Chemical Components in the PDB

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BPX : Summary

Code

BPX

One-letter code

X

Molecule name

(2R)-4,4-dihydroxy-5-nitro-2-(phenylmethyl)pentanoic acid

Systematic names

ProgramVersionName
ACDLabs 10.04 (2R)-2-benzyl-4,4-dihydroxy-5-nitropentanoic acid
OpenEye OEToolkits 1.5.0 (2R)-4,4-dihydroxy-5-nitro-2-(phenylmethyl)pentanoic acid

Formula

C12 H15 N O6

Formal charge

0

Molecular weight

269.251 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 [O-][N+](=O)CC(O)(O)CC(C(=O)O)Cc1ccccc1
SMILES CACTVS 3.341 OC(=O)[CH](Cc1ccccc1)CC(O)(O)C[N+]([O-])=O
SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)CC(CC(C[N+](=O)[O-])(O)O)C(=O)O
Canonical SMILES CACTVS 3.341 OC(=O)[C@H](Cc1ccccc1)CC(O)(O)C[N+]([O-])=O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)C[C@H](CC(C[N+](=O)[O-])(O)O)C(=O)O

IUPAC InChI

InChI=1S/C12H15NO6/c14-11(15)10(6-9-4-2-1-3-5-9)7-12(16,17)8-13(18)19/h1-5,10,16-17H,6-8H2,(H,14,15)/t10-/m1/s1

IUPAC InChI key

CGGNZMVODZPHHK-SNVBAGLBSA-N
BPX

wwPDB Information

Atom count

34 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-01-22

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned