Chemical Components in the PDB

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J4P : Summary

Code

J4P

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C21 H21 F3 N2 O3

Formal charge

0

Molecular weight

406.398 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N(C(c1ccc(cc1)c2cc(c(c(c2)F)F)F)C(=O)NO)C(CC3CCCC3)=O
SMILES CACTVS 3.385 ONC(=O)[CH](NC(=O)CC1CCCC1)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)CC3CCCC3
Canonical SMILES CACTVS 3.385 ONC(=O)[C@H](NC(=O)CC1CCCC1)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)CC3CCCC3

IUPAC InChI

InChI=1S/C21H21F3N2O3/c22-16-10-15(11-17(23)19(16)24)13-5-7-14(8-6-13)20(21(28)26-29)25-18(27)9-12-3-1-2-4-12/h5-8,10-12,20,29H,1-4,9H2,(H,25,27)(H,26,28)/t20-/m1/s1

IUPAC InChI key

HNDYSIVAWBSELI-HXUWFJFHSA-N
J4P

wwPDB Information

Atom count

50 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-08-13

Last modified at

2018-12-21

Status

Released

Obsoleted

Not Assigned