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VMW : Summary

Code

VMW

One-letter code

X

Molecule name

N-{(1S)-2-(dimethylamino)-1-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxoethyl}-4-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{(1S)-2-(dimethylamino)-1-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxoethyl}-4-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide
OpenEye OEToolkits 2.0.7 ~{N}-[(1~{S})-2-(dimethylamino)-1-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxidanylidene-ethyl]-4-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide

Formula

C25 H21 F6 N3 O2

Formal charge

0

Molecular weight

509.444 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NC(c1cc(C)cc(c1)C(F)(F)F)C(=O)N(C)C)c1cnccc1c1ccc(cc1)C(F)(F)F
SMILES CACTVS 3.385 CN(C)C(=O)[CH](NC(=O)c1cnccc1c2ccc(cc2)C(F)(F)F)c3cc(C)cc(c3)C(F)(F)F
SMILES OpenEye OEToolkits 2.0.7 Cc1cc(cc(c1)C(F)(F)F)C(C(=O)N(C)C)NC(=O)c2cnccc2c3ccc(cc3)C(F)(F)F
Canonical SMILES CACTVS 3.385 CN(C)C(=O)[C@@H](NC(=O)c1cnccc1c2ccc(cc2)C(F)(F)F)c3cc(C)cc(c3)C(F)(F)F
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1cc(cc(c1)C(F)(F)F)[C@@H](C(=O)N(C)C)NC(=O)c2cnccc2c3ccc(cc3)C(F)(F)F

IUPAC InChI

InChI=1S/C25H21F6N3O2/c1-14-10-16(12-18(11-14)25(29,30)31)21(23(36)34(2)3)33-22(35)20-13-32-9-8-19(20)15-4-6-17(7-5-15)24(26,27)28/h4-13,21H,1-3H3,(H,33,35)/t21-/m0/s1

IUPAC InChI key

KPDNRBOZALCFHR-NRFANRHFSA-N
VMW

wwPDB Information

Atom count

57 (36 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