Chemical Components in the PDB

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EUI : Summary

Code

EUI

One-letter code

X

Molecule name

[3,4-BIS(FLUORANYL)-2-[(2-FLUORANYL-4-IODANYL-PHENYL)AMINO]PHENYL]-[3-OXIDANYL-3-[(2S)-PIPERIDIN-2-YL]AZETIDIN-1-YL]METHANONE

Systematic names

ProgramVersionName
ACDLabs 12.01 {3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]phenyl}{3-hydroxy-3-[(2S)-piperidin-2-yl]azetidin-1-yl}methanone
OpenEye OEToolkits 1.9.2 [3,4-bis(fluoranyl)-2-[(2-fluoranyl-4-iodanyl-phenyl)amino]phenyl]-[3-oxidanyl-3-[(2S)-piperidin-2-yl]azetidin-1-yl]methanone

Formula

C21 H21 F3 I N3 O2

Formal charge

0

Molecular weight

531.31 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(c2ccc(F)c(F)c2Nc1ccc(I)cc1F)N4CC(O)(C3NCCCC3)C4
SMILES CACTVS 3.385 OC1(CN(C1)C(=O)c2ccc(F)c(F)c2Nc3ccc(I)cc3F)[CH]4CCCCN4
SMILES OpenEye OEToolkits 1.9.2 c1cc(c(cc1I)F)Nc2c(ccc(c2F)F)C(=O)N3CC(C3)(C4CCCCN4)O
Canonical SMILES CACTVS 3.385 OC1(CN(C1)C(=O)c2ccc(F)c(F)c2Nc3ccc(I)cc3F)[C@@H]4CCCCN4
Canonical SMILES OpenEye OEToolkits 1.9.2 c1cc(c(cc1I)F)Nc2c(ccc(c2F)F)C(=O)N3CC(C3)([C@@H]4CCCCN4)O

IUPAC InChI

InChI=1S/C21H21F3IN3O2/c22-14-6-5-13(19(18(14)24)27-16-7-4-12(25)9-15(16)23)20(29)28-10-21(30,11-28)17-3-1-2-8-26-17/h4-7,9,17,26-27,30H,1-3,8,10-11H2/t17-/m0/s1

IUPAC InChI key

BSMCAPRUBJMWDF-KRWDZBQOSA-N
EUI

wwPDB Information

Atom count

51 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-03-14

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned