Chemical Components in the PDB

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PEM : Summary

Code

PEM

One-letter code

X

Molecule name

2-[P-[2-P-CHLOROBENZAMIDO)ETHYL]PHENOXY]-2-METHYLPROPIONIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 2-[4-(2-{[(4-chlorophenyl)carbonyl]amino}ethyl)phenoxy]-2-methylpropanoic acid
OpenEye OEToolkits 1.5.0 2-[4-[2-[(4-chlorophenyl)carbonylamino]ethyl]phenoxy]-2-methyl-propanoic acid

Formula

C19 H20 Cl N O4

Formal charge

0

Molecular weight

361.819 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(c1ccc(Cl)cc1)NCCc2ccc(OC(C(=O)O)(C)C)cc2
SMILES CACTVS 3.341 CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 CC(C)(C(=O)O)Oc1ccc(cc1)CCNC(=O)c2ccc(cc2)Cl
Canonical SMILES CACTVS 3.341 CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(C)(C(=O)O)Oc1ccc(cc1)CCNC(=O)c2ccc(cc2)Cl

IUPAC InChI

InChI=1S/C19H20ClNO4/c1-19(2,18(23)24)25-16-9-3-13(4-10-16)11-12-21-17(22)14-5-7-15(20)8-6-14/h3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24)

IUPAC InChI key

IIBYAHWJQTYFKB-UHFFFAOYSA-N
PEM

wwPDB Information

Atom count

45 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2002-05-24

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned