Chemical Components in the PDB

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J2D : Summary

Code

J2D

One-letter code

X

Molecule name

N-[(1R)-2-(hydroxyamino)-2-oxo-1-(3',4',5'-trifluoro[1,1'-biphenyl]-4-yl)ethyl]oxane-4-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(1R)-2-(hydroxyamino)-2-oxo-1-(3',4',5'-trifluoro[1,1'-biphenyl]-4-yl)ethyl]oxane-4-carboxamide
OpenEye OEToolkits 2.0.6 ~{N}-[(1~{R})-2-(oxidanylamino)-2-oxidanylidene-1-[4-[3,4,5-tris(fluoranyl)phenyl]phenyl]ethyl]oxane-4-carboxamide

Formula

C20 H19 F3 N2 O4

Formal charge

0

Molecular weight

408.371 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C1COCCC1C(=O)NC(C(=O)NO)c2ccc(cc2)c3cc(F)c(c(c3)F)F
SMILES CACTVS 3.385 ONC(=O)[CH](NC(=O)C1CCOCC1)c2ccc(cc2)c3cc(F)c(F)c(F)c3
SMILES OpenEye OEToolkits 2.0.6 c1cc(ccc1c2cc(c(c(c2)F)F)F)C(C(=O)NO)NC(=O)C3CCOCC3
Canonical SMILES CACTVS 3.385 ONC(=O)[C@H](NC(=O)C1CCOCC1)c2ccc(cc2)c3cc(F)c(F)c(F)c3
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(ccc1c2cc(c(c(c2)F)F)F)[C@H](C(=O)NO)NC(=O)C3CCOCC3

IUPAC InChI

InChI=1S/C20H19F3N2O4/c21-15-9-14(10-16(22)17(15)23)11-1-3-12(4-2-11)18(20(27)25-28)24-19(26)13-5-7-29-8-6-13/h1-4,9-10,13,18,28H,5-8H2,(H,24,26)(H,25,27)/t18-/m1/s1

IUPAC InChI key

SOMYBVSBTBMMNM-GOSISDBHSA-N
J2D

wwPDB Information

Atom count

48 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-08-03

Last modified at

2018-12-21

Status

Released

Obsoleted

Not Assigned