Chemical Components in the PDB

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VKD : Summary

Code

VKD

One-letter code

X

Molecule name

Cobimetinib

Synonyms

{3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]phenyl}{3-hydroxy-3-[(2R)-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-[(2R)-piperidin-2-yl]azetidin-1-yl}methanone
OpenEye OEToolkits 2.0.7 [3,4-bis(fluoranyl)-2-[(2-fluoranyl-4-iodanyl-phenyl)amino]phenyl]-[3-oxidanyl-3-[(2~{R})-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 C1CCCNC1C4(CN(C(c2c(c(c(cc2)F)F)Nc3ccc(I)cc3F)=O)C4)O
SMILES CACTVS 3.385 OC1(CN(C1)C(=O)c2ccc(F)c(F)c2Nc3ccc(I)cc3F)[CH]4CCCCN4
SMILES OpenEye OEToolkits 2.0.7 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 2.0.7 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-/m1/s1

IUPAC InChI key

BSMCAPRUBJMWDF-QGZVFWFLSA-N
VKD

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

2020-08-21

Last modified at

2020-09-25

Status

Released

Obsoleted

Not Assigned