Chemical Components in the PDB

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Y93 : Summary

Code

Y93

One-letter code

X

Molecule name

1-[(2R)-4-(6-chloropyridazin-3-yl)-2-methylpiperazin-1-yl]-2-(4-cyclopropylphenyl)ethan-1-one

Systematic names

ProgramVersionName
ACDLabs 12.01 1-[(2R)-4-(6-chloropyridazin-3-yl)-2-methylpiperazin-1-yl]-2-(4-cyclopropylphenyl)ethan-1-one
OpenEye OEToolkits 2.0.7 1-[(2~{R})-4-(6-chloranylpyridazin-3-yl)-2-methyl-piperazin-1-yl]-2-(4-cyclopropylphenyl)ethanone

Formula

C20 H23 Cl N4 O

Formal charge

0

Molecular weight

370.876 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(Cc1ccc(cc1)C1CC1)N1CCN(CC1C)c1ccc(Cl)nn1
SMILES CACTVS 3.385 C[CH]1CN(CCN1C(=O)Cc2ccc(cc2)C3CC3)c4ccc(Cl)nn4
SMILES OpenEye OEToolkits 2.0.7 CC1CN(CCN1C(=O)Cc2ccc(cc2)C3CC3)c4ccc(nn4)Cl
Canonical SMILES CACTVS 3.385 C[C@@H]1CN(CCN1C(=O)Cc2ccc(cc2)C3CC3)c4ccc(Cl)nn4
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@@H]1CN(CCN1C(=O)Cc2ccc(cc2)C3CC3)c4ccc(nn4)Cl

IUPAC InChI

InChI=1S/C20H23ClN4O/c1-14-13-24(19-9-8-18(21)22-23-19)10-11-25(14)20(26)12-15-2-4-16(5-3-15)17-6-7-17/h2-5,8-9,14,17H,6-7,10-13H2,1H3/t14-/m1/s1

IUPAC InChI key

FXRACXMJXSMNQI-CQSZACIVSA-N
Y93

wwPDB Information

Atom count

49 (26 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