Chemical Components in the PDB

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1BP : Summary

Code

1BP

One-letter code

X

Molecule name

1-BROMOPROPANE-2-OL

Systematic names

ProgramVersionName
ACDLabs 10.04 (2R)-1-bromopropan-2-ol
OpenEye OEToolkits 1.5.0 (2R)-1-bromopropan-2-ol

Formula

C3 H7 Br O

Formal charge

0

Molecular weight

138.991 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 BrCC(O)C
SMILES CACTVS 3.341 C[CH](O)CBr
SMILES OpenEye OEToolkits 1.5.0 CC(CBr)O
Canonical SMILES CACTVS 3.341 C[C@@H](O)CBr
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@H](CBr)O

IUPAC InChI

InChI=1S/C3H7BrO/c1-3(5)2-4/h3,5H,2H2,1H3/t3-/m1/s1

IUPAC InChI key

WEGOLYBUWCMMMY-GSVOUGTGSA-N
1BP

wwPDB Information

Atom count

12 (5 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-08-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned