Chemical Components in the PDB

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O1X : Summary

Code

O1X

One-letter code

X

Molecule name

(2S)-2-(difluoromethoxy)-N-(4-methylpyridin-3-yl)propanamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-2-(difluoromethoxy)-N-(4-methylpyridin-3-yl)propanamide
OpenEye OEToolkits 2.0.7 (2~{S})-2-[bis(fluoranyl)methoxy]-~{N}-(4-methylpyridin-3-yl)propanamide

Formula

C10 H12 F2 N2 O2

Formal charge

0

Molecular weight

230.211 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(Nc1cnccc1C)C(C)OC(F)F
SMILES CACTVS 3.385 C[CH](OC(F)F)C(=O)Nc1cnccc1C
SMILES OpenEye OEToolkits 2.0.7 Cc1ccncc1NC(=O)C(C)OC(F)F
Canonical SMILES CACTVS 3.385 C[C@H](OC(F)F)C(=O)Nc1cnccc1C
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1ccncc1NC(=O)[C@H](C)OC(F)F

IUPAC InChI

InChI=1S/C10H12F2N2O2/c1-6-3-4-13-5-8(6)14-9(15)7(2)16-10(11)12/h3-5,7,10H,1-2H3,(H,14,15)/t7-/m0/s1

IUPAC InChI key

XVSORZZOZIKMAO-ZETCQYMHSA-N
O1X

wwPDB Information

Atom count

28 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-08-16

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned