Chemical Components in the PDB

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FEX : Summary

Code

FEX

One-letter code

X

Molecule name

METHYL 3-{3-[(CYCLOHEXYLCARBONYL){[4'-(DIMETHYLAMINO)BIPHENYL-4-YL]METHYL}AMINO]PHENYL}ACRYLATE

Synonyms

FEXARAMINE

Systematic names

ProgramVersionName
ACDLabs 10.04 methyl 3-{3-[(cyclohexylcarbonyl){[4'-(dimethylamino)biphenyl-4-yl]methyl}amino]phenyl}propanoate
OpenEye OEToolkits 1.5.0 methyl 3-[3-[cyclohexylcarbonyl-[[4-(4-dimethylaminophenyl)phenyl]methyl]amino]phenyl]propanoate

Formula

C32 H38 N2 O3

Formal charge

0

Molecular weight

498.656 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(N(c1cccc(c1)CCC(=O)OC)Cc3ccc(c2ccc(N(C)C)cc2)cc3)C4CCCCC4
SMILES CACTVS 3.341 COC(=O)CCc1cccc(c1)N(Cc2ccc(cc2)c3ccc(cc3)N(C)C)C(=O)C4CCCCC4
SMILES OpenEye OEToolkits 1.5.0 CN(C)c1ccc(cc1)c2ccc(cc2)CN(c3cccc(c3)CCC(=O)OC)C(=O)C4CCCCC4
Canonical SMILES CACTVS 3.341 COC(=O)CCc1cccc(c1)N(Cc2ccc(cc2)c3ccc(cc3)N(C)C)C(=O)C4CCCCC4
Canonical SMILES OpenEye OEToolkits 1.5.0 CN(C)c1ccc(cc1)c2ccc(cc2)CN(c3cccc(c3)CCC(=O)OC)C(=O)C4CCCCC4

IUPAC InChI

InChI=1S/C32H38N2O3/c1-33(2)29-19-17-27(18-20-29)26-15-12-25(13-16-26)23-34(32(36)28-9-5-4-6-10-28)30-11-7-8-24(22-30)14-21-31(35)37-3/h7-8,11-13,15-20,22,28H,4-6,9-10,14,21,23H2,1-3H3

IUPAC InChI key

GXGGBYHHVMOCJL-UHFFFAOYSA-N
FEX

wwPDB Information

Atom count

75 (37 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-03-20

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned