Chemical Components in the PDB

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J0C : Summary

Code

J0C

One-letter code

X

Molecule name

2-azanyl-5-[[2-(3-but-3-ynyl-1,2-diazirin-3-yl)ethylamino]methyl]-1,7-dihydropyrrolo[2,3-d]pyrimidin-4-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2-azanyl-5-[[2-(3-but-3-ynyl-1,2-diazirin-3-yl)ethylamino]methyl]-1,7-dihydropyrrolo[2,3-d]pyrimidin-4-one

Formula

C14 H17 N7 O

Formal charge

0

Molecular weight

299.331 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 NC1=NC(=O)c2c(CNCCC3(CCC#C)N=N3)c[nH]c2N1
SMILES OpenEye OEToolkits 2.0.7 C#CCCC1(N=N1)CCNCc2c[nH]c3c2C(=O)N=C(N3)N
Canonical SMILES CACTVS 3.385 NC1=NC(=O)c2c(CNCCC3(CCC#C)N=N3)c[nH]c2N1
Canonical SMILES OpenEye OEToolkits 2.0.7 C#CCCC1(N=N1)CCNCc2c[nH]c3c2C(=O)N=C(N3)N

IUPAC InChI

InChI=1S/C14H17N7O/c1-2-3-4-14(20-21-14)5-6-16-7-9-8-17-11-10(9)12(22)19-13(15)18-11/h1,8,16H,3-7H2,(H4,15,17,18,19,22)

IUPAC InChI key

XAJHFEIBEFHTRZ-UHFFFAOYSA-N
J0C

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

2021-03-09

Last modified at

2021-11-12

Status

Released

Obsoleted

Not Assigned