Chemical Components in the PDB

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K64 : Summary

Code

K64

One-letter code

X

Molecule name

3-[2-HYDROXY-3-(3-HYDROXY-2-METHYL-BENZOYLAMINO)-4-PHENYL-BUTYRYL]-5,5- DIMETHYL-THIAZOLIDINE-4-CARBOXYLIC ACID 2-METHYL-BENZYLAMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 (4R)-3-[(1R,3S)-1-hydroxy-3-{[(3-hydroxy-2-methylphenyl)carbonyl]amino}-2-oxo-4-phenylbutyl]-5,5-dimethyl-N-(2-methylbenzyl)-1,3-thiazolidine-4-carboxamide
OpenEye OEToolkits 1.5.0 (3R,4R)-3-[(3S)-1-hydroxy-3-[(3-hydroxy-2-methyl-phenyl)carbonylamino]-2-oxo-4-phenyl-butyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide

Formula

C32 H37 N3 O5 S

Formal charge

0

Molecular weight

575.718 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(NCc1ccccc1C)C4N(C(O)C(=O)C(NC(=O)c2cccc(O)c2C)Cc3ccccc3)CSC4(C)C
SMILES CACTVS 3.341 Cc1ccccc1CNC(=O)[CH]2N(CSC2(C)C)[CH](O)C(=O)[CH](Cc3ccccc3)NC(=O)c4cccc(O)c4C
SMILES OpenEye OEToolkits 1.5.0 Cc1ccccc1CNC(=O)C2C(SCN2C(C(=O)C(Cc3ccccc3)NC(=O)c4cccc(c4C)O)O)(C)C
Canonical SMILES CACTVS 3.341 Cc1ccccc1CNC(=O)[C@H]2N(CSC2(C)C)[C@H](O)C(=O)[C@H](Cc3ccccc3)NC(=O)c4cccc(O)c4C
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1ccccc1CNC(=O)[C@@H]2C(SC[N@]2C(C(=O)[C@H](Cc3ccccc3)NC(=O)c4cccc(c4C)O)O)(C)C

IUPAC InChI

InChI=1S/C32H37N3O5S/c1-20-11-8-9-14-23(20)18-33-30(39)28-32(3,4)41-19-35(28)31(40)27(37)25(17-22-12-6-5-7-13-22)34-29(38)24-15-10-16-26(36)21(24)2/h5-16,25,28,31,36,40H,17-19H2,1-4H3,(H,33,39)(H,34,38)/t25-,28+,31+/m0/s1

IUPAC InChI key

WPVYXAHRMQZVED-BOBPPRSMSA-N
K64

wwPDB Information

Atom count

78 (41 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2002-10-14

Last modified at

2021-03-13

Status

Released

Obsoleted

Not Assigned



K64 : Atoms of Molecule

Total Number of Atoms: 78
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C1 C C1 N Y N 0 -7.171 -2.291 2.428
2 C2 C C2 N Y N 0 -6.197 -1.514 3.027
3 C3 C C3 N Y N 0 -5.174 -0.979 2.272
4 C4 C C4 N Y N 0 -5.12 -1.223 0.899
5 C5 C C5 N Y N 0 -6.106 -2.003 0.295
6 C6 C C6 N Y N 0 -7.126 -2.539 1.063
7 C9 C C9 N N N 0 -6.055 -2.271 -1.187
8 C13 C C13 N N N 0 -4.024 -0.652 0.087
9 N14 N N14 N N N 0 -3.011 0.004 0.687
10 C15 C C15 S N N 0 -1.926 0.57 -0.118
11 C16 C C16 N N N 0 -2.332 1.957 -0.619
12 C17 C C17 N N N 0 -0.683 0.685 0.726
13 C19 C C19 R N N 0 0.675 0.694 0.07
14 N20 N N20 N N N 0 1.638 1.373 0.948
15 C21 C C21 R N N 0 2.956 1.212 0.33
16 C22 C C22 N N N 0 3.92 2.387 0.609
17 S23 S S23 N N N 0 2.827 3.572 1.497
18 C24 C C24 N N N 0 1.215 2.802 1.023
19 C27 C C27 N Y N 0 -3.493 1.826 -1.571
20 C30 C C30 N Y N 0 -4.789 1.874 -1.092
21 C31 C C31 N Y N 0 -5.854 1.754 -1.965
22 C32 C C32 N Y N 0 -5.623 1.587 -3.318
23 C33 C C33 N Y N 0 -4.328 1.541 -3.798
24 C34 C C34 N Y N 0 -3.263 1.665 -2.925
25 O41 O O41 N N N 0 -0.774 0.77 1.927
26 O44 O O44 N N N 0 0.597 1.386 -1.177
27 C45 C C45 N N N 0 5.083 1.942 1.497
28 C49 C C49 N N N 0 4.433 2.991 -0.7
29 C53 C C53 N N N 0 3.58 -0.057 0.85
30 N55 N N55 N N N 0 4.563 -0.659 0.153
31 C56 C C56 N N N 0 5.17 -1.893 0.659
32 O57 O O57 N N N 0 3.198 -0.536 1.897
33 O60 O O60 N N N 0 -8.086 -3.304 0.479
34 O62 O O62 N N N 0 -4.037 -0.774 -1.123
35 C63 C C63 N Y N 0 6.235 -2.359 -0.3
36 C66 C C66 N Y N 0 5.96 -3.371 -1.201
37 C67 C C67 N Y N 0 6.936 -3.798 -2.081
38 C68 C C68 N Y N 0 8.188 -3.211 -2.062
39 C69 C C69 N Y N 0 8.462 -2.197 -1.164
40 C70 C C70 N Y N 0 7.485 -1.769 -0.285
41 C75 C C75 N N N 0 7.784 -0.663 0.694
42 H33 H H33 N N N 0 -7.97 -2.707 3.024
43 H32 H H32 N N N 0 -6.238 -1.325 4.09
44 H31 H H31 N N N 0 -4.415 -0.373 2.744
45 H35 H H35 N N N 0 -6.508 -1.437 -1.723
46 H36 H H36 N N N 0 -5.017 -2.383 -1.501
47 H37 H H37 N N N 0 -6.602 -3.187 -1.41
48 H30 H H30 N N N 0 -3.001 0.101 1.652
49 H22 H H22 N N N 0 -1.728 -0.081 -0.97
50 H23 H H23 N N N 0 -2.625 2.578 0.227
51 H24 H H24 N N N 0 -1.49 2.418 -1.135
52 H20 H H20 N N N 0 1.001 -0.332 -0.103
53 H11 H H11 N N N 0 2.825 1.118 -0.748
54 H12 H H12 N N N 0 0.87 3.167 0.056
55 H13 H H13 N N N 0 0.46 2.954 1.795
56 H25 H H25 N N N 0 -4.969 2.004 -0.035
57 H26 H H26 N N N 0 -6.866 1.791 -1.591
58 H27 H H27 N N N 0 -6.455 1.493 -4.0
59 H28 H H28 N N N 0 -4.147 1.41 -4.854
60 H29 H H29 N N N 0 -2.25 1.628 -3.299
61 H21 H H21 N N N 0 -0.074 0.933 -1.707
62 H14 H H14 N N N 0 4.692 1.478 2.403
63 H15 H H15 N N N 0 5.699 1.223 0.957
64 H16 H H16 N N N 0 5.688 2.809 1.765
65 H17 H H17 N N N 0 5.023 3.881 -0.483
66 H18 H H18 N N N 0 5.055 2.261 -1.218
67 H19 H H19 N N N 0 3.587 3.26 -1.332
68 H10 H H10 N N N 0 4.869 -0.276 -0.684
69 H8 H H8 N N N 0 4.404 -2.663 0.753
70 H9 H H9 N N N 0 5.617 -1.704 1.635
71 H34 H H34 N N N 0 -8.793 -2.704 0.205
72 H7 H H7 N N N 0 4.982 -3.829 -1.216
73 H6 H H6 N N N 0 6.722 -4.59 -2.783
74 H5 H H5 N N N 0 8.951 -3.545 -2.749
75 H4 H H4 N N N 0 9.44 -1.738 -1.15
76 H1 H H1 N N N 0 7.541 0.299 0.241
77 H2 H H2 N N N 0 7.185 -0.802 1.594
78 H3 H H3 N N N 0 8.842 -0.684 0.954



K64 : Chemical Bonds

Total Number of Bonds: 81
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C1 C2 C C doub 1.38 N Y
2 C1 C6 C C sing 1.39 N Y
3 C1 H33 C H sing 1.08 N N
4 C2 C3 C C sing 1.38 N Y
5 C2 H32 C H sing 1.08 N N
6 C3 C4 C C doub 1.4 N Y
7 C3 H31 C H sing 1.08 N N
8 C4 C5 C C sing 1.39 N Y
9 C4 C13 C C sing 1.48 N N
10 C5 C6 C C doub 1.38 N Y
11 C5 C9 C C sing 1.51 N N
12 C6 O60 C O sing 1.36 N N
13 C9 H35 C H sing 1.09 N N
14 C9 H36 C H sing 1.09 N N
15 C9 H37 C H sing 1.09 N N
16 C13 N14 C N sing 1.35 N N
17 C13 O62 C O doub 1.22 N N
18 N14 C15 N C sing 1.46 N N
19 N14 H30 N H sing 0.97 N N
20 C15 C16 C C sing 1.53 N N
21 C15 C17 C C sing 1.51 N N
22 C15 H22 C H sing 1.09 N N
23 C16 C27 C C sing 1.51 N N
24 C16 H23 C H sing 1.09 N N
25 C16 H24 C H sing 1.09 N N
26 C17 C19 C C sing 1.51 N N
27 C17 O41 C O doub 1.21 N N
28 C19 N20 C N sing 1.47 N N
29 C19 O44 C O sing 1.43 N N
30 C19 H20 C H sing 1.09 N N
31 N20 C21 N C sing 1.46 N N
32 N20 C24 N C sing 1.49 N N
33 C21 C22 C C sing 1.55 N N
34 C21 C53 C C sing 1.51 N N
35 C21 H11 C H sing 1.09 N N
36 C22 S23 C S sing 1.84 N N
37 C22 C45 C C sing 1.53 N N
38 C22 C49 C C sing 1.53 N N
39 S23 C24 S C sing 1.85 N N
40 C24 H12 C H sing 1.09 N N
41 C24 H13 C H sing 1.09 N N
42 C27 C30 C C doub 1.38 N Y
43 C27 C34 C C sing 1.38 N Y
44 C30 C31 C C sing 1.38 N Y
45 C30 H25 C H sing 1.08 N N
46 C31 C32 C C doub 1.38 N Y
47 C31 H26 C H sing 1.08 N N
48 C32 C33 C C sing 1.38 N Y
49 C32 H27 C H sing 1.08 N N
50 C33 C34 C C doub 1.38 N Y
51 C33 H28 C H sing 1.08 N N
52 C34 H29 C H sing 1.08 N N
53 O44 H21 O H sing 0.97 N N
54 C45 H14 C H sing 1.09 N N
55 C45 H15 C H sing 1.09 N N
56 C45 H16 C H sing 1.09 N N
57 C49 H17 C H sing 1.09 N N
58 C49 H18 C H sing 1.09 N N
59 C49 H19 C H sing 1.09 N N
60 C53 N55 C N sing 1.35 N N
61 C53 O57 C O doub 1.21 N N
62 N55 C56 N C sing 1.47 N N
63 N55 H10 N H sing 0.97 N N
64 C56 C63 C C sing 1.51 N N
65 C56 H8 C H sing 1.09 N N
66 C56 H9 C H sing 1.09 N N
67 O60 H34 O H sing 0.97 N N
68 C63 C66 C C doub 1.38 N Y
69 C63 C70 C C sing 1.38 N Y
70 C66 C67 C C sing 1.38 N Y
71 C66 H7 C H sing 1.08 N N
72 C67 C68 C C doub 1.38 N Y
73 C67 H6 C H sing 1.08 N N
74 C68 C69 C C sing 1.38 N Y
75 C68 H5 C H sing 1.08 N N
76 C69 C70 C C doub 1.38 N Y
77 C69 H4 C H sing 1.08 N N
78 C70 C75 C C sing 1.51 N N
79 C75 H1 C H sing 1.09 N N
80 C75 H2 C H sing 1.09 N N
81 C75 H3 C H sing 1.09 N N



K64 : Used in PDB Entries

Total Number of PDB Entries: 0
Ligand Code PDB Entry ID Type Total Distinct