Chemical Components in the PDB

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7DY : Summary

Code

7DY

One-letter code

X

Molecule name

N-[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-methyl-2-{[5-(trifluoromethyl)pyridin-2-yl]oxy}propanamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-methyl-2-{[5-(trifluoromethyl)pyridin-2-yl]oxy}propanamide
OpenEye OEToolkits 2.0.6 ~{N}-[(2~{S},3~{S})-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-methyl-2-[5-(trifluoromethyl)pyridin-2-yl]oxy-propanamide

Formula

C27 H25 Cl F3 N3 O2

Formal charge

0

Molecular weight

515.955 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1cc(C(F)(F)F)cnc1OC(C)(C(NC(C)C(c2cc(C#N)ccc2)Cc3ccc(cc3)Cl)=O)C
SMILES CACTVS 3.385 C[CH](NC(=O)C(C)(C)Oc1ccc(cn1)C(F)(F)F)[CH](Cc2ccc(Cl)cc2)c3cccc(c3)C#N
SMILES OpenEye OEToolkits 2.0.6 CC(C(Cc1ccc(cc1)Cl)c2cccc(c2)C#N)NC(=O)C(C)(C)Oc3ccc(cn3)C(F)(F)F
Canonical SMILES CACTVS 3.385 C[C@H](NC(=O)C(C)(C)Oc1ccc(cn1)C(F)(F)F)[C@@H](Cc2ccc(Cl)cc2)c3cccc(c3)C#N
Canonical SMILES OpenEye OEToolkits 2.0.6 C[C@@H]([C@@H](Cc1ccc(cc1)Cl)c2cccc(c2)C#N)NC(=O)C(C)(C)Oc3ccc(cn3)C(F)(F)F

IUPAC InChI

InChI=1S/C27H25ClF3N3O2/c1-17(34-25(35)26(2,3)36-24-12-9-21(16-33-24)27(29,30)31)23(14-18-7-10-22(28)11-8-18)20-6-4-5-19(13-20)15-32/h4-13,16-17,23H,14H2,1-3H3,(H,34,35)/t17-,23+/m0/s1

IUPAC InChI key

QLYKJCMUNUWAGO-GAJHUEQPSA-N
7DY

wwPDB Information

Atom count

61 (36 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-10-12

Last modified at

2016-11-18

Status

Released

Obsoleted

Not Assigned