Chemical Components in the PDB

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S9V : Summary

Code

S9V

One-letter code

X

Molecule name

1-(4-chlorophenyl)-3-(2-methyl-1-oxidanyl-propan-2-yl)urea

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 1-(4-chlorophenyl)-3-(2-methyl-1-oxidanyl-propan-2-yl)urea

Formula

C11 H15 Cl N2 O2

Formal charge

0

Molecular weight

242.702 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(C)(CO)NC(=O)Nc1ccc(Cl)cc1
SMILES OpenEye OEToolkits 2.0.6 CC(C)(CO)NC(=O)Nc1ccc(cc1)Cl
Canonical SMILES CACTVS 3.385 CC(C)(CO)NC(=O)Nc1ccc(Cl)cc1
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(C)(CO)NC(=O)Nc1ccc(cc1)Cl

IUPAC InChI

InChI=1S/C11H15ClN2O2/c1-11(2,7-15)14-10(16)13-9-5-3-8(12)4-6-9/h3-6,15H,7H2,1-2H3,(H2,13,14,16)

IUPAC InChI key

DBHMCYWQGLNEQR-UHFFFAOYSA-N
S9V

wwPDB Information

Atom count

31 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-03-06

Last modified at

2020-04-17

Status

Released

Obsoleted

Not Assigned