Chemical Components in the PDB

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N45 : Summary

Code

N45

One-letter code

X

Molecule name

6'-[(6-aminopyrimidin-4-yl)amino]-8'-methyl-2'H-spiro[cyclohexane-1,3'-imidazo[1,5-a]pyridine]-1',5'-dione

Systematic names

ProgramVersionName
ACDLabs 12.01 6'-[(6-aminopyrimidin-4-yl)amino]-8'-methyl-2'H-spiro[cyclohexane-1,3'-imidazo[1,5-a]pyridine]-1',5'-dione
OpenEye OEToolkits 2.0.6 6-[(6-azanylpyrimidin-4-yl)amino]-8-methyl-spiro[2~{H}-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione

Formula

C17 H20 N6 O2

Formal charge

0

Molecular weight

340.38 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C3C1=C(C)C=C(C(N1C2(CCCCC2)N3)=O)Nc4ncnc(c4)N
SMILES CACTVS 3.385 CC1=C2N(C(=O)C(=C1)Nc3cc(N)ncn3)C4(CCCCC4)NC2=O
SMILES OpenEye OEToolkits 2.0.6 CC1=C2C(=O)NC3(N2C(=O)C(=C1)Nc4cc(ncn4)N)CCCCC3
Canonical SMILES CACTVS 3.385 CC1=C2N(C(=O)C(=C1)Nc3cc(N)ncn3)C4(CCCCC4)NC2=O
Canonical SMILES OpenEye OEToolkits 2.0.6 CC1=C2C(=O)NC3(N2C(=O)C(=C1)Nc4cc(ncn4)N)CCCCC3

IUPAC InChI

InChI=1S/C17H20N6O2/c1-10-7-11(21-13-8-12(18)19-9-20-13)16(25)23-14(10)15(24)22-17(23)5-3-2-4-6-17/h7-9H,2-6H2,1H3,(H,22,24)(H3,18,19,20,21)

IUPAC InChI key

HKTBYUWLRDZAJK-UHFFFAOYSA-N
N45

wwPDB Information

Atom count

45 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-03-02

Last modified at

2018-05-04

Status

Released

Obsoleted

Not Assigned