Chemical Components in the PDB

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27B : Summary

Code

27B

One-letter code

X

Molecule name

1-bromonaphthalene-2-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 1-bromonaphthalene-2-carboxylic acid
OpenEye OEToolkits 1.7.6 1-bromanylnaphthalene-2-carboxylic acid

Formula

C11 H7 Br O2

Formal charge

0

Molecular weight

251.076 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)c2ccc1ccccc1c2Br
SMILES CACTVS 3.370 OC(=O)c1ccc2ccccc2c1Br
SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)ccc(c2Br)C(=O)O
Canonical SMILES CACTVS 3.370 OC(=O)c1ccc2ccccc2c1Br
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)ccc(c2Br)C(=O)O

IUPAC InChI

InChI=1S/C11H7BrO2/c12-10-8-4-2-1-3-7(8)5-6-9(10)11(13)14/h1-6H,(H,13,14)

IUPAC InChI key

VUVIRKAVBZITDO-UHFFFAOYSA-N
27B

wwPDB Information

Atom count

21 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-04-29

Last modified at

2013-09-13

Status

Released

Obsoleted

Not Assigned



27B : Atoms of Molecule

Total Number of Atoms: 21
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 BR1 BR BR1 N N N 0 1.099 -1.647 0.0020
2 C10 C C10 N Y N 0 0.073 2.4 0.0030
3 C11 C C11 N Y N 0 0.794 1.191 -0.0010
4 C12 C C12 N N N 0 2.269 1.217 -0.0010
5 C2 C C2 N Y N 0 0.127 -0.025 0.0
6 C3 C C3 N Y N 0 -1.278 -0.042 0.0010
7 C4 C C4 N Y N 0 -1.99 -1.254 0.0020
8 C5 C C5 N Y N 0 -3.351 -1.235 -0.0080
9 C6 C C6 N Y N 0 -4.051 -0.031 -0.0030
10 C7 C C7 N Y N 0 -3.395 1.162 0.0010
11 C8 C C8 N Y N 0 -1.99 1.184 0.0
12 C9 C C9 N Y N 0 -1.284 2.401 0.0040
13 H1 H H1 N N N 0 3.888 2.362 -0.0070
14 H2 H H2 N N N 0 0.607 3.338 0.0060
15 H3 H H3 N N N 0 -1.822 3.338 0.0090
16 H4 H H4 N N N 0 -3.951 2.087 0.0050
17 H5 H H5 N N N 0 -5.131 -0.044 -0.0020
18 H6 H H6 N N N 0 -3.896 -2.168 -0.011
19 H7 H H7 N N N 0 -1.46 -2.195 0.0030
20 O13 O O13 N N N 0 2.921 2.396 -0.0030
21 O14 O O14 N N N 0 2.895 0.176 -0.0050



27B : Chemical Bonds

Total Number of Bonds: 22
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 BR1 C2 BR C sing 1.89 N N
2 O14 C12 O C doub 1.21 N N
3 C12 O13 C O sing 1.35 N N
4 C12 C11 C C sing 1.48 N N
5 C2 C11 C C doub 1.39 N Y
6 C2 C3 C C sing 1.41 N Y
7 C4 C3 C C doub 1.41 N Y
8 C4 C5 C C sing 1.36 N Y
9 C11 C10 C C sing 1.41 N Y
10 C3 C8 C C sing 1.42 N Y
11 C5 C6 C C doub 1.39 N Y
12 C10 C9 C C doub 1.36 N Y
13 C8 C9 C C sing 1.41 N Y
14 C8 C7 C C doub 1.41 N Y
15 C6 C7 C C sing 1.36 N Y
16 O13 H1 O H sing 0.97 N N
17 C10 H2 C H sing 1.08 N N
18 C9 H3 C H sing 1.08 N N
19 C7 H4 C H sing 1.08 N N
20 C6 H5 C H sing 1.08 N N
21 C5 H6 C H sing 1.08 N N
22 C4 H7 C H sing 1.08 N N



27B : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
27B 4k4r Open in New Window Bound ligand 2 1