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A1AE2 : Summary

Code

A1AE2

One-letter code

X

Molecule name

(2S)-1-[(3-{1-[4-(4-{(2S)-2-hydroxy-3-[(propan-2-yl)amino]propoxy}phenyl)butyl]-1H-1,2,3-triazol-4-yl}propyl)amino]-3-(2-propylphenoxy)propan-2-ol

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-1-[(3-{1-[4-(4-{(2S)-2-hydroxy-3-[(propan-2-yl)amino]propoxy}phenyl)butyl]-1H-1,2,3-triazol-4-yl}propyl)amino]-3-(2-propylphenoxy)propan-2-ol
OpenEye OEToolkits 2.0.7 (2~{S})-1-[3-[1-[4-[4-[(2~{S})-2-oxidanyl-3-(propan-2-ylamino)propoxy]phenyl]butyl]-1,2,3-triazol-4-yl]propylamino]-3-(2-propylphenoxy)propan-2-ol

Formula

C33 H51 N5 O4

Formal charge

0

Molecular weight

581.789 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CC(C)NCC(O)COc1ccc(CCCCn2cc(nn2)CCCNCC(O)COc2ccccc2CCC)cc1
SMILES CACTVS 3.385 CCCc1ccccc1OC[CH](O)CNCCCc2cn(CCCCc3ccc(OC[CH](O)CNC(C)C)cc3)nn2
SMILES OpenEye OEToolkits 2.0.7 CCCc1ccccc1OCC(CNCCCc2cn(nn2)CCCCc3ccc(cc3)OCC(CNC(C)C)O)O
Canonical SMILES CACTVS 3.385 CCCc1ccccc1OC[C@@H](O)CNCCCc2cn(CCCCc3ccc(OC[C@@H](O)CNC(C)C)cc3)nn2
Canonical SMILES OpenEye OEToolkits 2.0.7 CCCc1ccccc1OC[C@H](CNCCCc2cn(nn2)CCCCc3ccc(cc3)OC[C@H](CNC(C)C)O)O

IUPAC InChI

InChI=1S/C33H51N5O4/c1-4-10-28-12-5-6-14-33(28)42-25-30(39)21-34-19-9-13-29-23-38(37-36-29)20-8-7-11-27-15-17-32(18-16-27)41-24-31(40)22-35-26(2)3/h5-6,12,14-18,23,26,30-31,34-35,39-40H,4,7-11,13,19-22,24-25H2,1-3H3

IUPAC InChI key

YQSRDTSIHACZCZ-UHFFFAOYSA-N
A1AE2

wwPDB Information

Atom count

93 (42 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2024-02-19

Last modified at

2024-07-12

Status

Released

Obsoleted

Not Assigned



A1AE2 : Atoms of Molecule

Total Number of Atoms: 93
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C4 C C1 N Y N 0 15.087 0.245 1.053
2 C14 C C2 N N N 0 4.021 0.973 -0.101
3 C5 C C3 N Y N 0 14.747 -1.003 0.566
4 C6 C C4 N Y N 0 13.425 -1.309 0.308
5 C11 C C5 S N N 0 8.772 -0.162 0.231
6 C7 C C6 N N N 0 13.055 -2.67 -0.223
7 C8 C C7 N N N 0 12.959 -2.613 -1.749
8 C9 C C8 N N N 0 12.583 -3.995 -2.288
9 C10 C C9 N N N 0 10.171 0.356 0.569
10 C12 C C10 N N N 0 7.753 0.966 0.41
11 C13 C C11 N N N 0 5.404 1.528 0.245
12 N1 N N1 N N N 0 6.41 0.469 0.084
13 N2 N N2 N Y N 0 1.252 0.928 -1.415
14 C3 C C12 N Y N 0 14.105 1.189 1.289
15 N3 N N3 N Y N 0 0.01 0.6 -1.339
16 C1 C C13 N Y N 0 12.437 -0.361 0.539
17 C15 C C14 N N N 0 2.973 2.076 0.066
18 C16 C C15 N Y N 0 1.61 1.53 -0.275
19 C17 C C16 N Y N 0 0.509 1.552 0.511
20 C18 C C17 N N N 0 -1.854 0.748 0.246
21 C19 C C18 N N N 0 -2.818 1.356 -0.775
22 C2 C C19 N Y N 0 12.78 0.886 1.038
23 C20 C C20 N N N 0 -4.259 1.141 -0.308
24 C21 C C21 N N N 0 -5.222 1.749 -1.329
25 C22 C C22 N Y N 0 -6.641 1.537 -0.868
26 C23 C C23 N Y N 0 -7.257 2.482 -0.069
27 C24 C C24 N Y N 0 -8.558 2.29 0.354
28 C25 C C25 N Y N 0 -9.247 1.147 -0.024
29 C26 C C26 N Y N 0 -8.627 0.199 -0.826
30 C27 C C27 N Y N 0 -7.328 0.399 -1.251
31 C28 C C28 N N N 0 -11.174 -0.245 -0.036
32 C29 C C29 S N N 0 -12.597 -0.284 0.526
33 C30 C C30 N N N 0 -13.248 -1.623 0.174
34 C31 C C31 N N N 0 -15.271 -2.936 0.394
35 C32 C C32 N N N 0 -14.896 -3.981 1.446
36 C33 C C33 N N N 0 -16.788 -2.739 0.387
37 N4 N N4 N Y N 0 -0.475 0.955 -0.201
38 N5 N N5 N N N 0 -14.613 -1.661 0.714
39 O1 O O1 N N N 0 11.135 -0.661 0.291
40 O2 O O2 N N N 0 8.441 -1.245 1.102
41 O3 O O3 N N N 0 -10.526 0.955 0.392
42 O4 O O4 N N N 0 -13.363 0.781 -0.04
43 H3 H H1 N N N 0 16.122 0.483 1.253
44 H19 H H2 N N N 0 4.018 0.623 -1.133
45 H20 H H3 N N N 0 3.784 0.144 0.565
46 H4 H H4 N N N 0 15.516 -1.74 0.386
47 H12 H H5 N N N 0 8.752 -0.508 -0.803
48 H6 H H6 N N N 0 13.818 -3.392 0.067
49 H5 H H7 N N N 0 12.093 -2.972 0.191
50 H7 H H8 N N N 0 12.196 -1.89 -2.038
51 H50 H H9 N N N 0 13.921 -2.311 -2.163
52 H9 H H10 N N N 0 13.346 -4.718 -1.998
53 H8 H H11 N N N 0 11.621 -4.297 -1.874
54 H51 H H12 N N N 0 12.515 -3.955 -3.375
55 H11 H H13 N N N 0 10.388 1.237 -0.034
56 H10 H H14 N N N 0 10.215 0.619 1.626
57 H14 H H15 N N N 0 7.773 1.313 1.443
58 H13 H H16 N N N 0 8.006 1.792 -0.255
59 H17 H H17 N N N 0 5.64 2.358 -0.421
60 H18 H H18 N N N 0 5.407 1.878 1.277
61 H16 H H19 N N N 0 6.383 0.083 -0.847
62 H2 H H21 N N N 0 14.373 2.164 1.669
63 H21 H H22 N N N 0 2.976 2.426 1.098
64 H22 H H23 N N N 0 3.209 2.906 -0.6
65 H23 H H24 N N N 0 0.431 1.963 1.507
66 H24 H H25 N N N 0 -1.998 1.23 1.213
67 H25 H H26 N N N 0 -2.05 -0.32 0.339
68 H27 H H27 N N N 0 -2.622 2.425 -0.868
69 H26 H H28 N N N 0 -2.674 0.875 -1.742
70 H1 H H29 N N N 0 12.013 1.625 1.219
71 H28 H H30 N N N 0 -4.455 0.072 -0.215
72 H29 H H31 N N N 0 -4.403 1.622 0.66
73 H31 H H32 N N N 0 -5.027 2.817 -1.422
74 H30 H H33 N N N 0 -5.078 1.268 -2.296
75 H32 H H34 N N N 0 -6.72 3.372 0.225
76 H33 H H35 N N N 0 -9.038 3.029 0.979
77 H34 H H36 N N N 0 -9.162 -0.692 -1.121
78 H35 H H37 N N N 0 -6.847 -0.336 -1.879
79 H36 H H38 N N N 0 -10.616 -1.108 0.327
80 H37 H H39 N N N 0 -11.213 -0.269 -1.125
81 H38 H H40 N N N 0 -12.563 -0.171 1.61
82 H39 H H41 N N N 0 -13.282 -1.737 -0.91
83 H40 H H42 N N N 0 -12.663 -2.436 0.606
84 H43 H H43 N N N 0 -14.944 -3.276 -0.589
85 H44 H H44 N N N 0 -13.815 -4.121 1.451
86 H45 H H45 N N N 0 -15.222 -3.641 2.429
87 H46 H H46 N N N 0 -15.384 -4.927 1.209
88 H47 H H47 N N N 0 -17.114 -2.399 1.37
89 H49 H H48 N N N 0 -17.055 -1.995 -0.363
90 H48 H H49 N N N 0 -17.276 -3.685 0.15
91 H53 H H50 N N N 0 -14.614 -1.494 1.709
92 H15 H H52 N N N 0 8.438 -1.008 2.04
93 H41 H H53 N N N 0 -13.435 0.744 -1.003



A1AE2 : Chemical Bonds

Total Number of Bonds: 95
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C1 C2 C C doub 1.39 N Y
2 C1 C6 C C sing 1.39 N Y
3 C1 O1 C O sing 1.36 N N
4 C2 C3 C C sing 1.38 N Y
5 C3 C4 C C doub 1.38 N Y
6 C4 C5 C C sing 1.38 N Y
7 C5 C6 C C doub 1.38 N Y
8 C6 C7 C C sing 1.51 N N
9 C7 C8 C C sing 1.53 N N
10 C8 C9 C C sing 1.53 N N
11 O1 C10 O C sing 1.43 N N
12 C10 C11 C C sing 1.53 N N
13 C11 C12 C C sing 1.53 N N
14 C11 O2 C O sing 1.43 N N
15 C12 N1 C N sing 1.47 N N
16 N1 C13 N C sing 1.47 N N
17 C13 C14 C C sing 1.53 N N
18 C14 C15 C C sing 1.53 N N
19 C15 C16 C C sing 1.51 N N
20 C16 N2 C N sing 1.34 N Y
21 C16 C17 C C doub 1.35 N Y
22 N2 N3 N N doub 1.29 N Y
23 N3 N4 N N sing 1.29 N Y
24 N4 C17 N C sing 1.35 N Y
25 N4 C18 N C sing 1.46 N N
26 C18 C19 C C sing 1.53 N N
27 C19 C20 C C sing 1.53 N N
28 C20 C21 C C sing 1.53 N N
29 C21 C22 C C sing 1.51 N N
30 C22 C23 C C doub 1.38 N Y
31 C22 C27 C C sing 1.38 N Y
32 C23 C24 C C sing 1.38 N Y
33 C24 C25 C C doub 1.39 N Y
34 C25 C26 C C sing 1.39 N Y
35 C25 O3 C O sing 1.36 N N
36 C26 C27 C C doub 1.38 N Y
37 O3 C28 O C sing 1.43 N N
38 C28 C29 C C sing 1.53 N N
39 C29 C30 C C sing 1.53 N N
40 C29 O4 C O sing 1.43 N N
41 C30 N5 C N sing 1.47 N N
42 N5 C31 N C sing 1.47 N N
43 C31 C32 C C sing 1.53 N N
44 C31 C33 C C sing 1.53 N N
45 C4 H3 C H sing 1.08 N N
46 C14 H19 C H sing 1.09 N N
47 C14 H20 C H sing 1.09 N N
48 C5 H4 C H sing 1.08 N N
49 C11 H12 C H sing 1.09 N N
50 C7 H6 C H sing 1.09 N N
51 C7 H5 C H sing 1.09 N N
52 C8 H7 C H sing 1.09 N N
53 C8 H50 C H sing 1.09 N N
54 C9 H9 C H sing 1.09 N N
55 C9 H8 C H sing 1.09 N N
56 C9 H51 C H sing 1.09 N N
57 C10 H11 C H sing 1.09 N N
58 C10 H10 C H sing 1.09 N N
59 C12 H14 C H sing 1.09 N N
60 C12 H13 C H sing 1.09 N N
61 C13 H17 C H sing 1.09 N N
62 C13 H18 C H sing 1.09 N N
63 N1 H16 N H sing 1.01 N N
64 C3 H2 C H sing 1.08 N N
65 C15 H21 C H sing 1.09 N N
66 C15 H22 C H sing 1.09 N N
67 C17 H23 C H sing 1.08 N N
68 C18 H24 C H sing 1.09 N N
69 C18 H25 C H sing 1.09 N N
70 C19 H27 C H sing 1.09 N N
71 C19 H26 C H sing 1.09 N N
72 C2 H1 C H sing 1.08 N N
73 C20 H28 C H sing 1.09 N N
74 C20 H29 C H sing 1.09 N N
75 C21 H31 C H sing 1.09 N N
76 C21 H30 C H sing 1.09 N N
77 C23 H32 C H sing 1.08 N N
78 C24 H33 C H sing 1.08 N N
79 C26 H34 C H sing 1.08 N N
80 C27 H35 C H sing 1.08 N N
81 C28 H36 C H sing 1.09 N N
82 C28 H37 C H sing 1.09 N N
83 C29 H38 C H sing 1.09 N N
84 C30 H39 C H sing 1.09 N N
85 C30 H40 C H sing 1.09 N N
86 C31 H43 C H sing 1.09 N N
87 C32 H44 C H sing 1.09 N N
88 C32 H45 C H sing 1.09 N N
89 C32 H46 C H sing 1.09 N N
90 C33 H47 C H sing 1.09 N N
91 C33 H49 C H sing 1.09 N N
92 C33 H48 C H sing 1.09 N N
93 N5 H53 N H sing 1.01 N N
94 O2 H15 O H sing 0.97 N N
95 O4 H41 O H sing 0.97 N N



A1AE2 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
A1AE2 8w1v Open in New Window Bound ligand 2 1