Chemical Components in the PDB

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BSU : Summary

Code

BSU

One-letter code

X

Molecule name

1,3-DIPHENYLUREA

Synonyms

DIPHENYLCARBAMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 1,3-diphenylurea
OpenEye OEToolkits 1.5.0 1,3-diphenylurea

Formula

C13 H12 N2 O

Formal charge

0

Molecular weight

212.247 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(Nc1ccccc1)Nc2ccccc2
SMILES CACTVS 3.341 O=C(Nc1ccccc1)Nc2ccccc2
SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)NC(=O)Nc2ccccc2
Canonical SMILES CACTVS 3.341 O=C(Nc1ccccc1)Nc2ccccc2
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)NC(=O)Nc2ccccc2

IUPAC InChI

InChI=1S/C13H12N2O/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1-10H,(H2,14,15,16)

IUPAC InChI key

GWEHVDNNLFDJLR-UHFFFAOYSA-N
BSU

wwPDB Information

Atom count

28 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2001-05-22

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned