Chemical Components in the PDB

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2OO : Summary

Code

2OO

One-letter code

X

Molecule name

4-[1-(4-amino-1,3,5-triazin-2-yl)-2-(ethylamino)-1H-benzimidazol-6-yl]-2-methylbut-3-yn-2-ol

Systematic names

ProgramVersionName
ACDLabs 12.01 4-[1-(4-amino-1,3,5-triazin-2-yl)-2-(ethylamino)-1H-benzimidazol-6-yl]-2-methylbut-3-yn-2-ol
OpenEye OEToolkits 1.7.6 4-[3-(4-azanyl-1,3,5-triazin-2-yl)-2-(ethylamino)benzimidazol-5-yl]-2-methyl-but-3-yn-2-ol

Formula

C17 H19 N7 O

Formal charge

0

Molecular weight

337.379 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n2c1ccc(C#CC(O)(C)C)cc1n(c2NCC)c3ncnc(n3)N
SMILES CACTVS 3.385 CCNc1nc2ccc(cc2n1c3ncnc(N)n3)C#CC(C)(C)O
SMILES OpenEye OEToolkits 1.7.6 CCNc1nc2ccc(cc2n1c3ncnc(n3)N)C#CC(C)(C)O
Canonical SMILES CACTVS 3.385 CCNc1nc2ccc(cc2n1c3ncnc(N)n3)C#CC(C)(C)O
Canonical SMILES OpenEye OEToolkits 1.7.6 CCNc1nc2ccc(cc2n1c3ncnc(n3)N)C#CC(C)(C)O

IUPAC InChI

InChI=1S/C17H19N7O/c1-4-19-15-22-12-6-5-11(7-8-17(2,3)25)9-13(12)24(15)16-21-10-20-14(18)23-16/h5-6,9-10,25H,4H2,1-3H3,(H,19,22)(H2,18,20,21,23)

IUPAC InChI key

NDZPPXQOOUNQTQ-UHFFFAOYSA-N
2OO

wwPDB Information

Atom count

44 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-12-17

Last modified at

2014-02-07

Status

Released

Obsoleted

Not Assigned