Chemical Components in the PDB

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7BF : Summary

Code

7BF

One-letter code

X

Molecule name

5-[[(2~{R})-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]isoquinoline

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 5-[[(2~{R})-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]isoquinoline

Formula

C19 H18 N6 O

Formal charge

0

Molecular weight

346.386 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C1C[CH](COc2cccc3cnccc23)N(C1)c4ccnc5ncnn45
SMILES OpenEye OEToolkits 2.0.6 c1cc2cnccc2c(c1)OCC3CCCN3c4ccnc5n4ncn5
Canonical SMILES CACTVS 3.385 C1C[C@H](COc2cccc3cnccc23)N(C1)c4ccnc5ncnn45
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc2cnccc2c(c1)OC[C@H]3CCCN3c4ccnc5n4ncn5

IUPAC InChI

InChI=1S/C19H18N6O/c1-3-14-11-20-8-6-16(14)17(5-1)26-12-15-4-2-10-24(15)18-7-9-21-19-22-13-23-25(18)19/h1,3,5-9,11,13,15H,2,4,10,12H2/t15-/m1/s1

IUPAC InChI key

UCCCEISNAUTIDA-OAHLLOKOSA-N
7BF

wwPDB Information

Atom count

44 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-09-29

Last modified at

2017-08-11

Status

Released

Obsoleted

Not Assigned