Chemical Components in the PDB

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4FY : Summary

Code

4FY

One-letter code

X

Molecule name

4-(MORPHOLIN-4-YLCARBONYL)-2-PHENYL-1H-IMIDAZOLE-5-CARBOXYLIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 4-(morpholin-4-ylcarbonyl)-2-phenyl-1H-imidazole-5-carboxylic acid
OpenEye OEToolkits 1.6.1 5-morpholin-4-ylcarbonyl-2-phenyl-3H-imidazole-4-carboxylic acid

Formula

C15 H15 N3 O4

Formal charge

0

Molecular weight

301.297 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(c2nc(c1ccccc1)nc2C(=O)O)N3CCOCC3
SMILES CACTVS 3.352 OC(=O)c1[nH]c(nc1C(=O)N2CCOCC2)c3ccccc3
SMILES OpenEye OEToolkits 1.6.1 c1ccc(cc1)c2[nH]c(c(n2)C(=O)N3CCOCC3)C(=O)O
Canonical SMILES CACTVS 3.352 OC(=O)c1[nH]c(nc1C(=O)N2CCOCC2)c3ccccc3
Canonical SMILES OpenEye OEToolkits 1.6.1 c1ccc(cc1)c2[nH]c(c(n2)C(=O)N3CCOCC3)C(=O)O

IUPAC InChI

InChI=1S/C15H15N3O4/c19-14(18-6-8-22-9-7-18)11-12(15(20)21)17-13(16-11)10-4-2-1-3-5-10/h1-5H,6-9H2,(H,16,17)(H,20,21)

IUPAC InChI key

VLPLWGMKNLKROX-UHFFFAOYSA-N
4FY

wwPDB Information

Atom count

37 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-08-25

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned