Chemical Components in the PDB

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2F1 : Summary

Code

2F1

One-letter code

X

Molecule name

1-(4-bromophenyl)-3-{2-[3-(prop-1-en-2-yl)phenyl]propan-2-yl}urea

Systematic names

ProgramVersionName
ACDLabs 12.01 1-(4-bromophenyl)-3-{2-[3-(prop-1-en-2-yl)phenyl]propan-2-yl}urea
OpenEye OEToolkits 1.7.6 1-(4-bromophenyl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea

Formula

C19 H21 Br N2 O

Formal charge

0

Molecular weight

373.287 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Brc2ccc(NC(=O)NC(c1cccc(/C(=C)C)c1)(C)C)cc2
SMILES CACTVS 3.385 CC(=C)c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(Br)cc2
SMILES OpenEye OEToolkits 1.7.6 CC(=C)c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(cc2)Br
Canonical SMILES CACTVS 3.385 CC(=C)c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(Br)cc2
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(=C)c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(cc2)Br

IUPAC InChI

InChI=1S/C19H21BrN2O/c1-13(2)14-6-5-7-15(12-14)19(3,4)22-18(23)21-17-10-8-16(20)9-11-17/h5-12H,1H2,2-4H3,(H2,21,22,23)

IUPAC InChI key

UILINQCNOUGMOK-UHFFFAOYSA-N
2F1

wwPDB Information

Atom count

44 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-10-03

Last modified at

2013-12-27

Status

Released

Obsoleted

Not Assigned