Chemical Components in the PDB

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HWY : Summary

Code

HWY

One-letter code

X

Molecule name

(3aS,5R,6aR)-2-oxo-3-phenylhexahydro-2H-cyclopenta[d][1,3]oxazol-5-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate

Systematic names

ProgramVersionName
ACDLabs 12.01 (3aS,5R,6aR)-2-oxo-3-phenylhexahydro-2H-cyclopenta[d][1,3]oxazol-5-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate
OpenEye OEToolkits 2.0.6 [(3~{a}~{S},5~{R},6~{a}~{R})-2-oxidanylidene-3-phenyl-4,5,6,6~{a}-tetrahydro-3~{a}~{H}-cyclopenta[d][1,3]oxazol-5-yl] ~{N}-[(2~{S},3~{R})-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-3-oxidanyl-1-phenyl-butan-2-yl]carbamate

Formula

C34 H41 N3 O8 S

Formal charge

0

Molecular weight

651.77 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(N(CC(C(Cc1ccccc1)NC(=O)OC4CC2C(OC(=O)N2c3ccccc3)C4)O)S(c5ccc(cc5)OC)(=O)=O)C(C)C
SMILES CACTVS 3.385 COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[CH](O)[CH](Cc2ccccc2)NC(=O)O[CH]3C[CH]4OC(=O)N([CH]4C3)c5ccccc5
SMILES OpenEye OEToolkits 2.0.6 CC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2CC3C(C2)OC(=O)N3c4ccccc4)O)S(=O)(=O)c5ccc(cc5)OC
Canonical SMILES CACTVS 3.385 COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]3C[C@H]4OC(=O)N([C@H]4C3)c5ccccc5
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(C)CN(C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@@H]2C[C@H]3[C@@H](C2)OC(=O)N3c4ccccc4)O)S(=O)(=O)c5ccc(cc5)OC

IUPAC InChI

InChI=1S/C34H41N3O8S/c1-23(2)21-36(46(41,42)28-16-14-26(43-3)15-17-28)22-31(38)29(18-24-10-6-4-7-11-24)35-33(39)44-27-19-30-32(20-27)45-34(40)37(30)25-12-8-5-9-13-25/h4-17,23,27,29-32,38H,18-22H2,1-3H3,(H,35,39)/t27-,29+,30+,31-,32-/m1/s1

