Chemical Components in the PDB

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6KZ : Summary

Code

6KZ

One-letter code

X

Molecule name

N-[(2S)-4-methyl-1-oxidanylidene-1-[[(1R,2S)-1-oxidanyl-1-(5-phenyl-1,2,4-oxadiazol-3-yl)butan-2-yl]amino]pentan-2-yl]morpholine-4-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(1R,2S)-1-hydroxy-1-(5-phenyl-1,2,4-oxadiazol-3-yl)butan-2-yl]-N~2~-(morpholin-4-ylcarbonyl)-L-leucinamide
OpenEye OEToolkits 1.9.2 N-[(2S)-4-methyl-1-oxidanylidene-1-[[(1R,2S)-1-oxidanyl-1-(5-phenyl-1,2,4-oxadiazol-3-yl)butan-2-yl]amino]pentan-2-yl]morpholine-4-carboxamide

Formula

C23 H33 N5 O5

Formal charge

0

Molecular weight

459.539 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(N1CCOCC1)NC(C(=O)NC(C(O)c2nc(on2)c3ccccc3)CC)CC(C)C
SMILES CACTVS 3.385 CC[CH](NC(=O)[CH](CC(C)C)NC(=O)N1CCOCC1)[CH](O)c2noc(n2)c3ccccc3
SMILES OpenEye OEToolkits 1.9.2 CCC(C(c1nc(on1)c2ccccc2)O)NC(=O)C(CC(C)C)NC(=O)N3CCOCC3
Canonical SMILES CACTVS 3.385 CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)N1CCOCC1)[C@@H](O)c2noc(n2)c3ccccc3
Canonical SMILES OpenEye OEToolkits 1.9.2 CC[C@@H]([C@H](c1nc(on1)c2ccccc2)O)NC(=O)[C@H](CC(C)C)NC(=O)N3CCOCC3

IUPAC InChI

InChI=1S/C23H33N5O5/c1-4-17(19(29)20-26-22(33-27-20)16-8-6-5-7-9-16)24-21(30)18(14-15(2)3)25-23(31)28-10-12-32-13-11-28/h5-9,15,17-19,29H,4,10-14H2,1-3H3,(H,24,30)(H,25,31)/t17-,18-,19+/m0/s1

IUPAC InChI key

SEDXNAIXMHPLCI-GBESFXJTSA-N
6KZ

wwPDB Information

Atom count

66 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-12-06

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned



6KZ : Atoms of Molecule

Total Number of Atoms: 66
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C3 C C3 N N N 0 -6.298 -0.863 0.057
2 C2 C C2 N N N 0 -6.596 -2.338 -0.239
3 O1 O O1 N N N 0 -6.458 -2.573 -1.642
4 C6 C C6 N N N 0 -5.139 -2.349 -2.147
5 C5 C C5 N N N 0 -4.767 -0.875 -1.949
6 N4 N N4 N N N 0 -4.995 -0.524 -0.538
7 C7 C C7 N N N 0 -4.04 0.09 0.188
8 O28 O O28 N N N 0 -4.278 0.454 1.323
9 N8 N N8 N N N 0 -2.82 0.301 -0.345
10 C9 C C9 S N N 0 -1.746 0.858 0.481
11 C27 C C27 N N N 0 -1.054 -0.271 1.247
12 C31 C C31 N N N 0 -2.042 -0.897 2.235
13 C33 C C33 N N N 0 -1.39 -2.105 2.911
14 C32 C C32 N N N 0 -2.426 0.137 3.296
15 C10 C C10 N N N 0 -0.743 1.554 -0.402
16 O29 O O29 N N N 0 -0.908 1.582 -1.604
17 N11 N N11 N N N 0 0.339 2.145 0.143
18 C12 C C12 S N N 0 1.314 2.821 -0.716
19 C13 C C13 N N N 0 0.85 4.254 -0.986
20 C14 C C14 N N N 0 -0.449 4.225 -1.794
21 C15 C C15 R N N 0 2.675 2.85 -0.017
22 O30 O O30 N N N 0 2.56 3.555 1.221
23 C16 C C16 N Y N 0 3.133 1.439 0.249
24 N20 N N20 N Y N 0 4.087 0.775 -0.423
25 N17 N N17 N Y N 0 2.68 0.646 1.175
26 O18 O O18 N Y N 0 3.25 -0.424 1.134
27 C19 C C19 N Y N 0 4.156 -0.416 0.144
28 C21 C C21 N Y N 0 5.059 -1.523 -0.235
29 C22 C C22 N Y N 0 5.017 -2.731 0.462
30 C23 C C23 N Y N 0 5.863 -3.761 0.103
31 H15 H H15 N N N 0 3.401 3.353 -0.656
32 C24 C C24 N Y N 0 6.75 -3.597 -0.946
33 C25 C C25 N Y N 0 6.797 -2.402 -1.641
34 C26 C C26 N Y N 0 5.953 -1.366 -1.295
35 H31C H H31C N N N 0 -7.075 -0.237 -0.38
36 H32C H H32C N N N 0 -6.261 -0.705 1.135
37 H21C H H21C N N N 0 -5.893 -2.967 0.307
38 H22C H H22C N N N 0 -7.614 -2.573 0.072
39 H61C H H61C N N N 0 -4.431 -2.979 -1.608
40 H62C H H62C N N N 0 -5.11 -2.592 -3.209
41 H51C H H51C N N N 0 -3.717 -0.725 -2.199
42 H52C H H52C N N N 0 -5.391 -0.25 -2.588
43 H8 H H8 N N N 0 -2.653 0.084 -1.276
44 H9 H H9 N N N 0 -2.165 1.573 1.188
45 H271 H H271 N N N 0 -0.713 -1.031 0.545
46 H272 H H272 N N N 0 -0.2 0.13 1.793
47 H31 H H31 N N N 0 -2.936 -1.218 1.7
48 H331 H H331 N N N 0 -0.496 -1.783 3.446
49 H332 H H332 N N N 0 -2.093 -2.55 3.615
50 H333 H H333 N N N 0 -1.117 -2.841 2.156
51 H321 H H321 N N N 0 -2.89 0.997 2.813
52 H322 H H322 N N N 0 -3.129 -0.309 3.999
53 H323 H H323 N N N 0 -1.532 0.458 3.83
54 H11 H H11 N N N 0 0.472 2.123 1.103
55 H12 H H12 N N N 0 1.402 2.284 -1.66
56 H131 H H131 N N N 0 0.677 4.764 -0.038
57 H132 H H132 N N N 0 1.617 4.785 -1.55
58 H141 H H141 N N N 0 -0.78 5.245 -1.986
59 H142 H H142 N N N 0 -0.276 3.714 -2.741
60 H143 H H143 N N N 0 -1.216 3.694 -1.23
61 H30 H H30 N N N 0 1.93 3.162 1.84
62 H22 H H22 N N N 0 4.325 -2.86 1.281
63 H26 H H26 N N N 0 5.988 -0.435 -1.841
64 H23 H H23 N N N 0 5.831 -4.696 0.642
65 H24 H H24 N N N 0 7.41 -4.406 -1.222
66 H25 H H25 N N N 0 7.493 -2.28 -2.458



