Chemical Components in the PDB

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7N7 : Summary

Code

7N7

One-letter code

X

Molecule name

naphthalen-2-ylboronic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 naphthalen-2-ylboronic acid
OpenEye OEToolkits 2.0.6 naphthalen-2-ylboronic acid

Formula

C10 H9 B O2

Formal charge

0

Molecular weight

171.988 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1c2c(cc(B(O)O)c1)cccc2
SMILES CACTVS 3.385 OB(O)c1ccc2ccccc2c1
SMILES OpenEye OEToolkits 2.0.6 B(c1ccc2ccccc2c1)(O)O
Canonical SMILES CACTVS 3.385 OB(O)c1ccc2ccccc2c1
Canonical SMILES OpenEye OEToolkits 2.0.6 B(c1ccc2ccccc2c1)(O)O

IUPAC InChI

InChI=1S/C10H9BO2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7,12-13H

IUPAC InChI key

KPTRDYONBVUWPD-UHFFFAOYSA-N
7N7

wwPDB Information

Atom count

22 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-11-21

Last modified at

2017-12-01

Status

Released

Obsoleted

Not Assigned



7N7 : Atoms of Molecule

Total Number of Atoms: 22
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C13 C C1 N Y N 0 0.377 1.814 0.0
2 O01 O O1 N N Y 0 -3.836 0.802 -0.004
3 B02 B B1 N N N 0 -2.863 -0.232 -0.001
4 O03 O O2 N N Y 0 -3.271 -1.592 0.001
5 C05 C C2 N Y N 0 -1.335 0.129 0.001
6 C06 C C3 N Y N 0 -0.391 -0.883 0.003
7 C07 C C4 N Y N 0 0.972 -0.554 -0.001
8 C08 C C5 N Y N 0 1.962 -1.554 0.001
9 C09 C C6 N Y N 0 3.276 -1.201 -0.003
10 C10 C C7 N Y N 0 3.658 0.139 -0.009
11 C11 C C8 N Y N 0 2.729 1.134 0.01
12 C12 C C9 N Y N 0 1.362 0.809 0.003
13 C14 C C10 N Y N 0 -0.938 1.476 -0.001
14 H1 H H1 N N N 0 0.667 2.855 0.003
15 H2 H H2 N N Y 0 -4.749 0.483 -0.004
16 H3 H H3 N N Y 0 -2.539 -2.223 0.004
17 H4 H H4 N N N 0 -0.702 -1.917 0.004
18 H5 H H5 N N N 0 1.68 -2.597 0.007
19 H6 H H6 N N N 0 4.034 -1.971 -0.001
20 H7 H H7 N N N 0 4.708 0.392 -0.012
21 H8 H H8 N N N 0 3.041 2.168 0.005
22 H9 H H9 N N N 0 -1.688 2.253 -0.003



7N7 : Chemical Bonds

Total Number of Bonds: 23
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O01 B02 O B sing 1.42 N N
2 B02 O03 B O sing 1.42 N N
3 B02 C05 B C sing 1.57 N N
4 C05 C14 C C doub 1.4 N Y
5 C05 C06 C C sing 1.38 N Y
6 C14 C13 C C sing 1.36 N Y
7 C06 C07 C C doub 1.4 N Y
8 C13 C12 C C doub 1.41 N Y
9 C07 C12 C C sing 1.42 N Y
10 C07 C08 C C sing 1.41 N Y
11 C12 C11 C C sing 1.41 N Y
12 C08 C09 C C doub 1.36 N Y
13 C11 C10 C C doub 1.36 N Y
14 C09 C10 C C sing 1.39 N Y
15 C13 H1 C H sing 1.08 N N
16 O01 H2 O H sing 0.97 N N
17 O03 H3 O H sing 0.97 N N
18 C06 H4 C H sing 1.08 N N
19 C08 H5 C H sing 1.08 N N
20 C09 H6 C H sing 1.08 N N
21 C10 H7 C H sing 1.08 N N
22 C11 H8 C H sing 1.08 N N
23 C14 H9 C H sing 1.08 N N



7N7 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
7N7 5tyl Open in New Window Bound ligand 1 1