IUPAC InChI key

MCFYAJCOYWLLEO-YGMVDIOKSA-N
HWY

wwPDB Information

Atom count

87 (46 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-07-27

Last modified at

2018-11-02

Status

Released

Obsoleted

Not Assigned



HWY : Atoms of Molecule

Total Number of Atoms: 87
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C12 C C1 N N N 0 -5.733 -0.67 1.593
2 C14 C C2 N N N 0 -7.083 -2.248 2.982
3 C16 C C3 N N N 0 -3.959 -1.316 -0.103
4 C17 C C4 R N N 0 -2.665 -0.708 0.442
5 C19 C C5 S N N 0 -1.468 -1.501 -0.086
6 C21 C C6 N N N 0 0.905 -1.026 -0.376
7 O22 O O1 N N N 0 0.893 -1.726 -1.369
8 C24 C C7 R N N 0 3.225 -0.663 -0.802
9 C26 C C8 R N N 0 4.938 0.442 -2.143
10 C28 C C9 N N N 0 6.342 1.911 -1.099
11 C30 C C10 S N N 0 5.627 -0.257 -0.946
12 C41 C C11 N Y N 0 7.32 0.644 0.736
13 O51 O O2 N N N 0 6.938 2.941 -0.852
14 O27 O O3 N N N 0 5.482 1.793 -2.117
15 N29 N N1 N N N 0 6.486 0.791 -0.379
16 C46 C C12 N Y N 0 7.386 -0.574 1.399
17 C45 C C13 N Y N 0 8.21 -0.717 2.498
18 C44 C C14 N Y N 0 8.968 0.353 2.939
19 C43 C C15 N Y N 0 8.903 1.567 2.282
20 C42 C C16 N Y N 0 8.087 1.714 1.178
21 C25 C C17 N N N 0 3.433 0.493 -1.811
22 C31 C C18 N N N 0 4.51 -0.6 0.06
23 O23 O O4 N N N 0 2.046 -0.428 0.013
24 N20 N N2 N N N 0 -0.226 -0.85 0.337
25 C32 C C19 N N N 0 -1.513 -2.925 0.472
26 C38 C C20 N Y N 0 -0.405 -3.741 -0.144
27 C37 C C21 N Y N 0 -0.628 -4.436 -1.317
28 C36 C C22 N Y N 0 0.387 -5.184 -1.882
29 C35 C C23 N Y N 0 1.627 -5.237 -1.272
30 C34 C C24 N Y N 0 1.851 -4.542 -0.099
31 C33 C C25 N Y N 0 0.836 -3.79 0.463
32 O18 O O5 N N N 0 -2.678 -0.76 1.87
33 N11 N N3 N N N 0 -5.095 -0.477 0.288
34 C13 C C26 N N N 0 -6.53 -1.976 1.582
35 C15 C C27 N N N 0 -7.689 -1.858 0.589
36 S8 S S1 N N N 0 -5.657 0.69 -0.743
37 O9 O O6 N N N 0 -5.262 0.294 -2.05
38 O10 O O7 N N N 0 -7.009 0.93 -0.38
39 C5 C C28 N Y N 0 -4.774 2.173 -0.385
40 C4 C C29 N Y N 0 -3.591 2.449 -1.045
41 C3 C C30 N Y N 0 -2.898 3.61 -0.765
42 H1 H H1 N N N 0 -4.969 -0.718 2.368
43 C6 C C31 N Y N 0 -5.269 3.061 0.553
44 C7 C C32 N Y N 0 -4.58 4.224 0.835
45 C2 C C33 N Y N 0 -3.389 4.5 0.179
46 O39 O O8 N N N 0 -2.71 5.644 0.455
47 C40 C C34 N N N 0 -1.491 5.863 -0.259
48 H2 H H2 N N N 0 -6.405 0.164 1.796
49 H3 H H3 N N N 0 -7.735 -1.427 3.28
50 H4 H H4 N N N 0 -7.651 -3.178 2.974
51 H8 H H8 N N N 0 -2.585 0.329 0.117
52 H5 H H5 N N N 0 -6.258 -2.332 3.689
53 H6 H H6 N N N 0 -3.905 -1.37 -1.19
54 H7 H H7 N N N 0 -4.09 -2.318 0.305
55 H9 H H9 N N N 0 -1.507 -1.536 -1.175
56 H10 H H10 N N N 0 3.152 -1.621 -1.317
57 H11 H H11 N N N 0 5.144 -0.062 -3.086
58 H12 H H12 N N N 0 6.199 -1.132 -1.256
59 H13 H H13 N N N 0 6.794 -1.41 1.055
60 H14 H H14 N N N 0 8.262 -1.664 3.014
61 H15 H H15 N N N 0 9.611 0.239 3.799
62 H16 H H16 N N N 0 9.496 2.401 2.629
63 H24 H H24 N N N 0 -2.474 -3.379 0.232
64 H17 H H17 N N N 0 8.04 2.662 0.661
65 H18 H H18 N N N 0 2.839 0.326 -2.71
66 H19 H H19 N N N 0 3.176 1.449 -1.355
67 H20 H H20 N N N 0 4.424 0.182 0.815
68 H21 H H21 N N N 0 4.702 -1.565 0.529
69 H22 H H22 N N N 0 -0.216 -0.291 1.13
70 H23 H H23 N N N 0 -1.384 -2.895 1.554
71 H25 H H25 N N N 0 -1.597 -4.394 -1.794
72 H26 H H26 N N N 0 0.213 -5.728 -2.799
73 H27 H H27 N N N 0 2.421 -5.823 -1.713
74 H28 H H28 N N N 0 2.819 -4.584 0.377
75 H29 H H29 N N N 0 1.012 -3.243 1.378
76 H30 H H30 N N N 0 -2.747 -1.655 2.23
77 H31 H H31 N N N 0 -5.878 -2.797 1.283
78 H32 H H32 N N N 0 -8.257 -2.789 0.581
79 H33 H H33 N N N 0 -8.341 -1.037 0.888
80 H34 H H34 N N N 0 -7.294 -1.665 -0.408
81 H35 H H35 N N N 0 -3.209 1.755 -1.779
82 H36 H H36 N N N 0 -1.973 3.825 -1.28
83 H37 H H37 N N N 0 -6.196 2.845 1.063
84 H38 H H38 N N N 0 -4.967 4.917 1.567
85 H39 H H39 N N N 0 -1.051 6.809 0.055
86 H40 H H40 N N N 0 -0.796 5.05 -0.049
87 H41 H H41 N N N 0 -1.698 5.896 -1.329



HWY : Chemical Bonds

Total Number of Bonds: 91
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C25 C24 C C sing 1.55 N N
2 C25 C26 C C sing 1.54 N N
3 C15 C13 C C sing 1.53 N N
4 C14 C13 C C sing 1.53 N N
5 C24 C31 C C sing 1.55 N N
6 C24 O23 C O sing 1.45 N N
7 C26 C30 C C sing 1.55 N N
8 C26 O27 C O sing 1.46 N N
9 C13 C12 C C sing 1.53 N N
10 C31 C30 C C sing 1.54 N N
11 C30 N29 C N sing 1.47 N N
12 O22 C21 O C doub 1.21 N N
13 O23 C21 O C sing 1.35 N N
14 O27 C28 O C sing 1.34 N N
15 C12 N11 C N sing 1.47 N N
16 C21 N20 C N sing 1.35 N N
17 N29 C28 N C sing 1.34 N N
18 N29 C41 N C sing 1.4 N N
19 O10 S8 O S doub 1.42 N N
20 C28 O51 C O doub 1.22 N N
21 N11 S8 N S sing 1.66 N N
22 N11 C16 N C sing 1.47 N N
23 N20 C19 N C sing 1.46 N N
24 C46 C41 C C doub 1.39 N Y
25 C46 C45 C C sing 1.38 N Y
26 C17 C19 C C sing 1.53 N N
27 C17 C16 C C sing 1.53 N N
28 C17 O18 C O sing 1.43 N N
29 C6 C7 C C doub 1.38 N Y
30 C6 C5 C C sing 1.38 N Y
31 C41 C42 C C sing 1.39 N Y
32 S8 C5 S C sing 1.76 N N
33 S8 O9 S O doub 1.42 N N
34 C19 C32 C C sing 1.53 N N
35 C7 C2 C C sing 1.39 N Y
36 C5 C4 C C doub 1.38 N Y
37 C45 C44 C C doub 1.38 N Y
38 C42 C43 C C doub 1.38 N Y
39 C40 O39 C O sing 1.43 N N
40 C37 C36 C C doub 1.38 N Y
41 C37 C38 C C sing 1.38 N Y
42 C32 C38 C C sing 1.51 N N
43 C2 O39 C O sing 1.36 N N
44 C2 C3 C C doub 1.39 N Y
45 C36 C35 C C sing 1.38 N Y
46 C38 C33 C C doub 1.38 N Y
47 C44 C43 C C sing 1.38 N Y
48 C35 C34 C C doub 1.38 N Y
49 C4 C3 C C sing 1.38 N Y
50 C33 C34 C C sing 1.38 N Y
51 C12 H1 C H sing 1.09 N N
52 C12 H2 C H sing 1.09 N N
53 C14 H3 C H sing 1.09 N N
54 C14 H4 C H sing 1.09 N N
55 C14 H5 C H sing 1.09 N N
56 C16 H6 C H sing 1.09 N N
57 C16 H7 C H sing 1.09 N N
58 C17 H8 C H sing 1.09 N N
59 C19 H9 C H sing 1.09 N N
60 C24 H10 C H sing 1.09 N N
61 C26 H11 C H sing 1.09 N N
62 C30 H12 C H sing 1.09 N N
63 C46 H13 C H sing 1.08 N N
64 C45 H14 C H sing 1.08 N N
65 C44 H15 C H sing 1.08 N N
66 C43 H16 C H sing 1.08 N N
67 C42 H17 C H sing 1.08 N N
68 C25 H18 C H sing 1.09 N N
69 C25 H19 C H sing 1.09 N N
70 C31 H20 C H sing 1.09 N N
71 C31 H21 C H sing 1.09 N N
72 N20 H22 N H sing 0.97 N N
73 C32 H23 C H sing 1.09 N N
74 C32 H24 C H sing 1.09 N N
75 C37 H25 C H sing 1.08 N N
76 C36 H26 C H sing 1.08 N N
77 C35 H27 C H sing 1.08 N N
78 C34 H28 C H sing 1.08 N N
79 C33 H29 C H sing 1.08 N N
80 O18 H30 O H sing 0.97 N N
81 C13 H31 C H sing 1.09 N N
82 C15 H32 C H sing 1.09 N N
83 C15 H33 C H sing 1.09 N N
84 C15 H34 C H sing 1.09 N N
85 C4 H35 C H sing 1.08 N N
86 C3 H36 C H sing 1.08 N N
87 C6 H37 C H sing 1.08 N N
88 C7 H38 C H sing 1.08 N N
89 C40 H39 C H sing 1.09 N N
90 C40 H40 C H sing 1.09 N N
91 C40 H41 C H sing 1.09 N N



HWY : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
HWY 6e7j Open in New Window Bound ligand 1 1