Chemical Components in the PDB

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RW5 : Summary

Code

RW5

One-letter code

X

Molecule name

[(2S,4S)-4-methyl-2-(5-methylfuran-2-yl)piperidin-1-yl](7H-pyrrolo[2,3-d]pyrimidin-4-yl)methanone

Systematic names

ProgramVersionName
ACDLabs 12.01 [(2S,4S)-4-methyl-2-(5-methylfuran-2-yl)piperidin-1-yl](7H-pyrrolo[2,3-d]pyrimidin-4-yl)methanone
OpenEye OEToolkits 2.0.7 [(2~{S},4~{S})-4-methyl-2-(5-methylfuran-2-yl)piperidin-1-yl]-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)methanone

Formula

C18 H20 N4 O2

Formal charge

0

Molecular weight

324.377 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CC1CCN(C(C1)c1ccc(C)o1)C(=O)c1ncnc2[NH]ccc21
SMILES CACTVS 3.385 C[CH]1CCN([CH](C1)c2oc(C)cc2)C(=O)c3ncnc4[nH]ccc34
SMILES OpenEye OEToolkits 2.0.7 Cc1ccc(o1)C2CC(CCN2C(=O)c3c4cc[nH]c4ncn3)C
Canonical SMILES CACTVS 3.385 C[C@H]1CCN([C@@H](C1)c2oc(C)cc2)C(=O)c3ncnc4[nH]ccc34
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1ccc(o1)[C@@H]2C[C@H](CCN2C(=O)c3c4cc[nH]c4ncn3)C

IUPAC InChI

InChI=1S/C18H20N4O2/c1-11-6-8-22(14(9-11)15-4-3-12(2)24-15)18(23)16-13-5-7-19-17(13)21-10-20-16/h3-5,7,10-11,14H,6,8-9H2,1-2H3,(H,19,20,21)/t11-,14-/m0/s1

IUPAC InChI key

ZHFXJVHZUDTZGC-FZMZJTMJSA-N
RW5

wwPDB Information

Atom count

44 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-06-23

Last modified at

2022-07-08

Status

Released

Obsoleted

Not Assigned