Chemical Components in the PDB

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ETU : Summary

Code

ETU

One-letter code

X

Molecule name

(3R)-4-(2-{4-[1-(3-chloro[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-piperidinyl]phenoxy}ethyl)-1,3-dimethyl-2-piperazinone

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.7.6 (3R)-4-[2-[4-[1-(3-chloranyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]phenoxy]ethyl]-1,3-dimethyl-piperazin-2-one

Formula

C24 H30 Cl N7 O2

Formal charge

0

Molecular weight

483.994 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[CH]1N(CCOc2ccc(cc2)C3CCN(CC3)c4ccc5nnc(Cl)n5n4)CCN(C)C1=O
SMILES OpenEye OEToolkits 1.7.6 CC1C(=O)N(CCN1CCOc2ccc(cc2)C3CCN(CC3)c4ccc5nnc(n5n4)Cl)C
Canonical SMILES CACTVS 3.385 C[C@H]1N(CCOc2ccc(cc2)C3CCN(CC3)c4ccc5nnc(Cl)n5n4)CCN(C)C1=O
Canonical SMILES OpenEye OEToolkits 1.7.6 C[C@@H]1C(=O)N(CCN1CCOc2ccc(cc2)C3CCN(CC3)c4ccc5nnc(n5n4)Cl)C

IUPAC InChI

InChI=1S/C24H30ClN7O2/c1-17-23(33)29(2)13-14-30(17)15-16-34-20-5-3-18(4-6-20)19-9-11-31(12-10-19)22-8-7-21-26-27-24(25)32(21)28-22/h3-8,17,19H,9-16H2,1-2H3/t17-/m1/s1

IUPAC InChI key

IPCCFHHXDRGUOQ-QGZVFWFLSA-N
ETU

wwPDB Information

Atom count

64 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-08-20

Last modified at

2016-09-23

Status

Released

Obsoleted

Not Assigned