Chemical Components in the PDB

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0V0 : Summary

Code

0V0

One-letter code

X

Molecule name

(2-ethoxy-4-{[3-(isoquinolin-7-yl)prop-2-yn-1-yl]oxy}phenyl)methanaminium

Systematic names

ProgramVersionName
ACDLabs 12.01 (2-ethoxy-4-{[3-(isoquinolin-7-yl)prop-2-yn-1-yl]oxy}phenyl)methanaminium
OpenEye OEToolkits 1.7.6 [2-ethoxy-4-(3-isoquinolin-7-ylprop-2-ynoxy)phenyl]methylazanium

Formula

C21 H21 N2 O2

Formal charge

1

Molecular weight

333.404 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O(c3c(ccc(OCC#Cc1cc2c(cc1)ccnc2)c3)C[NH3+])CC
SMILES CACTVS 3.385 CCOc1cc(OCC#Cc2ccc3ccncc3c2)ccc1C[NH3+]
SMILES OpenEye OEToolkits 1.7.6 CCOc1cc(ccc1C[NH3+])OCC#Cc2ccc3ccncc3c2
Canonical SMILES CACTVS 3.385 CCOc1cc(OCC#Cc2ccc3ccncc3c2)ccc1C[NH3+]
Canonical SMILES OpenEye OEToolkits 1.7.6 CCOc1cc(ccc1C[NH3+])OCC#Cc2ccc3ccncc3c2

IUPAC InChI

InChI=1S/C21H20N2O2/c1-2-24-21-13-20(8-7-18(21)14-22)25-11-3-4-16-5-6-17-9-10-23-15-19(17)12-16/h5-10,12-13,15H,2,11,14,22H2,1H3/p+1

IUPAC InChI key

LQPNDHUHBKXZAG-UHFFFAOYSA-O
0V0

wwPDB Information

Atom count

46 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-05-21

Last modified at

2014-10-17

Status

Released

Obsoleted

Not Assigned