Chemical Components in the PDB

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VMB : Summary

Code

VMB

One-letter code

X

Molecule name

N-{(1S)-2-(dimethylamino)-2-oxo-1-[3-(trifluoromethyl)phenyl]ethyl}-4'-(trifluoromethyl)[1,1'-biphenyl]-2-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{(1S)-2-(dimethylamino)-2-oxo-1-[3-(trifluoromethyl)phenyl]ethyl}-4'-(trifluoromethyl)[1,1'-biphenyl]-2-carboxamide
OpenEye OEToolkits 2.0.7 ~{N}-[(1~{S})-2-(dimethylamino)-2-oxidanylidene-1-[3-(trifluoromethyl)phenyl]ethyl]-2-[4-(trifluoromethyl)phenyl]benzamide

Formula

C25 H20 F6 N2 O2

Formal charge

0

Molecular weight

494.429 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NC(c1cccc(c1)C(F)(F)F)C(=O)N(C)C)c1ccccc1c1ccc(cc1)C(F)(F)F
SMILES CACTVS 3.385 CN(C)C(=O)[CH](NC(=O)c1ccccc1c2ccc(cc2)C(F)(F)F)c3cccc(c3)C(F)(F)F
SMILES OpenEye OEToolkits 2.0.7 CN(C)C(=O)C(c1cccc(c1)C(F)(F)F)NC(=O)c2ccccc2c3ccc(cc3)C(F)(F)F
Canonical SMILES CACTVS 3.385 CN(C)C(=O)[C@@H](NC(=O)c1ccccc1c2ccc(cc2)C(F)(F)F)c3cccc(c3)C(F)(F)F
Canonical SMILES OpenEye OEToolkits 2.0.7 CN(C)C(=O)[C@H](c1cccc(c1)C(F)(F)F)NC(=O)c2ccccc2c3ccc(cc3)C(F)(F)F

IUPAC InChI

InChI=1S/C25H20F6N2O2/c1-33(2)23(35)21(16-6-5-7-18(14-16)25(29,30)31)32-22(34)20-9-4-3-8-19(20)15-10-12-17(13-11-15)24(26,27)28/h3-14,21H,1-2H3,(H,32,34)/t21-/m0/s1

IUPAC InChI key

XHKLRVAMXWYKMX-NRFANRHFSA-N
VMB

wwPDB Information

Atom count

55 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-09-02

Last modified at

2023-04-28

Status

Released

Obsoleted

Not Assigned