Chemical Components in the PDB

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93V : Summary

Code

93V

One-letter code

X

Molecule name

2-(4-methoxyphenyl)furan-3,4-dicarboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 2-(4-methoxyphenyl)furan-3,4-dicarboxylic acid
OpenEye OEToolkits 2.0.6 2-(4-methoxyphenyl)furan-3,4-dicarboxylic acid

Formula

C13 H10 O6

Formal charge

0

Molecular weight

262.215 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(O)(c2c(c1ccc(cc1)OC)occ2C(=O)O)=O
SMILES CACTVS 3.385 COc1ccc(cc1)c2occ(C(O)=O)c2C(O)=O
SMILES OpenEye OEToolkits 2.0.6 COc1ccc(cc1)c2c(c(co2)C(=O)O)C(=O)O
Canonical SMILES CACTVS 3.385 COc1ccc(cc1)c2occ(C(O)=O)c2C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 COc1ccc(cc1)c2c(c(co2)C(=O)O)C(=O)O

IUPAC InChI

InChI=1S/C13H10O6/c1-18-8-4-2-7(3-5-8)11-10(13(16)17)9(6-19-11)12(14)15/h2-6H,1H3,(H,14,15)(H,16,17)

IUPAC InChI key

QPGWVRKHYHUXOV-UHFFFAOYSA-N
93V

wwPDB Information

Atom count

29 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-04-03

Last modified at

2019-01-04

Status

Released

Obsoleted

Not Assigned



93V : 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 C6 C C1 N N N 0 -1.327 -1.576 0.046
2 C7 C C2 N N N 0 -4.025 0.25 0.009
3 C8 C C3 N Y N 0 1.078 0.444 0.0
4 C3 C C4 N Y N 0 -0.355 0.79 -0.005
5 C2 C C5 N Y N 0 -2.631 0.72 0.001
6 C1 C C6 N Y N 0 -1.408 -0.111 0.016
7 C4 C C7 N Y N 0 -2.2 2.011 -0.023
8 C11 C C8 N Y N 0 2.044 1.455 -0.023
9 C15 C C9 N Y N 0 3.772 -0.207 0.01
10 C12 C C10 N Y N 0 1.476 -0.896 0.033
11 C16 C C11 N Y N 0 2.816 -1.215 0.038
12 C17 C C12 N Y N 0 3.382 1.126 -0.018
13 C19 C C13 N N N 0 6.022 0.559 -0.015
14 O10 O O1 N N N 0 -4.265 -0.942 0.031
15 O13 O O2 N N N 0 -1.292 -2.273 -1.107
16 O14 O O3 N N N 0 -5.037 1.14 -0.007
17 O18 O O4 N N N 0 5.092 -0.526 0.015
18 O5 O O5 N Y N 0 -0.863 2.032 -0.024
19 O9 O O6 N N N 0 -1.286 -2.16 1.112
20 H1 H H1 N N N 0 -2.838 2.882 -0.039
21 H2 H H2 N N N 0 1.742 2.491 -0.045
22 H3 H H3 N N N 0 0.733 -1.68 0.056
23 H4 H H4 N N N 0 3.124 -2.25 0.06
24 H5 H H5 N N N 0 4.128 1.906 -0.04
25 H6 H H6 N N N 0 5.865 1.146 -0.92
26 H7 H H7 N N N 0 5.87 1.192 0.859
27 H8 H H8 N N N 0 7.038 0.166 -0.008
28 H9 H H9 N N N 0 -1.238 -3.236 -1.037
29 H10 H H10 N N N 0 -5.936 0.783 0.0



93V : 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 C19 O18 C O sing 1.43 N N
2 O18 C15 O C sing 1.36 N N
3 C15 C16 C C doub 1.39 N Y
4 C15 C17 C C sing 1.39 N Y
5 C16 C12 C C sing 1.38 N Y
6 C17 C11 C C doub 1.38 N Y
7 C12 C8 C C doub 1.4 N Y
8 O9 C6 O C doub 1.22 N N
9 C11 C8 C C sing 1.4 N Y
10 C8 C3 C C sing 1.47 N N
11 C6 O13 C O sing 1.35 N N
12 C6 C1 C C sing 1.47 N N
13 C3 C1 C C doub 1.39 N Y
14 C3 O5 C O sing 1.34 N Y
15 C1 C2 C C sing 1.48 N Y
16 O5 C4 O C sing 1.34 N Y
17 C2 C4 C C doub 1.36 N Y
18 C2 C7 C C sing 1.47 N N
19 C7 O10 C O doub 1.22 N N
20 C7 O14 C O sing 1.35 N N
21 C4 H1 C H sing 1.08 N N
22 C11 H2 C H sing 1.08 N N
23 C12 H3 C H sing 1.08 N N
24 C16 H4 C H sing 1.08 N N
25 C17 H5 C H sing 1.08 N N
26 C19 H6 C H sing 1.09 N N
27 C19 H7 C H sing 1.09 N N
28 C19 H8 C H sing 1.09 N N
29 O13 H9 O H sing 0.97 N N
30 O14 H10 O H sing 0.97 N N



93V : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
93V 5pzq Open in New Window Bound ligand 4 1