Chemical Components in the PDB

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9NU : Summary

Code

9NU

One-letter code

X

Molecule name

(2S,4S)-N-methyl-4-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[4-(pyrazol-1-ylmethyl)phenyl]carbonylamino]butanoyl]amino]-1-(phenylcarbonyl)pyrrolidine-2-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.7.6 (2S,4S)-N-methyl-4-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[4-(pyrazol-1-ylmethyl)phenyl]carbonylamino]butanoyl]amino]-1-(phenylcarbonyl)pyrrolidine-2-carboxamide

Formula

C32 H40 N6 O5

Formal charge

0

Molecular weight

588.697 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CNC(=O)[CH]1C[CH](CN1C(=O)c2ccccc2)NC(=O)[CH](NC(=O)c3ccc(Cn4cccn4)cc3)[CH](C)OC(C)(C)C
SMILES OpenEye OEToolkits 1.7.6 CC(C(C(=O)NC1CC(N(C1)C(=O)c2ccccc2)C(=O)NC)NC(=O)c3ccc(cc3)Cn4cccn4)OC(C)(C)C
Canonical SMILES CACTVS 3.385 CNC(=O)[C@@H]1C[C@@H](CN1C(=O)c2ccccc2)NC(=O)[C@@H](NC(=O)c3ccc(Cn4cccn4)cc3)[C@@H](C)OC(C)(C)C
Canonical SMILES OpenEye OEToolkits 1.7.6 C[C@H]([C@@H](C(=O)N[C@H]1C[C@H](N(C1)C(=O)c2ccccc2)C(=O)NC)NC(=O)c3ccc(cc3)Cn4cccn4)OC(C)(C)C

IUPAC InChI

InChI=1S/C32H40N6O5/c1-21(43-32(2,3)4)27(36-28(39)23-14-12-22(13-15-23)19-37-17-9-16-34-37)30(41)35-25-18-26(29(40)33-5)38(20-25)31(42)24-10-7-6-8-11-24/h6-17,21,25-27H,18-20H2,1-5H3,(H,33,40)(H,35,41)(H,36,39)/t21-,25+,26+,27+/m1/s1

IUPAC InChI key

CTUBNTAXILQBGR-FBZFJNBBSA-N
9NU

wwPDB Information

Atom count

83 (43 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-03-22

Last modified at

2016-11-25

Status

Released

Obsoleted

Not Assigned



9NU : Atoms of Molecule

Total Number of Atoms: 83
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 O3 O O3 N N N 0 3.156 -2.623 -0.304
2 C17 C C17 N N N 0 3.205 -1.467 0.066
3 C18 C C18 N Y N 0 4.515 -0.818 0.29
4 C24 C C24 N N N 0 8.302 1.058 0.941
5 C23 C C23 N Y N 0 5.696 -1.531 0.079
6 C22 C C22 N Y N 0 6.914 -0.92 0.29
7 C21 C C21 N Y N 0 6.968 0.397 0.711
8 N4 N N4 N Y N 0 8.753 1.692 -0.3
9 N5 N N5 N Y N 0 8.897 1.061 -1.543
10 C27 C C27 N Y N 0 9.319 1.949 -2.406
11 C26 C C26 N Y N 0 9.457 3.172 -1.741
12 C25 C C25 N Y N 0 9.097 2.988 -0.45
13 C20 C C20 N Y N 0 5.801 1.11 0.922
14 C19 C C19 N Y N 0 4.576 0.512 0.709
15 N3 N N3 N N N 0 2.067 -0.773 0.265
16 C2 C C2 S N N 0 0.774 -1.376 -0.068
17 C1 C C1 R N N 0 0.234 -2.13 1.149
18 O4 O O4 N N N 0 -1.033 -2.708 0.828
19 C28 C C28 N N N 0 -1.119 -4.108 1.1
20 C31 C C31 N N N 0 -0.956 -4.346 2.603
21 C30 C C30 N N N 0 -2.482 -4.634 0.645
22 C29 C C29 N N N 0 -0.01 -4.844 0.344
23 C C C N N N 0 0.069 -1.158 2.319
24 C3 C C3 N N N 0 -0.199 -0.294 -0.461
25 O O O N N N 0 0.116 0.872 -0.352
26 N N N N N N 0 -1.417 -0.623 -0.933
27 C4 C C4 S N N 0 -2.322 0.423 -1.416
28 C7 C C7 N N N 0 -3.148 1.011 -0.252
29 N1 N N1 N N N 0 -4.511 1.237 -0.755
30 C6 C C6 S N N 0 -4.563 0.842 -2.174
31 C15 C C15 N N N 0 -5.887 0.196 -2.491
32 N2 N N2 N N N 0 -6.301 0.099 -3.77
33 C16 C C16 N N N 0 -7.588 -0.53 -4.078
34 O2 O O2 N N N 0 -6.58 -0.238 -1.595
35 C5 C C5 N N N 0 -3.41 -0.178 -2.345
36 C8 C C8 N N N 0 -5.543 1.722 -0.036
37 O1 O O1 N N N 0 -6.654 1.775 -0.526
38 C9 C C9 N Y N 0 -5.323 2.191 1.349
39 C14 C C14 N Y N 0 -6.355 2.819 2.048
40 C13 C C13 N Y N 0 -6.143 3.253 3.341
41 C12 C C12 N Y N 0 -4.912 3.068 3.943
42 C11 C C11 N Y N 0 -3.885 2.446 3.255
43 C10 C C10 N Y N 0 -4.085 2.002 1.965
44 H3 H H3 N N N 0 2.104 0.125 0.629
45 H241 H H241 N N N 0 8.204 1.813 1.72
46 H23 H H23 N N N 0 5.656 -2.559 -0.249
47 H19 H H19 N N N 0 3.666 1.071 0.87
48 H22 H H22 N N N 0 7.829 -1.471 0.127
49 H242 H H242 N N N 0 9.03 0.308 1.251
50 H20 H H20 N N N 0 5.849 2.137 1.251
51 H25 H H25 N N N 0 9.09 3.742 0.323
52 H27 H H27 N N N 0 9.526 1.769 -3.45
53 H26 H H26 N N N 0 9.788 4.101 -2.182
54 H2 H H2 N N N 0 0.9 -2.07 -0.899
55 H1 H H1 N N N 0 0.933 -2.919 1.427
56 HC1 H HC1 N N N 0 -0.725 -0.447 2.092
57 HC2 H HC2 N N N 0 -0.188 -1.715 3.22
58 HC3 H HC3 N N N 0 1.003 -0.62 2.479
59 H311 H H311 N N N 0 -1.663 -3.72 3.148
60 H312 H H312 N N N 0 -1.151 -5.395 2.828
61 H313 H H313 N N N 0 0.061 -4.093 2.903
62 H301 H H301 N N N 0 -2.598 -4.464 -0.426
63 H302 H H302 N N N 0 -2.547 -5.701 0.853
64 H303 H H303 N N N 0 -3.271 -4.109 1.183
65 H291 H H291 N N N 0 0.96 -4.54 0.736
66 H4 H H4 N N N 0 -1.764 1.208 -1.928
67 H292 H H292 N N N 0 -0.134 -5.919 0.474
68 H293 H H293 N N N 0 -0.068 -4.596 -0.716
69 H H H N N N 0 -1.696 -1.552 -0.953
70 H71C H H71C N N N 0 -3.171 0.306 0.579
71 H72C H H72C N N N 0 -2.711 1.956 0.072
72 H51C H H51C N N N 0 -3.066 -0.21 -3.379
73 H52C H H52C N N N 0 -3.711 -1.168 -2.004
74 H6 H H6 N N N 0 -4.403 1.71 -2.815
75 HA H HA N N N 0 -5.747 0.446 -4.486
76 H161 H H161 N N N 0 -7.751 -0.516 -5.155
77 H162 H H162 N N N 0 -7.582 -1.561 -3.724
78 H163 H H163 N N N 0 -8.388 0.02 -3.582
79 H14 H H14 N N N 0 -7.317 2.964 1.579
80 H10 H H10 N N N 0 -3.283 1.513 1.43
81 H13 H H13 N N N 0 -6.941 3.739 3.883
82 H12 H H12 N N N 0 -4.751 3.411 4.955
83 H11 H H11 N N N 0 -2.926 2.305 3.731



9NU : Chemical Bonds

Total Number of Bonds: 86
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O3 C17 O C doub 1.21 N N
2 C17 C18 C C sing 1.48 N N
3 C17 N3 C N sing 1.35 N N
4 C18 C23 C C sing 1.4 N Y
5 C18 C19 C C doub 1.4 N Y
6 C23 C22 C C doub 1.38 N Y
7 C22 C21 C C sing 1.38 N Y
8 C21 C24 C C sing 1.51 N N
9 C21 C20 C C doub 1.38 N Y
10 C24 N4 C N sing 1.46 N N
11 N4 N5 N N sing 1.4 N Y
12 N4 C25 N C sing 1.35 N Y
13 N5 C27 N C doub 1.31 N Y
14 C27 C26 C C sing 1.4 N Y
15 C26 C25 C C doub 1.35 N Y
16 C20 C19 C C sing 1.38 N Y
17 N3 C2 N C sing 1.47 N N
18 C2 C1 C C sing 1.53 N N
19 C2 C3 C C sing 1.51 N N
20 C1 O4 C O sing 1.43 N N
21 C1 C C C sing 1.53 N N
22 O4 C28 O C sing 1.43 N N
23 C28 C31 C C sing 1.53 N N
24 C28 C30 C C sing 1.53 N N
25 C28 C29 C C sing 1.53 N N
26 C3 O C O doub 1.21 N N
27 C3 N C N sing 1.35 N N
28 N C4 N C sing 1.47 N N
29 C4 C7 C C sing 1.54 N N
30 C4 C5 C C sing 1.55 N N
31 C7 N1 C N sing 1.47 N N
32 N1 C6 N C sing 1.47 N N
33 N1 C8 N C sing 1.35 N N
34 C6 C15 C C sing 1.51 N N
35 C6 C5 C C sing 1.55 N N
36 C15 N2 C N sing 1.35 N N
37 C15 O2 C O doub 1.21 N N
38 N2 C16 N C sing 1.47 N N
39 C8 O1 C O doub 1.22 N N
40 C8 C9 C C sing 1.48 N N
41 C9 C14 C C sing 1.4 N Y
42 C9 C10 C C doub 1.4 N Y
43 C14 C13 C C doub 1.38 N Y
44 C13 C12 C C sing 1.38 N Y
45 C12 C11 C C doub 1.38 N Y
46 C11 C10 C C sing 1.38 N Y
47 N3 H3 N H sing 0.97 N N
48 C23 H23 C H sing 1.08 N N
49 C19 H19 C H sing 1.08 N N
50 C22 H22 C H sing 1.08 N N
51 C24 H241 C H sing 1.09 N N
52 C24 H242 C H sing 1.09 N N
53 C20 H20 C H sing 1.08 N N
54 C25 H25 C H sing 1.08 N N
55 C27 H27 C H sing 1.08 N N
56 C26 H26 C H sing 1.08 N N
57 C2 H2 C H sing 1.09 N N
58 C1 H1 C H sing 1.09 N N
59 C HC1 C H sing 1.09 N N
60 C HC2 C H sing 1.09 N N
61 C HC3 C H sing 1.09 N N
62 C31 H311 C H sing 1.09 N N
63 C31 H312 C H sing 1.09 N N
64 C31 H313 C H sing 1.09 N N
65 C30 H301 C H sing 1.09 N N
66 C30 H302 C H sing 1.09 N N
67 C30 H303 C H sing 1.09 N N
68 C29 H291 C H sing 1.09 N N
69 C29 H292 C H sing 1.09 N N
70 C29 H293 C H sing 1.09 N N
71 N H N H sing 0.97 N N
72 C4 H4 C H sing 1.09 N N
73 C7 H71C C H sing 1.09 N N
74 C7 H72C C H sing 1.09 N N
75 C5 H51C C H sing 1.09 N N
76 C5 H52C C H sing 1.09 N N
77 C6 H6 C H sing 1.09 N N
78 N2 HA N H sing 0.97 N N
79 C16 H161 C H sing 1.09 N N
80 C16 H162 C H sing 1.09 N N
81 C16 H163 C H sing 1.09 N N
82 C14 H14 C H sing 1.08 N N
83 C10 H10 C H sing 1.08 N N
84 C13 H13 C H sing 1.08 N N
85 C12 H12 C H sing 1.08 N N
86 C11 H11 C H sing 1.08 N N



9NU : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
9NU 5g0w Open in New Window Bound ligand 2 1