Chemical Components in the PDB

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BR1 : Summary

Code

BR1

One-letter code

X

Molecule name

(1S)-1-{5-[5-(bromomethyl)pyridin-2-yl]-1,3-oxazol-2-yl}-7-phenylheptan-1-ol

Systematic names

ProgramVersionName
ACDLabs 12.01 (1S)-1-{5-[5-(bromomethyl)pyridin-2-yl]-1,3-oxazol-2-yl}-7-phenylheptan-1-ol
OpenEye OEToolkits 1.7.6 (1S)-1-[5-[5-(bromomethyl)pyridin-2-yl]-1,3-oxazol-2-yl]-7-phenyl-heptan-1-ol

Formula

C22 H25 Br N2 O2

Formal charge

0

Molecular weight

429.35 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 BrCc1ccc(nc1)c2oc(nc2)C(O)CCCCCCc3ccccc3
SMILES CACTVS 3.370 O[CH](CCCCCCc1ccccc1)c2oc(cn2)c3ccc(CBr)cn3
SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)CCCCCCC(c2ncc(o2)c3ccc(cn3)CBr)O
Canonical SMILES CACTVS 3.370 O[C@@H](CCCCCCc1ccccc1)c2oc(cn2)c3ccc(CBr)cn3
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)CCCCCC[C@@H](c2ncc(o2)c3ccc(cn3)CBr)O

IUPAC InChI

InChI=1S/C22H25BrN2O2/c23-14-18-12-13-19(24-15-18)21-16-25-22(27-21)20(26)11-7-2-1-4-8-17-9-5-3-6-10-17/h3,5-6,9-10,12-13,15-16,20,26H,1-2,4,7-8,11,14H2/t20-/m0/s1

IUPAC InChI key

LMYCIAKTMGFSLZ-FQEVSTJZSA-N
BR1

wwPDB Information

Atom count

52 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-02-14

Last modified at

2024-09-27

Status

Released

Obsoleted

Not Assigned