Chemical Components in the PDB

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YQY : Summary

Code

YQY

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C17 H15 F3 I N3 O2

Formal charge

0

Molecular weight

477.22 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(c2ccc(F)c(F)c2Nc1ccc(I)cc1F)N3CC(O)(CN)C3
SMILES CACTVS 3.385 NCC1(O)CN(C1)C(=O)c2ccc(F)c(F)c2Nc3ccc(I)cc3F
SMILES OpenEye OEToolkits 1.9.2 c1cc(c(cc1I)F)Nc2c(ccc(c2F)F)C(=O)N3CC(C3)(CN)O
Canonical SMILES CACTVS 3.385 NCC1(O)CN(C1)C(=O)c2ccc(F)c(F)c2Nc3ccc(I)cc3F
Canonical SMILES OpenEye OEToolkits 1.9.2 c1cc(c(cc1I)F)Nc2c(ccc(c2F)F)C(=O)N3CC(C3)(CN)O

IUPAC InChI

InChI=1S/C17H15F3IN3O2/c18-11-3-2-10(16(25)24-7-17(26,6-22)8-24)15(14(11)20)23-13-4-1-9(21)5-12(13)19/h1-5,23,26H,6-8,22H2

IUPAC InChI key

GLTAPZSWBNABCW-UHFFFAOYSA-N
YQY

wwPDB Information

Atom count

41 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

Is modified

No

Standard parent

Not Assigned

Defined at

2012-03-16

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned