Chemical Components in the PDB

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8OR : Summary

Code

8OR

One-letter code

X

Molecule name

2-[[(1S,2S)-2-azanylcyclohexyl]amino]-4-[(4-methylsulfonylphenyl)amino]-6H-pyrido[4,3-d]pyrimidin-5-one

Synonyms

(1S,2S)-2-((4-((4-(methylsulfonyl)phenyl)amino)-5-oxo-5,6-dihydropyrido[4,3-d]pyrimidin-2-yl)amino)cyclohexan-1-aminium

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 2-[[(1~{S},2~{S})-2-azanylcyclohexyl]amino]-4-[(4-methylsulfonylphenyl)amino]-6~{H}-pyrido[4,3-d]pyrimidin-5-one

Formula

C20 H24 N6 O3 S

Formal charge

0

Molecular weight

428.508 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[S](=O)(=O)c1ccc(Nc2nc(N[CH]3CCCC[CH]3N)nc4C=CNC(=O)c24)cc1
SMILES OpenEye OEToolkits 2.0.6 CS(=O)(=O)c1ccc(cc1)Nc2c3c(nc(n2)NC4CCCCC4N)C=CNC3=O
Canonical SMILES CACTVS 3.385 C[S](=O)(=O)c1ccc(Nc2nc(N[C@H]3CCCC[C@@H]3N)nc4C=CNC(=O)c24)cc1
Canonical SMILES OpenEye OEToolkits 2.0.6 CS(=O)(=O)c1ccc(cc1)Nc2c3c(nc(n2)N[C@H]4CCCC[C@@H]4N)C=CNC3=O

IUPAC InChI

InChI=1S/C20H24N6O3S/c1-30(28,29)13-8-6-12(7-9-13)23-18-17-16(10-11-22-19(17)27)25-20(26-18)24-15-5-3-2-4-14(15)21/h6-11,14-15H,2-5,21H2,1H3,(H,22,27)(H2,23,24,25,26)/t14-,15-/m0/s1

IUPAC InChI key

DVWCWBAFIKQUNR-GJZGRUSLSA-N
8OR

wwPDB Information

Atom count

54 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-08-23

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned