Chemical Components in the PDB

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J4S : Summary

Code

J4S

One-letter code

X

Molecule name

(2R)-2-[(cyclopropylacetyl)amino]-N-hydroxy-2-(3',4',5'-trifluoro[1,1'-biphenyl]-4-yl)acetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R)-2-[(cyclopropylacetyl)amino]-N-hydroxy-2-(3',4',5'-trifluoro[1,1'-biphenyl]-4-yl)acetamide
OpenEye OEToolkits 2.0.6 (2~{R})-2-(2-cyclopropylethanoylamino)-~{N}-oxidanyl-2-[4-[3,4,5-tris(fluoranyl)phenyl]phenyl]ethanamide

Formula

C19 H17 F3 N2 O3

Formal charge

0

Molecular weight

378.345 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N(C(C(=O)NO)c1ccc(cc1)c2cc(c(c(c2)F)F)F)C(CC3CC3)=O
SMILES CACTVS 3.385 ONC(=O)[CH](NC(=O)CC1CC1)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)CC3CC3
Canonical SMILES CACTVS 3.385 ONC(=O)[C@H](NC(=O)CC1CC1)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)CC3CC3

IUPAC InChI

InChI=1S/C19H17F3N2O3/c20-14-8-13(9-15(21)17(14)22)11-3-5-12(6-4-11)18(19(26)24-27)23-16(25)7-10-1-2-10/h3-6,8-10,18,27H,1-2,7H2,(H,23,25)(H,24,26)/t18-/m1/s1

IUPAC InChI key

NTFRXTZRHZAHBL-GOSISDBHSA-N
J4S

wwPDB Information

Atom count

44 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-08-13

Last modified at

2018-12-21

Status

Released

Obsoleted

Not Assigned