Chemical Components in the PDB

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1BD : Summary

Code

1BD

One-letter code

X

Molecule name

3-[({(1E)-[2-(trifluoromethyl)phenyl]methylidene}amino)oxy]propanoic acid

Systematic names

ProgramVersionName
ACDLabs 10.04 3-[({(1E)-[2-(trifluoromethyl)phenyl]methylidene}amino)oxy]propanoic acid
OpenEye OEToolkits 1.5.0 3-[[2-(trifluoromethyl)phenyl]methylideneamino]oxypropanoic acid

Formula

C11 H10 F3 N O3

Formal charge

0

Molecular weight

261.197 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 FC(F)(F)c1ccccc1\C=N\OCCC(=O)O
SMILES CACTVS 3.341 OC(=O)CCON=Cc1ccccc1C(F)(F)F
SMILES OpenEye OEToolkits 1.5.0 c1ccc(c(c1)C=NOCCC(=O)O)C(F)(F)F
Canonical SMILES CACTVS 3.341 OC(=O)CCO\N=C\c1ccccc1C(F)(F)F
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(c(c1)\C=N\OCCC(=O)O)C(F)(F)F

IUPAC InChI

InChI=1S/C11H10F3NO3/c12-11(13,14)9-4-2-1-3-8(9)7-15-18-6-5-10(16)17/h1-4,7H,5-6H2,(H,16,17)/b15-7+

IUPAC InChI key

NBNFAYOWJREHBN-VIZOYTHASA-N
1BD

wwPDB Information

Atom count

28 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-03-27

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned