Chemical Components in the PDB

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OU5 : Summary

Code

OU5

One-letter code

X

Molecule name

(5~{S})-5-[3-[(3~{S})-4-[3,5-bis(fluoranyl)phenyl]-3-methyl-piperazin-1-yl]-3-oxidanylidene-propyl]-5-cyclopropyl-imidazolidine-2,4-dione

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (5~{S})-5-[3-[(3~{S})-4-[3,5-bis(fluoranyl)phenyl]-3-methyl-piperazin-1-yl]-3-oxidanylidene-propyl]-5-cyclopropyl-imidazolidine-2,4-dione

Formula

C20 H24 F2 N4 O3

Formal charge

0

Molecular weight

406.426 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[CH]1CN(CCN1c2cc(F)cc(F)c2)C(=O)CC[C]3(NC(=O)NC3=O)C4CC4
SMILES OpenEye OEToolkits 2.0.7 CC1CN(CCN1c2cc(cc(c2)F)F)C(=O)CCC3(C(=O)NC(=O)N3)C4CC4
Canonical SMILES CACTVS 3.385 C[C@H]1CN(CCN1c2cc(F)cc(F)c2)C(=O)CC[C@]3(NC(=O)NC3=O)C4CC4
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@H]1CN(CCN1c2cc(cc(c2)F)F)C(=O)CC[C@@]3(C(=O)NC(=O)N3)C4CC4

IUPAC InChI

InChI=1S/C20H24F2N4O3/c1-12-11-25(6-7-26(12)16-9-14(21)8-15(22)10-16)17(27)4-5-20(13-2-3-13)18(28)23-19(29)24-20/h8-10,12-13H,2-7,11H2,1H3,(H2,23,24,28,29)/t12-,20-/m0/s1

IUPAC InChI key

CMLVKUWQFZQPPS-YUNKPMOVSA-N
OU5

wwPDB Information

Atom count

53 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-04-05

Last modified at

2021-04-09

Status

Released

Obsoleted

Not Assigned