIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 [(R)-(benzylamino)(phenyl)methyl]phosphonic acid
OpenEye OEToolkits 1.5.0 [(R)-phenyl-(phenylmethylamino)methyl]phosphonic acid

Formula

C14 H16 N O3 P

Formal charge

0

Molecular weight

277.256 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=P(O)(O)C(NCc1ccccc1)c2ccccc2
SMILES CACTVS 3.341 O[P](O)(=O)[CH](NCc1ccccc1)c2ccccc2
SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)CNC(c2ccccc2)P(=O)(O)O
Canonical SMILES CACTVS 3.341 O[P](O)(=O)[C@@H](NCc1ccccc1)c2ccccc2
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)CN[C@@H](c2ccccc2)P(=O)(O)O

IUPAC InChI

InChI=1S/C14H16NO3P/c16-19(17,18)14(13-9-5-2-6-10-13)15-11-12-7-3-1-4-8-12/h1-10,14-15H,11H2,(H2,16,17,18)/t14-/m1/s1

IUPAC InChI key

SLMGIUOAZCYKPE-CQSZACIVSA-N
2BF

wwPDB Information

Atom count

35 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2002-12-10

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned