Chemical Components in the PDB

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OVI : Summary

Code

OVI

One-letter code

X

Molecule name

2-(4-{[2-(2,6-difluorophenyl)-5-oxo-5H-pyrrolo[3,4-d]pyrimidin-4-yl]amino}phenyl)-N-ethylacetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 2-(4-{[2-(2,6-difluorophenyl)-5-oxo-5H-pyrrolo[3,4-d]pyrimidin-4-yl]amino}phenyl)-N-ethylacetamide
OpenEye OEToolkits 2.0.7 2-[4-[[2-[2,6-bis(fluoranyl)phenyl]-5-oxidanylidene-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-~{N}-ethyl-ethanamide

Formula

C22 H17 F2 N5 O2

Formal charge

0

Molecular weight

421.399 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CCNC(=O)Cc1ccc(cc1)Nc1nc(nc2C=NC(=O)c21)c1c(F)cccc1F
SMILES CACTVS 3.385 CCNC(=O)Cc1ccc(Nc2nc(nc3C=NC(=O)c23)c4c(F)cccc4F)cc1
SMILES OpenEye OEToolkits 2.0.7 CCNC(=O)Cc1ccc(cc1)Nc2c3c(nc(n2)c4c(cccc4F)F)C=NC3=O
Canonical SMILES CACTVS 3.385 CCNC(=O)Cc1ccc(Nc2nc(nc3C=NC(=O)c23)c4c(F)cccc4F)cc1
Canonical SMILES OpenEye OEToolkits 2.0.7 CCNC(=O)Cc1ccc(cc1)Nc2c3c(nc(n2)c4c(cccc4F)F)C=NC3=O

IUPAC InChI

InChI=1S/C22H17F2N5O2/c1-2-25-17(30)10-12-6-8-13(9-7-12)27-21-19-16(11-26-22(19)31)28-20(29-21)18-14(23)4-3-5-15(18)24/h3-9,11H,2,10H2,1H3,(H,25,30)(H,27,28,29)

IUPAC InChI key

JPMGFORVJWNXAQ-UHFFFAOYSA-N
OVI

wwPDB Information

Atom count

48 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-05-16

Last modified at

2022-08-19

Status

Released

Obsoleted

Not Assigned