Chemical Components in the PDB

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XEV : Summary

Code

XEV

One-letter code

X

Molecule name

3-(3-methoxyphenyl)benzoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 3-(3-methoxyphenyl)benzoic acid

Formula

C14 H12 O3

Formal charge

0

Molecular weight

228.243 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1cccc(c1)c2cccc(c2)C(O)=O
SMILES OpenEye OEToolkits 2.0.6 COc1cccc(c1)c2cccc(c2)C(=O)O
Canonical SMILES CACTVS 3.385 COc1cccc(c1)c2cccc(c2)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 COc1cccc(c1)c2cccc(c2)C(=O)O

IUPAC InChI

InChI=1S/C14H12O3/c1-17-13-7-3-5-11(9-13)10-4-2-6-12(8-10)14(15)16/h2-9H,1H3,(H,15,16)

IUPAC InChI key

JFPVSZXZHHOWMI-UHFFFAOYSA-N
XEV

wwPDB Information

Atom count

29 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-07-27

Last modified at

2018-01-05

Status

Released

Obsoleted

Not Assigned



XEV : Atoms of Molecule

Total Number of Atoms: 29
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C C C1 N N N 0 3.994 -0.697 0.0
2 O O O1 N N N 0 5.227 -0.153 0.005
3 C1 C C2 N Y N 0 2.802 0.176 0.0
4 C10 C C3 N N N 0 -5.714 0.294 -0.001
5 C11 C C4 N Y N 0 -3.496 -1.251 0.002
6 C12 C C5 N Y N 0 -2.385 -2.074 0.003
7 C13 C C6 N Y N 0 -1.117 -1.528 0.002
8 C2 C C7 N Y N 0 1.525 -0.384 0.001
9 C3 C C8 N Y N 0 0.408 0.444 0.0
10 C4 C C9 N Y N 0 0.57 1.829 -0.002
11 C5 C C10 N Y N 0 1.837 2.38 -0.003
12 C6 C C11 N Y N 0 2.951 1.565 0.004
13 C7 C C12 N Y N 0 -0.954 -0.145 0.001
14 C8 C C13 N Y N 0 -2.073 0.684 0.0
15 C9 C C14 N Y N 0 -3.342 0.129 0.0
16 O1 O O2 N N N 0 3.862 -1.904 -0.008
17 O2 O O3 N N N 0 -4.436 0.935 -0.001
18 H11 H H1 N N N 0 5.976 -0.765 0.005
19 H7 H H2 N N N 0 -6.499 1.049 -0.003
20 H5 H H3 N N N 0 -5.807 -0.329 -0.891
21 H6 H H4 N N N 0 -5.809 -0.327 0.889
22 H8 H H5 N N N 0 -4.486 -1.682 -0.003
23 H9 H H6 N N N 0 -2.51 -3.147 0.004
24 H10 H H7 N N N 0 -0.251 -2.174 0.004
25 H H H8 N N N 0 1.404 -1.457 0.002
26 H1 H H9 N N N 0 -0.297 2.473 -0.002
27 H2 H H10 N N N 0 1.956 3.454 -0.005
28 H3 H H11 N N N 0 3.939 2.001 0.007
29 H4 H H12 N N N 0 -1.952 1.758 -0.001



XEV : Chemical Bonds

Total Number of Bonds: 30
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C10 O2 C O sing 1.43 N N
2 C11 C12 C C doub 1.38 N Y
3 C11 C9 C C sing 1.39 N Y
4 C12 C13 C C sing 1.38 N Y
5 O2 C9 O C sing 1.36 N N
6 C9 C8 C C doub 1.39 N Y
7 C13 C7 C C doub 1.39 N Y
8 O1 C O C doub 1.21 N N
9 C8 C7 C C sing 1.39 N Y
10 C7 C3 C C sing 1.48 N N
11 C2 C3 C C doub 1.39 N Y
12 C2 C1 C C sing 1.39 N Y
13 C C1 C C sing 1.48 N N
14 C O C O sing 1.35 N N
15 C3 C4 C C sing 1.39 N Y
16 C1 C6 C C doub 1.4 N Y
17 C4 C5 C C doub 1.38 N Y
18 C6 C5 C C sing 1.38 N Y
19 O H11 O H sing 0.97 N N
20 C10 H7 C H sing 1.09 N N
21 C10 H5 C H sing 1.09 N N
22 C10 H6 C H sing 1.09 N N
23 C11 H8 C H sing 1.08 N N
24 C12 H9 C H sing 1.08 N N
25 C13 H10 C H sing 1.08 N N
26 C2 H C H sing 1.08 N N
27 C4 H1 C H sing 1.08 N N
28 C5 H2 C H sing 1.08 N N
29 C6 H3 C H sing 1.08 N N
30 C8 H4 C H sing 1.08 N N



XEV : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
XEV 5qab Open in New Window Bound ligand 3 1