Chemical Components in the PDB

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RYI : Summary

Code

RYI

One-letter code

X

Molecule name

(5R)-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2lambda~6~-thia-7-azaspiro[4.5]decane-2,2-dione

Systematic names

ProgramVersionName
ACDLabs 12.01 (5R)-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2lambda~6~-thia-7-azaspiro[4.5]decane-2,2-dione
OpenEye OEToolkits 2.0.7 (5~{R})-9-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)-2$l^{6}-thia-9-azaspiro[4.5]decane 2,2-dioxide

Formula

C14 H18 N4 O2 S

Formal charge

0

Molecular weight

306.383 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S1(=O)CCC2(CCCN(C2)c2ncnc3[NH]ccc32)C1
SMILES CACTVS 3.385 O=[S]1(=O)CC[C]2(CCCN(C2)c3ncnc4[nH]ccc34)C1
SMILES OpenEye OEToolkits 2.0.7 c1c[nH]c2c1c(ncn2)N3CCCC4(C3)CCS(=O)(=O)C4
Canonical SMILES CACTVS 3.385 O=[S]1(=O)CC[C@@]2(CCCN(C2)c3ncnc4[nH]ccc34)C1
Canonical SMILES OpenEye OEToolkits 2.0.7 c1c[nH]c2c1c(ncn2)N3CCC[C@]4(C3)CCS(=O)(=O)C4

IUPAC InChI

InChI=1S/C14H18N4O2S/c19-21(20)7-4-14(9-21)3-1-6-18(8-14)13-11-2-5-15-12(11)16-10-17-13/h2,5,10H,1,3-4,6-9H2,(H,15,16,17)/t14-/m1/s1

IUPAC InChI key

CIGPPCNTUJESTR-CQSZACIVSA-N
RYI

wwPDB Information

Atom count

39 (21 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