6KZ : Chemical Bonds

Total Number of Bonds: 68
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C3 C2 C C sing 1.53 N N
2 C3 N4 C N sing 1.47 N N
3 C2 O1 C O sing 1.43 N N
4 O1 C6 O C sing 1.43 N N
5 C6 C5 C C sing 1.53 N N
6 C5 N4 C N sing 1.47 N N
7 N4 C7 N C sing 1.35 N N
8 C7 O28 C O doub 1.22 N N
9 C7 N8 C N sing 1.35 N N
10 N8 C9 N C sing 1.46 N N
11 C9 C27 C C sing 1.53 N N
12 C9 C10 C C sing 1.51 N N
13 C27 C31 C C sing 1.53 N N
14 C31 C33 C C sing 1.53 N N
15 C31 C32 C C sing 1.53 N N
16 C10 O29 C O doub 1.21 N N
17 C10 N11 C N sing 1.35 N N
18 N11 C12 N C sing 1.46 N N
19 C12 C13 C C sing 1.53 N N
20 C12 C15 C C sing 1.53 N N
21 C13 C14 C C sing 1.53 N N
22 C15 O30 C O sing 1.43 N N
23 C15 C16 C C sing 1.51 N N
24 C16 N20 C N sing 1.34 N Y
25 C16 N17 C N doub 1.3 N Y
26 N20 C19 N C doub 1.32 N Y
27 N17 O18 N O sing 1.21 N Y
28 O18 C19 O C sing 1.34 N Y
29 C19 C21 C C sing 1.48 N N
30 C21 C22 C C sing 1.4 N Y
31 C21 C26 C C doub 1.4 N Y
32 C22 C23 C C doub 1.38 N Y
33 C23 C24 C C sing 1.38 N Y
34 C24 C25 C C doub 1.38 N Y
35 C25 C26 C C sing 1.38 N Y
36 C15 H15 C H sing 1.09 N N
37 C3 H31C C H sing 1.09 N N
38 C3 H32C C H sing 1.09 N N
39 C2 H21C C H sing 1.09 N N
40 C2 H22C C H sing 1.09 N N
41 C6 H61C C H sing 1.09 N N
42 C6 H62C C H sing 1.09 N N
43 C5 H51C C H sing 1.09 N N
44 C5 H52C C H sing 1.09 N N
45 N8 H8 N H sing 0.97 N N
46 C9 H9 C H sing 1.09 N N
47 C27 H271 C H sing 1.09 N N
48 C27 H272 C H sing 1.09 N N
49 C31 H31 C H sing 1.09 N N
50 C33 H331 C H sing 1.09 N N
51 C33 H332 C H sing 1.09 N N
52 C33 H333 C H sing 1.09 N N
53 C32 H321 C H sing 1.09 N N
54 C32 H322 C H sing 1.09 N N
55 C32 H323 C H sing 1.09 N N
56 N11 H11 N H sing 0.97 N N
57 C12 H12 C H sing 1.09 N N
58 C13 H131 C H sing 1.09 N N
59 C13 H132 C H sing 1.09 N N
60 C14 H141 C H sing 1.09 N N
61 C14 H142 C H sing 1.09 N N
62 C14 H143 C H sing 1.09 N N
63 O30 H30 O H sing 0.97 N N
64 C22 H22 C H sing 1.08 N N
65 C26 H26 C H sing 1.08 N N
66 C23 H23 C H sing 1.08 N N
67 C24 H24 C H sing 1.08 N N
68 C25 H25 C H sing 1.08 N N



6KZ : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
6KZ 4cia Open in New Window Bound ligand 1 1