Chemical Components in the PDB

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BFU : Summary

Code

BFU

One-letter code

X

Molecule name

1-(5-BROMO-PYRIDIN-2-YL)-3-[2-(6-FLUORO-2-HYDROXY-3-PROPIONYL-PHENYL)-CYCLOPROPYL]-UREA

Synonyms

MSC204

Systematic names

ProgramVersionName
ACDLabs 10.04 1-(5-bromopyridin-2-yl)-3-[(1S,2S)-2-(6-fluoro-2-hydroxy-3-propanoylphenyl)cyclopropyl]urea
OpenEye OEToolkits 1.5.0 1-(5-bromopyridin-2-yl)-3-[(1S,2S)-2-(6-fluoro-2-hydroxy-3-propanoyl-phenyl)cyclopropyl]urea

Formula

C18 H17 Br F N3 O3

Formal charge

0

Molecular weight

422.248 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(Nc1ncc(Br)cc1)NC3CC3c2c(F)ccc(C(=O)CC)c2O
SMILES CACTVS 3.341 CCC(=O)c1ccc(F)c([CH]2C[CH]2NC(=O)Nc3ccc(Br)cn3)c1O
SMILES OpenEye OEToolkits 1.5.0 CCC(=O)c1ccc(c(c1O)C2CC2NC(=O)Nc3ccc(cn3)Br)F
Canonical SMILES CACTVS 3.341 CCC(=O)c1ccc(F)c([C@@H]2C[C@@H]2NC(=O)Nc3ccc(Br)cn3)c1O
Canonical SMILES OpenEye OEToolkits 1.5.0 CCC(=O)c1ccc(c(c1O)[C@@H]2C[C@@H]2NC(=O)Nc3ccc(cn3)Br)F

IUPAC InChI

InChI=1S/C18H17BrFN3O3/c1-2-14(24)10-4-5-12(20)16(17(10)25)11-7-13(11)22-18(26)23-15-6-3-9(19)8-21-15/h3-6,8,11,13,25H,2,7H2,1H3,(H2,21,22,23,26)/t11-,13+/m1/s1

IUPAC InChI key

VRAJWAGCJIXJHQ-YPMHNXCESA-N
BFU

wwPDB Information

Atom count

43 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2000-02-10

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned