Chemical Components in the PDB

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S5F : Summary

Code

S5F

One-letter code

X

Molecule name

6-chloro-4-{(8S)-8-[(4H-1,2,4-triazol-4-yl)methyl]-6-azaspiro[3.4]octan-6-yl}pyrimidin-2(1H)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 6-chloro-4-{(8S)-8-[(4H-1,2,4-triazol-4-yl)methyl]-6-azaspiro[3.4]octan-6-yl}pyrimidin-2(1H)-one
OpenEye OEToolkits 2.0.7 6-chloranyl-4-[(8~{S})-8-(1,2,4-triazol-4-ylmethyl)-6-azaspiro[3.4]octan-6-yl]-1~{H}-pyrimidin-2-one

Formula

C14 H17 Cl N6 O

Formal charge

0

Molecular weight

320.777 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 ClC1=CC(=NC(=O)N1)N1CC(Cn2cnnc2)C2(CCC2)C1
SMILES CACTVS 3.385 ClC1=CC(=NC(=O)N1)N2C[CH](Cn3cnnc3)C4(CCC4)C2
SMILES OpenEye OEToolkits 2.0.7 c1nncn1CC2CN(CC23CCC3)C4=NC(=O)NC(=C4)Cl
Canonical SMILES CACTVS 3.385 ClC1=CC(=NC(=O)N1)N2C[C@H](Cn3cnnc3)C4(CCC4)C2
Canonical SMILES OpenEye OEToolkits 2.0.7 c1nncn1C[C@H]2CN(CC23CCC3)C4=NC(=O)NC(=C4)Cl

IUPAC InChI

InChI=1S/C14H17ClN6O/c15-11-4-12(19-13(22)18-11)21-6-10(5-20-8-16-17-9-20)14(7-21)2-1-3-14/h4,8-10H,1-3,5-7H2,(H,18,19,22)/t10-/m0/s1

IUPAC InChI key

OWOXMTWYTINFNT-JTQLQIEISA-N
S5F

wwPDB Information

Atom count

39 (22 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