Chemical Components in the PDB

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85S : Summary

Code

85S

One-letter code

X

Molecule name

1-[4-(3-{4-amino-5-[1-(oxan-4-yl)-1H-pyrazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl}phenyl)piperazin-1-yl]ethan-1-one

Systematic names

ProgramVersionName
ACDLabs 12.01 1-[4-(3-{4-amino-5-[1-(oxan-4-yl)-1H-pyrazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl}phenyl)piperazin-1-yl]ethan-1-one
OpenEye OEToolkits 2.0.6 1-[4-[3-[4-azanyl-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]piperazin-1-yl]ethanone

Formula

C26 H30 N8 O2

Formal charge

0

Molecular weight

486.569 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c14c(ncnn1c(c2cc(ccc2)N3CCN(C(=O)C)CC3)cc4c6n(C5CCOCC5)ncc6)N
SMILES CACTVS 3.385 CC(=O)N1CCN(CC1)c2cccc(c2)c3cc(c4ccnn4C5CCOCC5)c6n3ncnc6N
SMILES OpenEye OEToolkits 2.0.6 CC(=O)N1CCN(CC1)c2cccc(c2)c3cc(c4n3ncnc4N)c5ccnn5C6CCOCC6
Canonical SMILES CACTVS 3.385 CC(=O)N1CCN(CC1)c2cccc(c2)c3cc(c4ccnn4C5CCOCC5)c6n3ncnc6N
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(=O)N1CCN(CC1)c2cccc(c2)c3cc(c4n3ncnc4N)c5ccnn5C6CCOCC6

IUPAC InChI

InChI=1S/C26H30N8O2/c1-18(35)31-9-11-32(12-10-31)21-4-2-3-19(15-21)24-16-22(25-26(27)28-17-30-34(24)25)23-5-8-29-33(23)20-6-13-36-14-7-20/h2-5,8,15-17,20H,6-7,9-14H2,1H3,(H2,27,28,30)

IUPAC InChI key

BYWWTRGEAVDHNY-UHFFFAOYSA-N
85S

wwPDB Information

Atom count

66 (36 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-01-05

Last modified at

2017-02-03

Status

Released

Obsoleted

Not Assigned