Chemical Components in the PDB

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63X : Summary

Code

63X

One-letter code

X

Molecule name

Mofezolac

Synonyms

[3,4-bis(4-methoxyphenyl)-1,2-oxazol-5-yl]acetic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 [3,4-bis(4-methoxyphenyl)-1,2-oxazol-5-yl]acetic acid
OpenEye OEToolkits 2.0.6 2-[3,4-bis(4-methoxyphenyl)-1,2-oxazol-5-yl]ethanoic acid

Formula

C19 H17 N O5

Formal charge

0

Molecular weight

339.342 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c3(OC)ccc(c2c(CC(O)=O)onc2c1ccc(OC)cc1)cc3
SMILES CACTVS 3.385 COc1ccc(cc1)c2noc(CC(O)=O)c2c3ccc(OC)cc3
SMILES OpenEye OEToolkits 2.0.6 COc1ccc(cc1)c2c(onc2c3ccc(cc3)OC)CC(=O)O
Canonical SMILES CACTVS 3.385 COc1ccc(cc1)c2noc(CC(O)=O)c2c3ccc(OC)cc3
Canonical SMILES OpenEye OEToolkits 2.0.6 COc1ccc(cc1)c2c(onc2c3ccc(cc3)OC)CC(=O)O

IUPAC InChI

InChI=1S/C19H17NO5/c1-23-14-7-3-12(4-8-14)18-16(11-17(21)22)25-20-19(18)13-5-9-15(24-2)10-6-13/h3-10H,11H2,1-2H3,(H,21,22)

IUPAC InChI key

DJEIHHYCDCTAAH-UHFFFAOYSA-N
63X

wwPDB Information

Atom count

42 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-01-22

Last modified at

2021-03-13

Status

Released

Obsoleted

Not Assigned



63X : Atoms of Molecule

Total Number of Atoms: 42
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C15 C C1 N Y N 0 -1.094 -3.299 -0.26
2 C14 C C2 N Y N 0 -1.386 -2.64 -1.446
3 C20 C C3 N N N 0 6.062 -0.878 -0.234
4 C6 C C4 N Y N 0 1.68 1.407 -0.09
5 C9 C C5 N Y N 0 4.312 0.639 0.302
6 C3 C C6 N Y N 0 -1.93 1.836 -0.615
7 C10 C C7 N Y N 0 3.803 1.74 0.979
8 C7 C C8 N Y N 0 2.194 0.302 -0.768
9 C8 C C9 N Y N 0 3.504 -0.077 -0.571
10 C5 C C10 N Y N 0 -0.91 0.948 -0.43
11 C12 C C11 N Y N 0 -0.974 -0.534 -0.371
12 C11 C C12 N Y N 0 2.493 2.124 0.786
13 C16 C C13 N Y N 0 -0.747 -2.575 0.872
14 C22 C C14 N N N 0 -3.388 1.505 -0.804
15 O1 O O1 N Y N 0 -1.384 3.059 -0.589
16 N2 N N1 N Y N 0 -0.189 3.042 -0.422
17 C4 C C15 N Y N 0 0.272 1.821 -0.304
18 C13 C C16 N Y N 0 -1.327 -1.263 -1.504
19 C17 C C17 N Y N 0 -0.687 -1.198 0.821
20 O18 O O2 N N N 0 5.603 0.263 0.494
21 O19 O O3 N N N 0 -1.153 -4.656 -0.206
22 C21 C C18 N N N 0 -0.84 -5.269 1.046
23 C23 C C19 N N N 0 -4.071 1.46 0.538
24 O24 O O4 N N N 0 -5.382 1.182 0.615
25 O25 O O5 N N N 0 -3.439 1.675 1.545
26 H1 H H1 N N N 0 -1.66 -3.206 -2.324
27 H2 H H2 N N N 0 7.107 -1.069 0.011
28 H3 H H3 N N N 0 5.461 -1.746 0.036
29 H4 H H4 N N N 0 5.968 -0.688 -1.303
30 H5 H H5 N N N 0 4.434 2.295 1.658
31 H6 H H6 N N N 0 1.566 -0.256 -1.447
32 H7 H H7 N N N 0 3.903 -0.933 -1.096
33 H8 H H8 N N N 0 2.098 2.98 1.312
34 H9 H H9 N N N 0 -0.525 -3.09 1.795
35 H10 H H10 N N N 0 -3.856 2.269 -1.425
36 H11 H H11 N N N 0 -3.48 0.534 -1.291
37 H12 H H12 N N N 0 -1.55 -0.751 -2.429
38 H13 H H13 N N N 0 -0.413 -0.635 1.701
39 H14 H H14 N N N 0 -0.925 -6.352 0.952
40 H15 H H15 N N N 0 0.178 -5.008 1.334
41 H16 H H16 N N N 0 -1.535 -4.915 1.808
42 H17 H H17 N N N 0 -5.776 1.165 1.498



63X : Chemical Bonds

Total Number of Bonds: 44
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O1 N2 O N sing 1.21 N Y
2 O1 C3 O C sing 1.34 N Y
3 N2 C4 N C doub 1.31 N Y
4 O25 C23 O C doub 1.21 N N
5 C3 C22 C C sing 1.51 N N
6 C3 C5 C C doub 1.36 N Y
7 C22 C23 C C sing 1.51 N N
8 C23 O24 C O sing 1.34 N N
9 C4 C6 C C sing 1.48 N N
10 C4 C5 C C sing 1.47 N Y
11 C7 C8 C C doub 1.38 N Y
12 C7 C6 C C sing 1.39 N Y
13 C8 C9 C C sing 1.39 N Y
14 C6 C11 C C doub 1.39 N Y
15 C5 C12 C C sing 1.48 N N
16 C9 O18 C O sing 1.36 N N
17 C9 C10 C C doub 1.39 N Y
18 C11 C10 C C sing 1.38 N Y
19 O18 C20 O C sing 1.43 N N
20 C12 C13 C C doub 1.39 N Y
21 C12 C17 C C sing 1.39 N Y
22 C13 C14 C C sing 1.38 N Y
23 C17 C16 C C doub 1.38 N Y
24 C14 C15 C C doub 1.39 N Y
25 C16 C15 C C sing 1.39 N Y
26 C15 O19 C O sing 1.36 N N
27 O19 C21 O C sing 1.43 N N
28 C14 H1 C H sing 1.08 N N
29 C20 H2 C H sing 1.09 N N
30 C20 H3 C H sing 1.09 N N
31 C20 H4 C H sing 1.09 N N
32 C10 H5 C H sing 1.08 N N
33 C7 H6 C H sing 1.08 N N
34 C8 H7 C H sing 1.08 N N
35 C11 H8 C H sing 1.08 N N
36 C16 H9 C H sing 1.08 N N
37 C22 H10 C H sing 1.09 N N
38 C22 H11 C H sing 1.09 N N
39 C13 H12 C H sing 1.08 N N
40 C17 H13 C H sing 1.08 N N
41 C21 H14 C H sing 1.09 N N
42 C21 H15 C H sing 1.09 N N
43 C21 H16 C H sing 1.09 N N
44 O24 H17 O H sing 0.97 N N



63X : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
63X 5wbe Open in New Window Bound ligand 2 1