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



CWV : Atoms of Molecule

Total Number of Atoms: 33
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 B14 B B1 N N N 0 -4.686 0.986 -0.002
2 C02 C C1 N Y N 0 4.236 0.951 -0.003
3 C04 C C2 N Y N 0 4.892 -1.276 -0.003
4 C05 C C3 N Y N 0 3.612 -1.737 -0.005
5 C06 C C4 N Y N 0 2.554 -0.806 0.0
6 C07 C C5 N Y N 0 1.213 -1.207 -0.002
7 C08 C C6 N Y N 0 0.219 -0.245 0.003
8 C09 C C7 N Y N 0 -1.206 -0.659 0.002
9 C10 C C8 N Y N 0 -1.54 -2.013 0.002
10 C11 C C9 N Y N 0 -2.866 -2.4 0.001
11 C12 C C10 N Y N 0 -3.868 -1.45 0.0
12 C13 C C11 N Y N 0 -3.546 -0.093 0.0
13 C17 C C12 N Y N 0 -2.211 0.302 0.007
14 C18 C C13 N Y N 0 0.547 1.12 0.009
15 C19 C C14 N Y N 0 1.844 1.527 0.005
16 C20 C C15 N Y N 0 2.874 0.575 0.001
17 N01 N N1 N N N 0 4.587 2.29 -0.001
18 N03 N N2 N Y N 0 5.172 0.021 -0.002
19 O15 O O1 N N N 0 -4.357 2.367 -0.008
20 O16 O O2 N N N 0 -6.047 0.58 -0.003
21 H041 H H1 N N N 0 5.706 -1.987 -0.003
22 H051 H H2 N N N 0 3.411 -2.798 -0.006
23 H071 H H3 N N N 0 0.957 -2.257 -0.007
24 H101 H H4 N N N 0 -0.761 -2.761 0.002
25 H111 H H5 N N N 0 -3.12 -3.45 0.001
26 H121 H H6 N N N 0 -4.903 -1.758 -0.001
27 H171 H H7 N N N 0 -1.957 1.352 0.012
28 H181 H H8 N N N 0 -0.243 1.857 0.013
29 H191 H H9 N N N 0 2.081 2.58 0.01
30 H011 H H10 N N N 0 3.898 2.972 0.003
31 H012 H H11 N N N 0 5.523 2.546 -0.004
32 H151 H H12 N N N 0 -5.125 2.954 -0.012
33 H161 H H13 N N N 0 -6.172 -0.379 0.002



CWV : Chemical Bonds

Total Number of Bonds: 35
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C04 N03 C N doub 1.33 N Y
2 C04 C05 C C sing 1.36 N Y
3 N03 C02 N C sing 1.32 N Y
4 C05 C06 C C doub 1.41 N Y
5 C02 N01 C N sing 1.38 N N
6 C02 C20 C C doub 1.41 N Y
7 C06 C20 C C sing 1.42 N Y
8 C06 C07 C C sing 1.4 N Y
9 C20 C19 C C sing 1.4 N Y
10 C07 C08 C C doub 1.38 N Y
11 C19 C18 C C doub 1.36 N Y
12 C08 C18 C C sing 1.4 N Y
13 C08 C09 C C sing 1.48 N N
14 C10 C11 C C doub 1.38 N Y
15 C10 C09 C C sing 1.39 N Y
16 C11 C12 C C sing 1.38 N Y
17 C09 C17 C C doub 1.39 N Y
18 C12 C13 C C doub 1.39 N Y
19 C17 C13 C C sing 1.39 N Y
20 C13 B14 C B sing 1.57 N N
21 B14 O16 B O sing 1.42 N N
22 B14 O15 B O sing 1.42 N N
23 C04 H041 C H sing 1.08 N N
24 C05 H051 C H sing 1.08 N N
25 C07 H071 C H sing 1.08 N N
26 C10 H101 C H sing 1.08 N N
27 C11 H111 C H sing 1.08 N N
28 C12 H121 C H sing 1.08 N N
29 C17 H171 C H sing 1.08 N N
30 C18 H181 C H sing 1.08 N N
31 C19 H191 C H sing 1.08 N N
32 N01 H011 N H sing 0.97 N N
33 N01 H012 N H sing 0.97 N N
34 O15 H151 O H sing 0.97 N N
35 O16 H161 O H sing 0.97 N N



CWV : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
CWV 6b77 Open in New Window Bound ligand 1 1