Chemical Components in the PDB

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J35 : Summary

Code

J35

One-letter code

X

Molecule name

(2S)-2-[4-methoxy-3-({[4-(trifluoromethyl)benzoyl]amino}methyl)benzyl]pentanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-2-[4-methoxy-3-({[4-(trifluoromethyl)benzoyl]amino}methyl)benzyl]pentanoic acid
OpenEye OEToolkits 1.7.6 (2S)-2-[[4-methoxy-3-[[[4-(trifluoromethyl)phenyl]carbonylamino]methyl]phenyl]methyl]pentanoic acid

Formula

C22 H24 F3 N O4

Formal charge

0

Molecular weight

423.425 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 FC(F)(F)c1ccc(cc1)C(=O)NCc2cc(ccc2OC)CC(C(=O)O)CCC
SMILES CACTVS 3.370 CCC[CH](Cc1ccc(OC)c(CNC(=O)c2ccc(cc2)C(F)(F)F)c1)C(O)=O
SMILES OpenEye OEToolkits 1.7.6 CCCC(Cc1ccc(c(c1)CNC(=O)c2ccc(cc2)C(F)(F)F)OC)C(=O)O
Canonical SMILES CACTVS 3.370 CCC[C@@H](Cc1ccc(OC)c(CNC(=O)c2ccc(cc2)C(F)(F)F)c1)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 CCC[C@@H](Cc1ccc(c(c1)CNC(=O)c2ccc(cc2)C(F)(F)F)OC)C(=O)O

IUPAC InChI

InChI=1S/C22H24F3NO4/c1-3-4-16(21(28)29)11-14-5-10-19(30-2)17(12-14)13-26-20(27)15-6-8-18(9-7-15)22(23,24)25/h5-10,12,16H,3-4,11,13H2,1-2H3,(H,26,27)(H,28,29)/t16-/m0/s1

IUPAC InChI key

BEXZWJKLLDXOCX-INIZCTEOSA-N
J35

wwPDB Information

Atom count

54 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-07-24

Last modified at

2012-08-24

Status

Released

Obsoleted

Not Assigned