Chemical Components in the PDB

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BOQ : Summary

Code

BOQ

One-letter code

X

Molecule name

ethyl 2-(aminomethyl)-5-~{tert}-butyl-furan-3-carboxylate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 ethyl 2-(aminomethyl)-5-~{tert}-butyl-furan-3-carboxylate

Formula

C12 H19 N O3

Formal charge

0

Molecular weight

225.284 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCOC(=O)c1cc(oc1CN)C(C)(C)C
SMILES OpenEye OEToolkits 2.0.6 CCOC(=O)c1cc(oc1CN)C(C)(C)C
Canonical SMILES CACTVS 3.385 CCOC(=O)c1cc(oc1CN)C(C)(C)C
Canonical SMILES OpenEye OEToolkits 2.0.6 CCOC(=O)c1cc(oc1CN)C(C)(C)C

IUPAC InChI

InChI=1S/C12H19NO3/c1-5-15-11(14)8-6-10(12(2,3)4)16-9(8)7-13/h6H,5,7,13H2,1-4H3

IUPAC InChI key

JXCNRNVAFQVPDO-UHFFFAOYSA-N
BOQ

wwPDB Information

Atom count

35 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-10-12

Last modified at

2019-02-01

Status

Released

Obsoleted

Not Assigned