Chemical Components in the PDB

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CWV : Summary

Code

CWV

One-letter code

X

Molecule name

[3-(1-aminoisoquinolin-6-yl)phenyl]boronic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 [3-(1-aminoisoquinolin-6-yl)phenyl]boronic acid
OpenEye OEToolkits 2.0.6 [3-(1-azanylisoquinolin-6-yl)phenyl]boronic acid

Formula

C15 H13 B N2 O2

Formal charge

0

Molecular weight

264.087 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 B(O)(O)c3cccc(c2cc1ccnc(N)c1cc2)c3
SMILES CACTVS 3.385 Nc1nccc2cc(ccc12)c3cccc(c3)B(O)O
SMILES OpenEye OEToolkits 2.0.6 B(c1cccc(c1)c2ccc3c(c2)ccnc3N)(O)O
Canonical SMILES CACTVS 3.385 Nc1nccc2cc(ccc12)c3cccc(c3)B(O)O
Canonical SMILES OpenEye OEToolkits 2.0.6 B(c1cccc(c1)c2ccc3c(c2)ccnc3N)(O)O

IUPAC InChI

InChI=1S/C15H13BN2O2/c17-15-14-5-4-11(8-12(14)6-7-18-15)10-2-1-3-13(9-10)16(19)20/h1-9,19-20H,(H2,17,18)

IUPAC InChI key

CCUGLTODPQTEBR-UHFFFAOYSA-N
CWV

wwPDB Information

Atom count

33 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-10-05

Last modified at

2018-03-16

Status

Released

Obsoleted

Not Assigned