Chemical Components in the PDB

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1EA : Summary

Code

1EA

One-letter code

X

Molecule name

6-fluoro-2-[2-methyl-4-phenoxy-5-(propan-2-yl)phenyl]quinoline-4-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 6-fluoro-2-[2-methyl-4-phenoxy-5-(propan-2-yl)phenyl]quinoline-4-carboxylic acid
OpenEye OEToolkits 1.7.6 6-fluoranyl-2-(2-methyl-4-phenoxy-5-propan-2-yl-phenyl)quinoline-4-carboxylic acid

Formula

C26 H22 F N O3

Formal charge

0

Molecular weight

415.456 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)c1c4cc(F)ccc4nc(c1)c3cc(c(Oc2ccccc2)cc3C)C(C)C
SMILES CACTVS 3.370 CC(C)c1cc(c(C)cc1Oc2ccccc2)c3cc(C(O)=O)c4cc(F)ccc4n3
SMILES OpenEye OEToolkits 1.7.6 Cc1cc(c(cc1c2cc(c3cc(ccc3n2)F)C(=O)O)C(C)C)Oc4ccccc4
Canonical SMILES CACTVS 3.370 CC(C)c1cc(c(C)cc1Oc2ccccc2)c3cc(C(O)=O)c4cc(F)ccc4n3
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1cc(c(cc1c2cc(c3cc(ccc3n2)F)C(=O)O)C(C)C)Oc4ccccc4

IUPAC InChI

InChI=1S/C26H22FNO3/c1-15(2)19-13-20(16(3)11-25(19)31-18-7-5-4-6-8-18)24-14-22(26(29)30)21-12-17(27)9-10-23(21)28-24/h4-15H,1-3H3,(H,29,30)

IUPAC InChI key

KOLKCHJGWGJCTG-UHFFFAOYSA-N
1EA

wwPDB Information

Atom count

53 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-12-20

Last modified at

2013-08-16

Status

Released

Obsoleted

Not Assigned