Chemical Components in the PDB

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0MP : Summary

Code

0MP

One-letter code

X

Molecule name

N-((2S,3R)-1-(4-fluorophenyl)-3-hydroxy-4-((6'-neopentyl-3',4'-dihydrospiro[cyclobutane-1,2'-pyrano[2,3-b]pyridin]-4'-yl)amino)butan-2-yl)acetamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.7.6 N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(4-fluorophenyl)-3-oxidanyl-butan-2-yl]ethanamide

Formula

C28 H38 F N3 O3

Formal charge

0

Molecular weight

483.618 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.370 CC(=O)N[CH](Cc1ccc(F)cc1)[CH](O)CN[CH]2CC3(CCC3)Oc4ncc(CC(C)(C)C)cc24
SMILES OpenEye OEToolkits 1.7.6 CC(=O)NC(Cc1ccc(cc1)F)C(CNC2CC3(CCC3)Oc4c2cc(cn4)CC(C)(C)C)O
Canonical SMILES CACTVS 3.370 CC(=O)N[C@@H](Cc1ccc(F)cc1)[C@H](O)CN[C@H]2CC3(CCC3)Oc4ncc(CC(C)(C)C)cc24
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(=O)N[C@@H](Cc1ccc(cc1)F)[C@@H](CN[C@H]2CC3(CCC3)Oc4c2cc(cn4)CC(C)(C)C)O

IUPAC InChI

InChI=1S/C28H38FN3O3/c1-18(33)32-23(13-19-6-8-21(29)9-7-19)25(34)17-30-24-15-28(10-5-11-28)35-26-22(24)12-20(16-31-26)14-27(2,3)4/h6-9,12,16,23-25,30,34H,5,10-11,13-15,17H2,1-4H3,(H,32,33)/t23-,24-,25+/m0/s1

IUPAC InChI key

FBJQDUYQPYABBR-CCDWMCETSA-N
0MP

wwPDB Information

Atom count

73 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-03-02

Last modified at

2012-10-05

Status

Released

Obsoleted

Not Assigned



0MP : Atoms of Molecule

Total Number of Atoms: 73
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C1 C C1 N N N 0 3.22 -3.357 -0.09
2 C11 C C11 S N N 0 1.883 -1.286 0.17
3 C13 C C13 N N N 0 1.987 -2.607 -0.598
4 C14 C C14 N N N 0 4.624 2.829 0.91
5 C15 C C15 N N N 0 4.519 3.645 -0.38
6 C16 C C16 N N N 0 3.166 3.378 -1.043
7 C17 C C17 N N N 0 4.642 5.134 -0.053
8 C18 C C18 N N N 0 5.643 3.237 -1.334
9 C19 C C19 N Y N 0 -5.236 0.531 -0.707
10 C2 C C2 N N N 0 3.07 -3.884 1.342
11 C20 C C20 N Y N 0 -5.939 -0.33 -1.529
12 C21 C C21 N Y N 0 -7.242 -0.672 -1.219
13 C22 C C22 N Y N 0 -7.842 -0.153 -0.084
14 C23 C C23 N Y N 0 -7.136 0.708 0.739
15 C24 C C24 N Y N 0 -5.832 1.045 0.43
16 C25 C C25 S N N 0 -2.857 -0.099 -0.399
17 C26 C C26 R N N 0 -1.425 0.205 -0.844
18 C28 C C28 N N N 0 -0.454 -0.711 -0.096
19 C3 C C3 N N N 0 2.494 -5.169 0.722
20 C31 C C31 N N N 0 -3.815 0.903 -1.046
21 C33 C C33 N N N 0 -2.611 1.161 1.672
22 C35 C C35 N N N 0 -2.598 1.238 3.177
23 C4 C C4 N N N 0 3.285 -4.819 -0.55
24 C5 C C5 N Y N 0 4.41 -1.299 -0.0090
25 C6 C C6 N Y N 0 3.23 -0.613 0.222
26 C7 C C7 N Y N 0 3.283 0.74 0.522
27 C8 C C8 N Y N 0 4.521 1.361 0.587
28 C9 C C9 N Y N 0 5.659 0.616 0.35
29 F32 F F32 N N N 0 -9.115 -0.488 0.22
30 H1 H H1 N N N 0 2.349 -3.325 1.939
31 H10 H H10 N N N 0 3.814 3.11 1.585
32 H11 H H11 N N N 0 5.582 3.029 1.39
33 H12 H H12 N N N 0 5.576 5.313 0.479
34 H13 H H13 N N N 0 4.634 5.711 -0.978
35 H14 H H14 N N N 0 3.803 5.44 0.572
36 H15 H H15 N N N 0 5.556 2.176 -1.566
37 H16 H H16 N N N 0 5.569 3.818 -2.253
38 H17 H H17 N N N 0 6.607 3.427 -0.861
39 H18 H H18 N N N 0 2.366 3.571 -0.328
40 H19 H H19 N N N 0 3.048 4.034 -1.905
41 H2 H H2 N N N 0 4.02 -4.033 1.855
42 H20 H H20 N N N 0 3.119 2.339 -1.368
43 H21 H H21 N N N 0 2.377 1.3 0.702
44 H22 H H22 N N N 0 1.538 -1.484 1.185
45 H23 H H23 N N N 0 1.023 -0.461 -1.509
46 H25 H H25 N N N 0 -0.679 -1.751 -0.333
47 H26 H H26 N N N 0 -0.557 -0.552 0.977
48 H27 H H27 N N N 0 -1.188 1.245 -0.621
49 H28 H H28 N N N 0 -1.502 -0.928 -2.521
50 H29 H H29 N N N 0 -3.126 -1.11 -0.706
51 H3 H H3 N N N 0 2.836 -6.081 1.211
52 H30 H H30 N N N 0 -3.252 -0.749 1.584
53 H31 H H31 N N N 0 -2.8 0.251 3.593
54 H32 H H32 N N N 0 -1.62 1.581 3.515
55 H33 H H33 N N N 0 -3.365 1.937 3.511
56 H34 H H34 N N N 0 -3.602 1.904 -0.67
57 H35 H H35 N N N 0 -3.683 0.886 -2.128
58 H36 H H36 N N N 0 -5.471 -0.734 -2.414
59 H37 H H37 N N N 0 -7.791 -1.343 -1.862
60 H38 H H38 N N N 0 -7.603 1.113 1.624
61 H39 H H39 N N N 0 -5.28 1.713 1.074
62 H4 H H4 N N N 0 1.413 -5.14 0.586
63 H5 H H5 N N N 0 4.296 -5.227 -0.563
64 H6 H H6 N N N 0 2.737 -5.012 -1.473
65 H7 H H7 N N N 0 2.092 -2.406 -1.664
66 H8 H H8 N N N 0 1.094 -3.207 -0.422
67 H9 H H9 N N N 0 6.628 1.09 0.401
68 N10 N N10 N Y N 0 5.576 -0.668 0.064
69 N27 N N27 N N N 0 -2.948 0.0090 1.059
70 N29 N N29 N N N 0 0.923 -0.404 -0.506
71 O12 O O12 N N N 0 4.42 -2.624 -0.315
72 O30 O O30 N N N 0 -1.305 -0.021 -2.25
73 O34 O O34 N N N 0 -2.317 2.135 1.013



0MP : Chemical Bonds

Total Number of Bonds: 76
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C20 C21 C C doub 1.38 N Y
2 C20 C19 C C sing 1.38 N Y
3 C21 C22 C C sing 1.38 N Y
4 C31 C19 C C sing 1.51 N N
5 C31 C25 C C sing 1.53 N N
6 N27 C25 N C sing 1.46 N N
7 N27 C33 N C sing 1.35 N N
8 C26 O30 C O sing 1.43 N N
9 C26 C25 C C sing 1.53 N N
10 C26 C28 C C sing 1.53 N N
11 C19 C24 C C doub 1.38 N Y
12 C35 C33 C C sing 1.51 N N
13 N29 C28 N C sing 1.47 N N
14 N29 C11 N C sing 1.47 N N
15 C22 F32 C F sing 1.35 N N
16 C22 C23 C C doub 1.38 N Y
17 C33 O34 C O doub 1.21 N N
18 C13 C11 C C sing 1.53 N N
19 C13 C1 C C sing 1.53 N N
20 C11 C6 C C sing 1.51 N N
21 C24 C23 C C sing 1.38 N Y
22 C3 C4 C C sing 1.54 N N
23 C3 C2 C C sing 1.54 N N
24 C4 C1 C C sing 1.53 N N
25 C1 C2 C C sing 1.53 N N
26 C1 O12 C O sing 1.42 N N
27 C6 C7 C C doub 1.39 N Y
28 C6 C5 C C sing 1.38 N Y
29 C7 C8 C C sing 1.39 N Y
30 O12 C5 O C sing 1.36 N N
31 C5 N10 C N doub 1.33 N Y
32 C18 C15 C C sing 1.53 N N
33 C8 C14 C C sing 1.51 N N
34 C8 C9 C C doub 1.38 N Y
35 C14 C15 C C sing 1.53 N N
36 N10 C9 N C sing 1.32 N Y
37 C15 C16 C C sing 1.53 N N
38 C15 C17 C C sing 1.53 N N
39 C2 H1 C H sing 1.09 N N
40 C2 H2 C H sing 1.09 N N
41 C3 H3 C H sing 1.09 N N
42 C3 H4 C H sing 1.09 N N
43 C4 H5 C H sing 1.09 N N
44 C4 H6 C H sing 1.09 N N
45 C13 H7 C H sing 1.09 N N
46 C13 H8 C H sing 1.09 N N
47 C9 H9 C H sing 1.08 N N
48 C14 H10 C H sing 1.09 N N
49 C14 H11 C H sing 1.09 N N
50 C17 H12 C H sing 1.09 N N
51 C17 H13 C H sing 1.09 N N
52 C17 H14 C H sing 1.09 N N
53 C18 H15 C H sing 1.09 N N
54 C18 H16 C H sing 1.09 N N
55 C18 H17 C H sing 1.09 N N
56 C16 H18 C H sing 1.09 N N
57 C16 H19 C H sing 1.09 N N
58 C16 H20 C H sing 1.09 N N
59 C7 H21 C H sing 1.08 N N
60 C11 H22 C H sing 1.09 N N
61 N29 H23 N H sing 1.01 N N
62 C28 H25 C H sing 1.09 N N
63 C28 H26 C H sing 1.09 N N
64 C26 H27 C H sing 1.09 N N
65 O30 H28 O H sing 0.97 N N
66 C25 H29 C H sing 1.09 N N
67 N27 H30 N H sing 0.97 N N
68 C35 H31 C H sing 1.09 N N
69 C35 H32 C H sing 1.09 N N
70 C35 H33 C H sing 1.09 N N
71 C31 H34 C H sing 1.09 N N
72 C31 H35 C H sing 1.09 N N
73 C20 H36 C H sing 1.08 N N
74 C21 H37 C H sing 1.08 N N
75 C23 H38 C H sing 1.08 N N
76 C24 H39 C H sing 1.08 N N



0MP : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
0MP 4dus Open in New Window Bound ligand 1 1