Chemical Components in the PDB

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Y88 : Summary

Code

Y88

One-letter code

X

Molecule name

6-[4-({4-[(2R)-1,1,1-trifluoropropan-2-yl]phenyl}acetyl)piperazin-1-yl]pyridazine-3-carbonitrile

Systematic names

ProgramVersionName
ACDLabs 12.01 6-[4-({4-[(2R)-1,1,1-trifluoropropan-2-yl]phenyl}acetyl)piperazin-1-yl]pyridazine-3-carbonitrile
OpenEye OEToolkits 2.0.7 6-[4-[2-[4-[(2~{R})-1,1,1-tris(fluoranyl)propan-2-yl]phenyl]ethanoyl]piperazin-1-yl]pyridazine-3-carbonitrile

Formula

C20 H20 F3 N5 O

Formal charge

0

Molecular weight

403.401 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(Cc1ccc(cc1)C(C)C(F)(F)F)N1CCN(CC1)c1ccc(C#N)nn1
SMILES CACTVS 3.385 C[CH](c1ccc(CC(=O)N2CCN(CC2)c3ccc(nn3)C#N)cc1)C(F)(F)F
SMILES OpenEye OEToolkits 2.0.7 CC(c1ccc(cc1)CC(=O)N2CCN(CC2)c3ccc(nn3)C#N)C(F)(F)F
Canonical SMILES CACTVS 3.385 C[C@H](c1ccc(CC(=O)N2CCN(CC2)c3ccc(nn3)C#N)cc1)C(F)(F)F
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@H](c1ccc(cc1)CC(=O)N2CCN(CC2)c3ccc(nn3)C#N)C(F)(F)F

IUPAC InChI

InChI=1S/C20H20F3N5O/c1-14(20(21,22)23)16-4-2-15(3-5-16)12-19(29)28-10-8-27(9-11-28)18-7-6-17(13-24)25-26-18/h2-7,14H,8-12H2,1H3/t14-/m1/s1

IUPAC InChI key

VYMLCXOMLAPNOR-CQSZACIVSA-N
Y88

wwPDB Information

Atom count

49 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-04-01

Last modified at

2023-03-24

Status

Released

Obsoleted

Not Assigned