Chemical Components in the PDB

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NJG : Summary

Code

NJG

One-letter code

X

Molecule name

(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{({4-[(1R)-1,2-dihydroxyethyl]phenyl}sulfonyl)[(2S)-2-methylbutyl]amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate

Systematic names

ProgramVersionName
ACDLabs 12.01 (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{({4-[(1R)-1,2-dihydroxyethyl]phenyl}sulfonyl)[(2S)-2-methylbutyl]amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate
OpenEye OEToolkits 2.0.7 [(3~{a}~{S},4~{R},6~{a}~{R})-2,3,3~{a},4,5,6~{a}-hexahydrofuro[2,3-b]furan-4-yl] ~{N}-[(2~{S},3~{R})-4-[[4-[(1~{R})-1,2-bis(oxidanyl)ethyl]phenyl]sulfonyl-[(2~{S})-2-methylbutyl]amino]-3-oxidanyl-1-phenyl-butan-2-yl]carbamate

Formula

C30 H42 N2 O9 S

Formal charge

0

Molecular weight

606.727 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(C(Cc1ccccc1)NC(OC2C3C(OC2)OCC3)=O)(CN(CC(C)CC)S(c4ccc(cc4)C(CO)O)(=O)=O)O
SMILES CACTVS 3.385 CC[CH](C)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)O[CH]2CO[CH]3OCC[CH]23)[S](=O)(=O)c4ccc(cc4)[CH](O)CO
SMILES OpenEye OEToolkits 2.0.7 CCC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2COC3C2CCO3)O)S(=O)(=O)c4ccc(cc4)C(CO)O
Canonical SMILES CACTVS 3.385 CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[S](=O)(=O)c4ccc(cc4)[C@@H](O)CO
Canonical SMILES OpenEye OEToolkits 2.0.7 CC[C@H](C)CN(C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)c4ccc(cc4)[C@H](CO)O

IUPAC InChI

InChI=1S/C30H42N2O9S/c1-3-20(2)16-32(42(37,38)23-11-9-22(10-12-23)27(35)18-33)17-26(34)25(15-21-7-5-4-6-8-21)31-30(36)41-28-19-40-29-24(28)13-14-39-29/h4-12,20,24-29,33-35H,3,13-19H2,1-2H3,(H,31,36)/t20-,24-,25-,26+,27-,28-,29+/m0/s1

IUPAC InChI key

ZFBZVUBZCNSMDT-XXHYDFKDSA-N
NJG

wwPDB Information

Atom count

84 (42 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-05-14

Last modified at

2019-08-16

Status

Released

Obsoleted

Not Assigned



NJG : Atoms of Molecule

Total Number of Atoms: 84
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C13 C C1 R N N 0 0.373 0.931 0.508
2 C15 C C2 S N N 0 1.395 -0.05 -0.069
3 C17 C C3 N N N 0 3.824 -0.073 -0.263
4 C20 C C4 R N N 0 6.183 -0.18 -0.604
5 C21 C C5 N N N 0 6.646 0.977 -1.517
6 C24 C C6 R N N 0 8.452 0.603 -0.133
7 C26 C C7 N N N 0 8.458 0.474 2.217
8 C28 C C8 N N N 0 1.026 -1.475 0.35
9 C01 C C9 N Y N 0 -6.564 -0.831 0.097
10 C02 C C10 N Y N 0 -5.406 -1.528 0.386
11 C03 C C11 N Y N 0 -4.295 -0.856 0.859
12 C04 C C12 N Y N 0 -4.341 0.513 1.042
13 C05 C C13 N Y N 0 -5.5 1.211 0.754
14 C06 C C14 N Y N 0 -6.611 0.538 0.281
15 C11 C C15 N N N 0 -2.038 2.97 -0.348
16 C12 C C16 N N N 0 -0.998 0.667 -0.119
17 C23 C C17 S N N 0 7.407 -0.468 0.287
18 C25 C C18 N N N 0 7.081 -0.054 1.744
19 C29 C C19 N Y N 0 1.96 -2.452 -0.317
20 C30 C C20 N Y N 0 1.642 -2.975 -1.557
21 C31 C C21 N Y N 0 2.498 -3.872 -2.169
22 C32 C C22 N Y N 0 3.672 -4.244 -1.542
23 C33 C C23 N Y N 0 3.991 -3.72 -0.303
24 C34 C C24 N Y N 0 3.137 -2.82 0.307
25 C35 C C25 N N N 0 -8.582 -2.116 0.752
26 C36 C C26 N N N 0 -2.87 3.832 -4.005
27 C37 C C27 S N N 0 -2.531 2.749 -1.78
28 C38 C C28 N N N 0 -2.497 4.075 -2.542
29 C39 C C29 N N N 0 -3.965 2.215 -1.748
30 C40 C C30 R N N 0 -7.774 -1.563 -0.424
31 N10 N N1 N N N 0 -1.949 1.681 0.343
32 N16 N N2 N N N 0 2.729 0.279 0.44
33 O08 O O1 N N N 0 -3.386 2.631 2.11
34 O09 O O2 N N N 0 -2.217 0.45 2.465
35 O14 O O3 N N N 0 0.291 0.757 1.924
36 O18 O O4 N N N 0 3.705 -0.663 -1.318
37 O19 O O5 N N N 0 5.05 0.229 0.205
38 O22 O O6 N N N 0 7.68 1.646 -0.767
39 O27 O O7 N N N 0 9.036 1.116 1.07
40 O41 O O8 N N N 0 -7.354 -2.641 -1.263
41 O42 O O9 N N N 0 -9.787 -2.708 0.265
42 S07 S S1 N N N 0 -2.924 1.37 1.645
43 H131 H H1 N N N 0 0.683 1.952 0.285
44 H151 H H2 N N N 0 1.393 0.021 -1.156
45 H201 H H3 N N N 0 5.929 -1.057 -1.2
46 H211 H H4 N N N 0 7.048 0.586 -2.452
47 H212 H H5 N N N 0 5.818 1.658 -1.716
48 H241 H H6 N N N 0 9.205 0.192 -0.805
49 H261 H H7 N N N 0 8.332 1.183 3.035
50 H262 H H8 N N N 0 9.094 -0.355 2.53
51 H281 H H9 N N N 0 1.114 -1.57 1.432
52 H282 H H10 N N N 0 0.001 -1.688 0.049
53 H021 H H11 N N N 0 -5.37 -2.598 0.243
54 H031 H H12 N N N 0 -3.39 -1.401 1.085
55 H051 H H13 N N N 0 -5.536 2.28 0.897
56 H061 H H14 N N N 0 -7.516 1.083 0.055
57 H111 H H15 N N N 0 -1.054 3.439 -0.371
58 H112 H H16 N N N 0 -2.737 3.618 0.181
59 H122 H H17 N N N 0 -0.916 0.713 -1.205
60 H121 H H18 N N N 0 -1.348 -0.322 0.178
61 H231 H H19 N N N 0 7.773 -1.491 0.192
62 H251 H H20 N N N 0 6.765 -0.914 2.336
63 H252 H H21 N N N 0 6.328 0.735 1.769
64 H301 H H22 N N N 0 0.724 -2.684 -2.046
65 H311 H H23 N N N 0 2.249 -4.281 -3.137
66 H321 H H24 N N N 0 4.341 -4.944 -2.02
67 H331 H H25 N N N 0 4.908 -4.011 0.187
68 H341 H H26 N N N 0 3.387 -2.408 1.273
69 H352 H H27 N N N 0 -7.992 -2.869 1.275
70 H351 H H28 N N N 0 -8.827 -1.305 1.437
71 H362 H H29 N N N 0 -2.846 4.777 -4.548
72 H361 H H30 N N N 0 -2.158 3.138 -4.451
73 H363 H H31 N N N 0 -3.873 3.408 -4.059
74 H371 H H32 N N N 0 -1.885 2.026 -2.279
75 H382 H H33 N N N 0 -1.494 4.499 -2.488
76 H381 H H34 N N N 0 -3.209 4.769 -2.095
77 H391 H H35 N N N 0 -4.592 2.894 -1.17
78 H393 H H36 N N N 0 -4.348 2.145 -2.766
79 H392 H H37 N N N 0 -3.975 1.228 -1.287
80 H401 H H38 N N N 0 -8.394 -0.876 -1.0
81 H161 H H39 N N N 0 2.824 0.749 1.283
82 H141 H H40 N N N 0 0.019 -0.131 2.196
83 H411 H H41 N N N 0 -6.797 -3.293 -0.815
84 H421 H H42 N N N 0 -10.35 -3.08 0.957



NJG : Chemical Bonds

Total Number of Bonds: 87
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O42 C35 O C sing 1.43 N N
2 O41 C40 O C sing 1.43 N N
3 C35 C40 C C sing 1.53 N N
4 C40 C01 C C sing 1.51 N N
5 C02 C01 C C doub 1.38 N Y
6 C02 C03 C C sing 1.38 N Y
7 C01 C06 C C sing 1.38 N Y
8 C38 C36 C C sing 1.53 N N
9 C38 C37 C C sing 1.53 N N
10 O14 C13 O C sing 1.43 N N
11 C03 C04 C C doub 1.38 N Y
12 C06 C05 C C doub 1.38 N Y
13 C12 C13 C C sing 1.53 N N
14 C12 N10 C N sing 1.46 N N
15 C11 C37 C C sing 1.53 N N
16 C11 N10 C N sing 1.47 N N
17 C37 C39 C C sing 1.53 N N
18 C13 C15 C C sing 1.53 N N
19 C04 C05 C C sing 1.38 N Y
20 C04 S07 C S sing 1.76 N N
21 N10 S07 N S sing 1.66 N N
22 S07 O08 S O doub 1.42 N N
23 S07 O09 S O doub 1.42 N N
24 C15 C28 C C sing 1.53 N N
25 C15 N16 C N sing 1.47 N N
26 C28 C29 C C sing 1.51 N N
27 N16 C17 N C sing 1.35 N N
28 C17 O19 C O sing 1.35 N N
29 C17 O18 C O doub 1.21 N N
30 C29 C34 C C doub 1.38 N Y
31 C29 C30 C C sing 1.38 N Y
32 O19 C20 O C sing 1.45 N N
33 C34 C33 C C sing 1.38 N Y
34 O22 C21 O C sing 1.44 N N
35 O22 C24 O C sing 1.44 N N
36 C21 C20 C C sing 1.54 N N
37 C30 C31 C C doub 1.38 N Y
38 C20 C23 C C sing 1.54 N N
39 O27 C26 O C sing 1.44 N N
40 O27 C24 O C sing 1.43 N N
41 C26 C25 C C sing 1.55 N N
42 C33 C32 C C doub 1.38 N Y
43 C24 C23 C C sing 1.55 N N
44 C23 C25 C C sing 1.55 N N
45 C31 C32 C C sing 1.38 N Y
46 C13 H131 C H sing 1.09 N N
47 C15 H151 C H sing 1.09 N N
48 C20 H201 C H sing 1.09 N N
49 C21 H211 C H sing 1.09 N N
50 C21 H212 C H sing 1.09 N N
51 C24 H241 C H sing 1.09 N N
52 C26 H261 C H sing 1.09 N N
53 C26 H262 C H sing 1.09 N N
54 C28 H281 C H sing 1.09 N N
55 C28 H282 C H sing 1.09 N N
56 C02 H021 C H sing 1.08 N N
57 C03 H031 C H sing 1.08 N N
58 C05 H051 C H sing 1.08 N N
59 C06 H061 C H sing 1.08 N N
60 C11 H111 C H sing 1.09 N N
61 C11 H112 C H sing 1.09 N N
62 C12 H122 C H sing 1.09 N N
63 C12 H121 C H sing 1.09 N N
64 C23 H231 C H sing 1.09 N N
65 C25 H251 C H sing 1.09 N N
66 C25 H252 C H sing 1.09 N N
67 C30 H301 C H sing 1.08 N N
68 C31 H311 C H sing 1.08 N N
69 C32 H321 C H sing 1.08 N N
70 C33 H331 C H sing 1.08 N N
71 C34 H341 C H sing 1.08 N N
72 C35 H352 C H sing 1.09 N N
73 C35 H351 C H sing 1.09 N N
74 C36 H362 C H sing 1.09 N N
75 C36 H361 C H sing 1.09 N N
76 C36 H363 C H sing 1.09 N N
77 C37 H371 C H sing 1.09 N N
78 C38 H382 C H sing 1.09 N N
79 C38 H381 C H sing 1.09 N N
80 C39 H391 C H sing 1.09 N N
81 C39 H393 C H sing 1.09 N N
82 C39 H392 C H sing 1.09 N N
83 C40 H401 C H sing 1.09 N N
84 N16 H161 N H sing 0.97 N N
85 O14 H141 O H sing 0.97 N N
86 O41 H411 O H sing 0.97 N N
87 O42 H421 O H sing 0.97 N N



NJG : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
NJG 6oxz Open in New Window Bound ligand 1 1
NJG 7m9h Open in New Window Bound ligand 1 1