Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

9UJ : Summary

Code

9UJ

One-letter code

X

Molecule name

(2R,4R)-2-(2-chlorophenyl)-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]carbonyl-1,3-thiazolidine-4-carboxylic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (2~{R},4~{R})-2-(2-chlorophenyl)-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]carbonyl-1,3-thiazolidine-4-carboxylic acid

Formula

C22 H19 Cl N2 O4 S

Formal charge

0

Molecular weight

442.915 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cc1onc(C)c1c2ccc(cc2)C(=O)N3[CH](CS[CH]3c4ccccc4Cl)C(O)=O
SMILES OpenEye OEToolkits 2.0.7 Cc1c(c(on1)C)c2ccc(cc2)C(=O)N3C(CSC3c4ccccc4Cl)C(=O)O
Canonical SMILES CACTVS 3.385 Cc1onc(C)c1c2ccc(cc2)C(=O)N3[C@@H](CS[C@@H]3c4ccccc4Cl)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1c(c(on1)C)c2ccc(cc2)C(=O)N3[C@@H](CS[C@@H]3c4ccccc4Cl)C(=O)O

IUPAC InChI

InChI=1S/C22H19ClN2O4S/c1-12-19(13(2)29-24-12)14-7-9-15(10-8-14)20(26)25-18(22(27)28)11-30-21(25)16-5-3-4-6-17(16)23/h3-10,18,21H,11H2,1-2H3,(H,27,28)/t18-,21+/m0/s1

IUPAC InChI key

RZAMDGBOOPJHJQ-GHTZIAJQSA-N
9UJ

wwPDB Information

Atom count

49 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-04-20

Last modified at

2024-01-19

Status

Released

Obsoleted

Not Assigned



9UJ : Atoms of Molecule

Total Number of Atoms: 49
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C09 C C1 R N N 0 -3.968 0.67 -0.491
2 C10 C C2 R N N 0 -2.033 -0.835 -0.82
3 C11 C C3 N N N 0 -4.602 -0.654 0.019
4 C12 C C4 N Y N 0 -1.118 -1.302 0.282
5 C13 C C5 N N N 0 -1.677 1.565 -0.349
6 C14 C C6 N N N 0 -4.329 1.794 0.446
7 C15 C C7 N Y N 0 -0.221 1.335 -0.272
8 C16 C C8 N Y N 0 -0.11 -2.209 0.006
9 C17 C C9 N Y N 0 -1.282 -0.821 1.567
10 C18 C C10 N Y N 0 0.333 0.175 -0.819
11 C19 C C11 N Y N 0 0.605 2.28 0.343
12 C20 C C12 N Y N 0 2.514 0.903 -0.127
13 C21 C C13 N Y N 0 0.729 -2.638 1.019
14 C22 C C14 N Y N 0 -0.443 -1.25 2.578
15 C23 C C15 N Y N 0 1.691 -0.039 -0.746
16 C24 C C16 N Y N 0 1.962 2.065 0.414
17 C25 C C17 N Y N 0 3.976 0.672 -0.049
18 C26 C C18 N Y N 0 0.561 -2.161 2.305
19 C27 C C19 N Y N 0 4.641 -0.316 0.623
20 C28 C C20 N Y N 0 5.019 1.422 -0.662
21 C29 C C21 N N N 0 4.029 -1.415 1.454
22 C30 C C22 N N N 0 4.865 2.637 -1.539
23 N07 N N1 N N N 0 -2.514 0.527 -0.542
24 N08 N N2 N Y N 0 6.133 0.848 -0.314
25 O03 O O1 N N N 0 -3.702 1.956 1.466
26 O04 O O2 N N N 0 -2.122 2.692 -0.238
27 O05 O O3 N N N 0 -5.348 2.615 0.147
28 O06 O O4 N Y N 0 5.945 -0.112 0.395
29 S02 S S1 N N N 0 -3.547 -1.871 -0.875
30 CL01 CL CL1 N N N 0 0.1 -2.808 -1.609
31 H1 H H1 N N N 0 -4.346 0.894 -1.488
32 H2 H H2 N N N 0 -1.516 -0.865 -1.78
33 H3 H H3 N N N 0 -4.496 -0.754 1.099
34 H4 H H4 N N N 0 -5.646 -0.735 -0.283
35 H5 H H5 N N N 0 -2.066 -0.11 1.782
36 H6 H H6 N N N 0 -0.303 -0.554 -1.298
37 H7 H H7 N N N 0 0.178 3.18 0.762
38 H8 H H8 N N N 0 1.516 -3.346 0.804
39 H9 H H9 N N N 0 -0.571 -0.873 3.582
40 H10 H H10 N N N 0 2.119 -0.936 -1.169
41 H11 H H11 N N N 0 2.6 2.795 0.889
42 H12 H H12 N N N 0 1.216 -2.496 3.095
43 H13 H H13 N N N 0 3.83 -2.281 0.822
44 H14 H H14 N N N 0 4.719 -1.696 2.25
45 H15 H H15 N N N 0 3.095 -1.062 1.891
46 H16 H H16 N N N 0 4.88 3.535 -0.922
47 H17 H H17 N N N 0 5.685 2.675 -2.256
48 H18 H H18 N N N 0 3.917 2.581 -2.075
49 H19 H H19 N N N 0 -5.542 3.321 0.779



9UJ : Chemical Bonds

Total Number of Bonds: 52
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O03 C14 O C doub 1.21 N N
2 C14 O05 C O sing 1.34 N N
3 C14 C09 C C sing 1.51 N N
4 C09 C11 C C sing 1.55 N N
5 C09 N07 C N sing 1.46 N N
6 O04 C13 O C doub 1.22 N N
7 C11 S02 C S sing 1.84 N N
8 C13 N07 C N sing 1.35 N N
9 C13 C15 C C sing 1.48 N N
10 N07 C10 N C sing 1.47 N N
11 S02 C10 S C sing 1.84 N N
12 CL01 C16 CL C sing 1.74 N N
13 C15 C19 C C doub 1.4 N Y
14 C15 C18 C C sing 1.4 N Y
15 C10 C12 C C sing 1.51 N N
16 C19 C24 C C sing 1.38 N Y
17 C16 C12 C C doub 1.38 N Y
18 C16 C21 C C sing 1.38 N Y
19 C18 C23 C C doub 1.38 N Y
20 C12 C17 C C sing 1.38 N Y
21 C24 C20 C C doub 1.4 N Y
22 C21 C26 C C doub 1.38 N Y
23 C17 C22 C C doub 1.38 N Y
24 C23 C20 C C sing 1.4 N Y
25 C20 C25 C C sing 1.48 N N
26 C26 C22 C C sing 1.38 N Y
27 C30 C28 C C sing 1.51 N N
28 C25 C28 C C sing 1.42 N Y
29 C25 C27 C C doub 1.37 N Y
30 C28 N08 C N doub 1.3 N Y
31 C27 C29 C C sing 1.51 N N
32 C27 O06 C O sing 1.34 N Y
33 N08 O06 N O sing 1.21 N Y
34 C09 H1 C H sing 1.09 N N
35 C10 H2 C H sing 1.09 N N
36 C11 H3 C H sing 1.09 N N
37 C11 H4 C H sing 1.09 N N
38 C17 H5 C H sing 1.08 N N
39 C18 H6 C H sing 1.08 N N
40 C19 H7 C H sing 1.08 N N
41 C21 H8 C H sing 1.08 N N
42 C22 H9 C H sing 1.08 N N
43 C23 H10 C H sing 1.08 N N
44 C24 H11 C H sing 1.08 N N
45 C26 H12 C H sing 1.08 N N
46 C29 H13 C H sing 1.09 N N
47 C29 H14 C H sing 1.09 N N
48 C29 H15 C H sing 1.09 N N
49 C30 H16 C H sing 1.09 N N
50 C30 H17 C H sing 1.09 N N
51 C30 H18 C H sing 1.09 N N
52 O05 H19 O H sing 0.97 N N



9UJ : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
9UJ 8j22 Open in New Window Bound ligand 1 1