Chemical Components in the PDB

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605 : Summary

Code

605

One-letter code

X

Molecule name

4'-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]biphenyl-3-carboxamide

Systematic names

ProgramVersionName
ACDLabs 10.04 4'-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]biphenyl-3-carboxamide
OpenEye OEToolkits 1.5.0 3-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]phenyl]benzamide

Formula

C21 H18 F2 N2 O

Formal charge

0

Molecular weight

352.377 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Fc1ccc(F)cc1CC(c3ccc(c2cc(C(=O)N)ccc2)cc3)N
SMILES CACTVS 3.341 N[CH](Cc1cc(F)ccc1F)c2ccc(cc2)c3cccc(c3)C(N)=O
SMILES OpenEye OEToolkits 1.5.0 c1cc(cc(c1)C(=O)N)c2ccc(cc2)C(Cc3cc(ccc3F)F)N
Canonical SMILES CACTVS 3.341 N[C@H](Cc1cc(F)ccc1F)c2ccc(cc2)c3cccc(c3)C(N)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(cc(c1)C(=O)N)c2ccc(cc2)[C@@H](Cc3cc(ccc3F)F)N

IUPAC InChI

InChI=1S/C21H18F2N2O/c22-18-8-9-19(23)17(11-18)12-20(24)14-6-4-13(5-7-14)15-2-1-3-16(10-15)21(25)26/h1-11,20H,12,24H2,(H2,25,26)/t20-/m1/s1

IUPAC InChI key

JYKFWUXBFJJDTP-HXUWFJFHSA-N
605

wwPDB Information

Atom count

44 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-05-16

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned