Chemical Components in the PDB

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IHU : Summary

Code

IHU

One-letter code

X

Molecule name

N-(2-CHLORO-4-FLUOROBENZOYL)-N'-(5-HYDROXY-2-METHOXYPHENYL)UREA

Systematic names

ProgramVersionName
ACDLabs 10.04 2-chloro-4-fluoro-N-[(5-hydroxy-2-methoxyphenyl)carbamoyl]benzamide
OpenEye OEToolkits 1.5.0 2-chloro-4-fluoro-N-[(5-hydroxy-2-methoxy-phenyl)carbamoyl]benzamide

Formula

C15 H12 Cl F N2 O4

Formal charge

0

Molecular weight

338.718 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(c1ccc(F)cc1Cl)NC(=O)Nc2cc(O)ccc2OC
SMILES CACTVS 3.341 COc1ccc(O)cc1NC(=O)NC(=O)c2ccc(F)cc2Cl
SMILES OpenEye OEToolkits 1.5.0 COc1ccc(cc1NC(=O)NC(=O)c2ccc(cc2Cl)F)O
Canonical SMILES CACTVS 3.341 COc1ccc(O)cc1NC(=O)NC(=O)c2ccc(F)cc2Cl
Canonical SMILES OpenEye OEToolkits 1.5.0 COc1ccc(cc1NC(=O)NC(=O)c2ccc(cc2Cl)F)O

IUPAC InChI

InChI=1S/C15H12ClFN2O4/c1-23-13-5-3-9(20)7-12(13)18-15(22)19-14(21)10-4-2-8(17)6-11(10)16/h2-7,20H,1H3,(H2,18,19,21,22)

IUPAC InChI key

RFOBTYLRURSVJE-UHFFFAOYSA-N
IHU

wwPDB Information

Atom count

35 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-08-29

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned