Chemical Components in the PDB

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A1IF8 : Summary

Code

A1IF8

One-letter code

X

Molecule name

azanylidene-[2-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(1S)-2-cyclohexyl-1-[(2R,3S,6R,7S)-3-methanoyl-2,6-dimethyl-6,7-bis(oxidanyl)-1,4-oxazepan-7-yl]ethyl]amino]-1-oxidanylidene-hexan-2-yl]carbamoyl]-4,4-bis(fluoranyl)pyrrolidin-1-yl]-1-oxidanylidene-propan-2-yl]amino]-2-oxidanylidene-ethyl]imino-azanium

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 azanylidene-[2-[[(2~{S})-1-[(2~{S})-2-[[(2~{S})-1-[[(1~{S})-2-cyclohexyl-1-[(2~{R},3~{S},6~{R},7~{S})-3-methanoyl-2,6-dimethyl-6,7-bis(oxidanyl)-1,4-oxazepan-7-yl]ethyl]amino]-1-oxidanylidene-hexan-2-yl]carbamoyl]-4,4-bis(fluoranyl)pyrrolidin-1-yl]-1-oxidanylidene-propan-2-yl]amino]-2-oxidanylidene-ethyl]imino-azanium

Formula

C32 H53 F2 N8 O8

Formal charge

1

Molecular weight

715.809 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCCC[CH](NC(=O)[CH]1CC(F)(F)CN1C(=O)[CH](C)NC(=O)CN=[N+]=N)C(=O)N[CH](CC2CCCCC2)[C]3(O)O[CH](C)[CH](NC[C]3(C)O)C=O
SMILES OpenEye OEToolkits 2.0.7 CCCCC(C(=O)NC(CC1CCCCC1)C2(C(CNC(C(O2)C)C=O)(C)O)O)NC(=O)C3CC(CN3C(=O)C(C)NC(=O)CN=[N+]=N)(F)F
Canonical SMILES CACTVS 3.385 CCCC[C@H](NC(=O)[C@@H]1CC(F)(F)CN1C(=O)[C@H](C)NC(=O)CN=[N+]=N)C(=O)N[C@@H](CC2CCCCC2)[C@]3(O)O[C@H](C)[C@H](NC[C@@]3(C)O)C=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CCCC[C@@H](C(=O)N[C@@H](CC1CCCCC1)[C@]2([C@](CN[C@@H]([C@H](O2)C)C=O)(C)O)O)NC(=O)[C@@H]3CC(CN3C(=O)[C@H](C)NC(=O)CN=[N+]=N)(F)F

IUPAC InChI

InChI=1S/C32H52F2N8O8/c1-5-6-12-22(39-28(46)24-14-31(33,34)18-42(24)29(47)19(2)38-26(44)15-37-41-35)27(45)40-25(13-21-10-8-7-9-11-21)32(49)30(4,48)17-36-23(16-43)20(3)50-32/h16,19-25,35-36,48-49H,5-15,17-18H2,1-4H3,(H2-,38,39,40,44,45,46)/p+1/t19-,20+,22-,23+,24-,25-,30+,32-/m0/s1

IUPAC InChI key

RZBRYLLVVLXELI-JBOYJDAMSA-O
A1IF8

wwPDB Information

Atom count

103 (50 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2024-06-27

Last modified at

2024-07-12

Status

Released

Obsoleted

Not Assigned



A1IF8 : Atoms of Molecule

Total Number of Atoms: 103
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 N1 N N1 N N N 0 4.502 -1.589 -0.278
2 C6 C C1 N N N 0 2.747 -3.159 -0.863
3 C7 C C2 S N N 0 3.182 -1.68 -0.919
4 C8 C C3 N N N 0 2.19 -0.825 -0.174
5 C10 C C4 S N N 0 -0.059 0.06 0.142
6 N12 N N2 N N N 0 -2.505 0.126 0.504
7 C13 C C5 S N N 0 -3.864 -0.334 0.21
8 C15 C C6 R N N 0 -4.427 1.946 -0.607
9 C20 C C7 N N N 0 -4.258 -1.431 1.202
10 C21 C C8 N N N 0 -5.594 -2.045 0.78
11 C22 C C9 N N N 0 -5.443 -2.7 -0.594
12 C24 C C10 N N N 0 -7.202 -4.369 0.009
13 C26 C C11 N N N 0 -6.016 -3.099 1.805
14 C28 C C12 N N N 0 0.014 1.497 -0.378
15 N41 N N3 N N N 0 11.858 3.117 -0.841
16 N40 N N4 N N N 1 11.209 2.682 -0.033
17 N39 N N5 N N N 0 10.56 2.246 0.775
18 C38 C C13 N N N 0 9.102 2.354 0.681
19 C37 C C14 N N N 0 8.497 0.974 0.656
20 O42 O O1 N N N 0 9.212 -0.003 0.712
21 N36 N N6 N N N 0 7.16 0.826 0.573
22 C34 C C15 S N N 0 6.571 -0.515 0.549
23 C35 C C16 N N N 0 6.39 -1.018 1.983
24 C33 C C17 N N N 0 5.231 -0.464 -0.139
25 O43 O O2 N N N 0 4.809 0.59 -0.567
26 C2 C C18 N N N 0 4.892 -2.93 0.194
27 C3 C C19 N N N 0 4.098 -3.912 -0.703
28 F4 F F1 N N N 0 3.915 -5.14 -0.059
29 F5 F F2 N N N 0 4.724 -4.088 -1.942
30 O32 O O3 N N N 0 2.546 -0.186 0.793
31 N9 N N7 N N N 0 0.906 -0.771 -0.582
32 C29 C C20 N N N 0 1.385 2.089 -0.049
33 C30 C C21 N N N 0 1.458 3.526 -0.57
34 C31 C C22 N N N 0 2.829 4.119 -0.241
35 C11 C C23 N N N 0 -1.449 -0.483 -0.071
36 O27 O O4 N N N 0 -1.617 -1.466 -0.761
37 C23 C C24 N N N 0 -6.78 -3.314 -1.015
38 C25 C C25 N N N 0 -7.353 -3.714 1.383
39 C14 C C26 S N N 0 -4.838 0.839 0.335
40 O19 O O5 N N N 0 -4.841 1.324 1.679
41 OG1 O O6 N N N 0 -6.161 0.416 -0.032
42 CB C C27 R N N 0 -7.207 1.171 0.412
43 CG2 C C28 N N N 0 -8.518 0.528 -0.046
44 CA C C29 S N N 0 -7.135 2.613 -0.135
45 C C C30 N N N 0 -8.469 3.289 0.046
46 O O O7 N N N 0 -9.116 3.617 -0.92
47 N N N8 N N N 0 -6.119 3.345 0.592
48 C16 C C31 N N N 0 -4.784 3.329 -0.047
49 C18 C C32 N N N 0 -5.139 1.752 -1.947
50 O17 O O8 N N N 0 -3.015 1.879 -0.817
51 H1 H H1 N N N 0 2.098 -3.339 -0.006
52 H2 H H2 N N N 0 2.252 -3.451 -1.79
53 H3 H H3 N N N 0 3.251 -1.353 -1.957
54 H4 H H4 N N N 0 0.177 0.046 1.206
55 H5 H H5 N N N 0 -2.365 0.868 1.113
56 H6 H H6 N N N 0 -3.902 -0.732 -0.804
57 H7 H H7 N N N 0 -3.49 -2.204 1.212
58 H8 H H8 N N N 0 -4.354 -1.001 2.199
59 H9 H H9 N N N 0 -6.353 -1.264 0.729
60 H10 H H10 N N N 0 -5.142 -1.948 -1.324
61 H11 H H11 N N N 0 -4.685 -3.481 -0.543
62 H12 H H12 N N N 0 -8.154 -4.806 -0.291
63 H13 H H13 N N N 0 -6.444 -5.15 0.06
64 H14 H H14 N N N 0 -5.258 -3.881 1.856
65 H15 H H15 N N N 0 -6.124 -2.633 2.784
66 H16 H H16 N N N 0 -0.134 1.5 -1.458
67 H17 H H17 N N N 0 -0.764 2.095 0.097
68 H18 H H18 N N N 0 12.111 2.575 -1.605
69 H19 H H19 N N N 0 8.722 2.903 1.543
70 H20 H H20 N N N 0 8.835 2.884 -0.234
71 H21 H H21 N N N 0 6.587 1.608 0.528
72 H22 H H22 N N N 0 7.232 -1.192 0.007
73 H23 H H23 N N N 0 5.729 -0.341 2.524
74 H24 H H24 N N N 0 5.952 -2.016 1.965
75 H25 H H25 N N N 0 7.359 -1.055 2.48
76 H26 H H26 N N N 0 5.964 -3.08 0.065
77 H27 H H27 N N N 0 4.614 -3.06 1.24
78 H28 H H28 N N N 0 0.621 -1.283 -1.356
79 H29 H H29 N N N 0 1.533 2.086 1.03
80 H30 H H30 N N N 0 2.163 1.491 -0.525
81 H31 H H31 N N N 0 1.31 3.53 -1.65
82 H32 H H32 N N N 0 0.68 4.124 -0.094
83 H33 H H33 N N N 0 2.978 4.116 0.839
84 H34 H H34 N N N 0 3.607 3.521 -0.716
85 H35 H H35 N N N 0 2.881 5.143 -0.612
86 H36 H H36 N N N 0 -7.538 -2.533 -1.067
87 H37 H H37 N N N 0 -6.672 -3.781 -1.995
88 H38 H H38 N N N 0 -8.111 -2.932 1.332
89 H39 H H39 N N N 0 -7.654 -4.465 2.113
90 H40 H H40 N N N 0 -5.446 2.063 1.829
91 H41 H H41 N N N 0 -7.188 1.202 1.502
92 H42 H H42 N N N 0 -8.592 -0.479 0.364
93 H43 H H43 N N N 0 -9.359 1.126 0.305
94 H44 H H44 N N N 0 -8.537 0.479 -1.135
95 H45 H H45 N N N 0 -6.878 2.588 -1.194
96 H46 H H46 N N N 0 -8.848 3.479 1.039
97 H47 H H47 N N N 0 -6.419 4.29 0.78
98 H49 H H49 N N N 0 -4.035 3.618 0.69
99 H50 H H50 N N N 0 -4.773 4.052 -0.862
100 H51 H H51 N N N 0 -4.591 1.026 -2.548
101 H52 H H52 N N N 0 -6.151 1.387 -1.771
102 H53 H H53 N N N 0 -5.184 2.703 -2.477
103 H54 H H54 N N N 0 -2.675 2.55 -1.425



A1IF8 : Chemical Bonds

Total Number of Bonds: 105
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O C O C doub 1.21 N N
2 C CA C C sing 1.51 N N
3 CG2 CB C C sing 1.53 N N
4 CA CB C C sing 1.54 N N
5 CA N C N sing 1.45 N N
6 CB OG1 C O sing 1.36 N N
7 N C16 N C sing 1.48 N N
8 OG1 C14 O C sing 1.44 N N
9 C16 C15 C C sing 1.53 N N
10 C14 O19 C O sing 1.43 N N
11 C14 C15 C C sing 1.51 N N
12 C14 C13 C C sing 1.53 N N
13 C15 O17 C O sing 1.43 N N
14 C15 C18 C C sing 1.53 N N
15 C20 C13 C C sing 1.53 N N
16 C20 C21 C C sing 1.53 N N
17 C22 C21 C C sing 1.53 N N
18 C22 C23 C C sing 1.53 N N
19 C13 N12 C N sing 1.46 N N
20 C21 C26 C C sing 1.53 N N
21 C23 C24 C C sing 1.53 N N
22 C26 C25 C C sing 1.53 N N
23 C24 C25 C C sing 1.53 N N
24 N12 C11 N C sing 1.35 N N
25 C11 O27 C O doub 1.21 N N
26 C11 C10 C C sing 1.51 N N
27 C28 C10 C C sing 1.53 N N
28 C28 C29 C C sing 1.53 N N
29 C10 N9 C N sing 1.46 N N
30 C31 C30 C C sing 1.53 N N
31 N9 C8 N C sing 1.35 N N
32 C30 C29 C C sing 1.53 N N
33 C8 O32 C O doub 1.21 N N
34 C8 C7 C C sing 1.51 N N
35 C6 C7 C C sing 1.54 N N
36 C6 C3 C C sing 1.55 N N
37 C7 N1 C N sing 1.47 N N
38 F4 C3 F C sing 1.4 N N
39 C3 F5 C F sing 1.4 N N
40 C3 C2 C C sing 1.55 N N
41 N1 C2 N C sing 1.47 N N
42 N1 C33 N C sing 1.35 N N
43 O43 C33 O C doub 1.21 N N
44 C33 C34 C C sing 1.51 N N
45 C34 C35 C C sing 1.53 N N
46 C34 N36 C N sing 1.46 N N
47 N36 C37 N C sing 1.35 N N
48 C37 O42 C O doub 1.21 N N
49 C37 C38 C C sing 1.51 N N
50 C38 N39 C N sing 1.47 N N
51 N39 N40 N N doub 1.12 N N
52 N40 N41 N N doub 1.12 N N
53 C6 H1 C H sing 1.09 N N
54 C6 H2 C H sing 1.09 N N
55 C7 H3 C H sing 1.09 N N
56 C10 H4 C H sing 1.09 N N
57 N12 H5 N H sing 0.97 N N
58 C13 H6 C H sing 1.09 N N
59 C20 H7 C H sing 1.09 N N
60 C20 H8 C H sing 1.09 N N
61 C21 H9 C H sing 1.09 N N
62 C22 H10 C H sing 1.09 N N
63 C22 H11 C H sing 1.09 N N
64 C24 H12 C H sing 1.09 N N
65 C24 H13 C H sing 1.09 N N
66 C26 H14 C H sing 1.09 N N
67 C26 H15 C H sing 1.09 N N
68 C28 H16 C H sing 1.09 N N
69 C28 H17 C H sing 1.09 N N
70 N41 H18 N H sing 0.97 N N
71 C38 H19 C H sing 1.09 N N
72 C38 H20 C H sing 1.09 N N
73 N36 H21 N H sing 0.97 N N
74 C34 H22 C H sing 1.09 N N
75 C35 H23 C H sing 1.09 N N
76 C35 H24 C H sing 1.09 N N
77 C35 H25 C H sing 1.09 N N
78 C2 H26 C H sing 1.09 N N
79 C2 H27 C H sing 1.09 N N
80 N9 H28 N H sing 0.97 N N
81 C29 H29 C H sing 1.09 N N
82 C29 H30 C H sing 1.09 N N
83 C30 H31 C H sing 1.09 N N
84 C30 H32 C H sing 1.09 N N
85 C31 H33 C H sing 1.09 N N
86 C31 H34 C H sing 1.09 N N
87 C31 H35 C H sing 1.09 N N
88 C23 H36 C H sing 1.09 N N
89 C23 H37 C H sing 1.09 N N
90 C25 H38 C H sing 1.09 N N
91 C25 H39 C H sing 1.09 N N
92 O19 H40 O H sing 0.97 N N
93 CB H41 C H sing 1.09 N N
94 CG2 H42 C H sing 1.09 N N
95 CG2 H43 C H sing 1.09 N N
96 CG2 H44 C H sing 1.09 N N
97 CA H45 C H sing 1.09 N N
98 C H46 C H sing 1.08 N N
99 N H47 N H sing 1.01 N N
100 C16 H49 C H sing 1.09 N N
101 C16 H50 C H sing 1.09 N N
102 C18 H51 C H sing 1.09 N N
103 C18 H52 C H sing 1.09 N N
104 C18 H53 C H sing 1.09 N N
105 O17 H54 O H sing 0.97 N N



A1IF8 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
A1IF8 9fst Open in New Window Bound ligand 4 1