Chemical Components in the PDB

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GKG : Summary

Code

GKG

One-letter code

X

Molecule name

1,1,1-trifluoro-2-methylpropan-2-yl [(2R,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}-5, 16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6- yl]carbamate

Systematic names

ProgramVersionName
ACDLabs 12.01 1,1,1-trifluoro-2-methylpropan-2-yl [(2R,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl]carbamate
OpenEye OEToolkits 2.0.6 [1,1,1-tris(fluoranyl)-2-methyl-propan-2-yl] ~{N}-[(1~{S},4~{R},6~{S},7~{Z},14~{S},18~{R})-18-(7-methoxy-3-methyl-quinoxalin-2-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-bis(oxidanylidene)-3,16-diazatricyclo[14.3.0.0^{4,6}]nonadec-7-en-14-yl]carbamate

Formula

C37 H47 F3 N6 O9 S

Formal charge

0

Molecular weight

808.864 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C2CCCC=CC6C(NC(C1CC(CN1C(C(C2)NC(=O)OC(C)(C(F)(F)F)C)=O)Oc4nc3cc(OC)ccc3nc4C)=O)(C(NS(C5(CC5)C)(=O)=O)=O)C6
SMILES CACTVS 3.385 COc1ccc2nc(C)c(O[CH]3C[CH]4N(C3)C(=O)[CH](CCCCCC=C[CH]5C[C]5(NC4=O)C(=O)N[S](=O)(=O)C6(C)CC6)NC(=O)OC(C)(C)C(F)(F)F)nc2c1
SMILES OpenEye OEToolkits 2.0.6 Cc1c(nc2cc(ccc2n1)OC)OC3CC4C(=O)NC5(CC5C=CCCCCCC(C(=O)N4C3)NC(=O)OC(C)(C)C(F)(F)F)C(=O)NS(=O)(=O)C6(CC6)C
Canonical SMILES CACTVS 3.385 COc1ccc2nc(C)c(O[C@@H]3C[C@@H]4N(C3)C(=O)[C@H](CCCCC\C=C/[C@@H]5C[C@]5(NC4=O)C(=O)N[S](=O)(=O)C6(C)CC6)NC(=O)OC(C)(C)C(F)(F)F)nc2c1
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1c(nc2cc(ccc2n1)OC)O[C@@H]3C[C@H]4C(=O)N[C@@]5(C[C@H]5/C=C\CCCCC[C@@H](C(=O)N4C3)NC(=O)OC(C)(C)C(F)(F)F)C(=O)NS(=O)(=O)C6(CC6)C

IUPAC InChI

InChI=1S/C37H47F3N6O9S/c1-21-30(42-27-17-23(53-5)13-14-25(27)41-21)54-24-18-28-29(47)44-36(32(49)45-56(51,52)35(4)15-16-35)19-22(36)11-9-7-6-8-10-12-26(31(48)46(28)20-24)43-33(50)55-34(2,3)37(38,39)40/h9,11,13-14,17,22,24,26,28H,6-8,10,12,15-16,18-20H2,1-5H3,(H,43,50)(H,44,47)(H,45,49)/b11-9-/t22-,24-,26+,28+,36-/m1/s1

IUPAC InChI key

ZOQBCVXDXFPSSL-DDAYHPHASA-N
GKG

wwPDB Information

Atom count

103 (56 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-05-24

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned



GKG : 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 C10 C C1 N N N 0 -1.689 -3.767 -1.288
2 C13 C C2 S N N 0 -5.641 -1.777 1.62
3 C15 C C3 N N N 0 3.607 2.929 4.17
4 C17 C C4 R N N 0 0.668 1.54 1.43
5 C20 C C5 N N N 0 -0.268 -3.863 -0.73
6 C21 C C6 N N N 0 -2.499 -4.983 -0.835
7 C22 C C7 N N N 0 -7.064 2.389 -1.393
8 C24 C C8 N N N 0 -7.649 3.09 -2.621
9 C26 C C9 N N N 0 5.042 -2.777 -0.78
10 C28 C C10 N N N 0 6.303 -2.977 0.063
11 C01 C C11 N Y N 0 2.835 2.425 1.827
12 C02 C C12 N N N 0 -0.709 1.573 2.112
13 C03 C C13 N N N 0 -4.501 -3.787 0.056
14 C04 C C14 N N N 0 -5.827 -3.195 -0.349
15 C05 C C15 R N N 0 -4.997 -0.39 1.564
16 C06 C C16 N N N 0 -2.656 0.156 1.471
17 C07 C C17 N N N 0 -5.149 0.403 0.295
18 C08 C C18 N N N 0 0.888 0.085 0.994
19 C09 C C19 S N N 0 0.248 -2.461 -0.397
20 C11 C C20 N N N 0 -3.99 -4.713 -1.049
21 C12 C C21 N N N 0 -6.365 -2.251 0.387
22 C14 C C22 N N N 0 -6.241 -0.62 2.42
23 C16 C C23 N Y N 0 3.829 2.932 2.679
24 C18 C C24 S N N 0 -1.258 0.144 2.033
25 C19 C C25 N N N 0 -0.72 -1.781 0.537
26 C23 C C26 N N N 0 -7.441 1.574 -2.632
27 C25 C C27 N N N 0 2.677 -2.618 -0.504
28 C27 C C28 N N N 0 5.116 -1.427 -1.497
29 C29 C C29 N N N 0 4.938 -3.899 -1.815
30 C30 C C30 N Y N 0 4.152 2.897 0.004
31 C31 C C31 N Y N 0 4.37 2.898 -1.382
32 C32 C C32 N Y N 0 5.549 3.4 -1.883
33 C33 C C33 N N N 0 7.006 3.937 -3.683
34 C34 C C34 N Y N 0 6.531 3.908 -1.026
35 C35 C C35 N Y N 0 6.344 3.917 0.321
36 C36 C C36 N Y N 0 5.151 3.412 0.868
37 C37 C C37 N N N 0 -7.961 2.257 -0.161
38 F53 F F1 N N N 0 7.429 -2.951 -0.768
39 F54 F F2 N N N 0 6.399 -1.951 1.009
40 F55 F F3 N N N 0 6.236 -4.211 0.718
41 N38 N N1 N N N 0 -0.387 -0.621 1.135
42 N39 N N2 N N N 0 -3.699 -0.245 2.249
43 N40 N N3 N N N 0 -5.018 1.745 0.319
44 N41 N N4 N N N 0 1.559 -2.563 0.247
45 N42 N N5 N Y N 0 3.014 2.415 0.522
46 N43 N N6 N Y N 0 4.95 3.408 2.191
47 O44 O O1 N N N 0 1.684 1.937 2.352
48 O45 O O2 N N N 0 -1.804 -2.281 0.751
49 O46 O O3 N N N 0 -2.851 0.521 0.331
50 O47 O O4 N N N 0 -4.508 1.992 -2.048
51 O48 O O5 N N N 0 -5.043 3.971 -0.663
52 O49 O O6 N N N 0 2.604 -2.499 -1.712
53 O50 O O7 N N N 0 3.874 -2.804 0.082
54 O51 O O8 N N N 0 5.763 3.403 -3.225
55 O56 O O9 N N N 0 -5.39 -0.164 -0.75
56 S52 S S1 N N N 0 -5.298 2.629 -1.053
57 H101 H H1 N N N 0 -2.164 -2.857 -0.921
58 H102 H H2 N N N 0 -1.651 -3.742 -2.378
59 H131 H H3 N N N 0 -5.113 -2.552 2.179
60 H151 H H4 N N N 0 3.977 1.994 4.59
61 H152 H H5 N N N 0 4.141 3.766 4.618
62 H153 H H6 N N N 0 2.541 3.025 4.378
63 H171 H H7 N N N 0 0.672 2.197 0.561
64 H201 H H8 N N N 0 -0.274 -4.472 0.174
65 H202 H H9 N N N 0 0.383 -4.322 -1.473
66 H212 H H10 N N N 0 -2.201 -5.856 -1.417
67 H211 H H11 N N N 0 -2.312 -5.17 0.222
68 H241 H H12 N N N 0 -8.672 3.458 -2.55
69 H242 H H13 N N N 0 -6.972 3.696 -3.224
70 H021 H H14 N N N 0 -0.605 1.878 3.153
71 H022 H H15 N N N 0 -1.372 2.259 1.585
72 H032 H H16 N N N 0 -3.781 -2.985 0.22
73 H031 H H17 N N N 0 -4.626 -4.356 0.978
74 H041 H H18 N N N 0 -6.329 -3.544 -1.237
75 H081 H H19 N N N 0 1.213 0.056 -0.046
76 H082 H H20 N N N 0 1.64 -0.381 1.63
77 H091 H H21 N N N 0 0.337 -1.879 -1.314
78 H111 H H22 N N N 0 -4.137 -4.237 -2.018
79 H112 H H23 N N N 0 -4.538 -5.654 -1.018
80 H121 H H24 N N N 0 -7.313 -1.818 0.111
81 H142 H H25 N N N 0 -7.181 -0.198 2.065
82 H141 H H26 N N N 0 -6.112 -0.636 3.502
83 H181 H H27 N N N 0 -1.261 -0.311 3.022
84 H231 H H28 N N N 0 -6.629 1.182 -3.243
85 H232 H H29 N N N 0 -8.329 0.945 -2.569
86 H272 H H30 N N N 0 5.253 -0.633 -0.762
87 H273 H H31 N N N 0 5.957 -1.43 -2.191
88 H293 H H34 N N N 0 5.814 -3.879 -2.463
89 H271 H H32 N N N 0 4.191 -1.257 -2.047
90 H292 H H33 N N N 0 4.039 -3.757 -2.416
91 H291 H H35 N N N 0 4.885 -4.861 -1.305
92 H311 H H36 N N N 0 3.618 2.508 -2.051
93 H332 H H37 N N N 0 7.092 4.978 -3.371
94 H333 H H38 N N N 0 7.828 3.362 -3.257
95 H331 H H39 N N N 0 7.048 3.879 -4.771
96 H341 H H40 N N N 0 7.45 4.297 -1.439
97 H351 H H41 N N N 0 7.111 4.312 0.971
98 H372 H H42 N N N 0 -8.854 1.688 -0.42
99 H371 H H43 N N N 0 -7.418 1.741 0.631
100 H373 H H44 N N N 0 -8.251 3.25 0.185
101 H391 H H45 N N N 0 -3.595 -0.424 3.197
102 H401 H H46 N N N 0 -4.759 2.192 1.139
103 H411 H H47 N N N 0 1.624 -2.591 1.215



GKG : Chemical Bonds

Total Number of Bonds: 108
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 F53 C28 F C sing 1.4 N N
2 F54 C28 F C sing 1.4 N N
3 C28 F55 C F sing 1.4 N N
4 C28 C26 C C sing 1.53 N N
5 C14 C13 C C sing 1.53 N N
6 C14 C05 C C sing 1.53 N N
7 C29 C26 C C sing 1.53 N N
8 C15 C16 C C sing 1.51 N N
9 C26 O50 C O sing 1.45 N N
10 C26 C27 C C sing 1.53 N N
11 O50 C25 O C sing 1.35 N N
12 N43 C16 N C doub 1.31 N Y
13 N43 C36 N C sing 1.34 N Y
14 C13 C05 C C sing 1.53 N N
15 C13 C12 C C sing 1.51 N N
16 C05 N39 C N sing 1.47 N N
17 C05 C07 C C sing 1.5 N N
18 C16 C01 C C sing 1.4 N Y
19 N39 C06 N C sing 1.36 N N
20 C12 C04 C C doub 1.31 Z N
21 O56 C07 O C doub 1.21 N N
22 C35 C36 C C doub 1.41 N Y
23 C35 C34 C C sing 1.36 N Y
24 O45 C19 O C doub 1.21 N N
25 C07 N40 C N sing 1.35 N N
26 C25 N41 C N sing 1.35 N N
27 C25 O49 C O doub 1.22 N N
28 C36 C30 C C sing 1.42 N Y
29 C04 C03 C C sing 1.51 N N
30 N41 C09 N C sing 1.46 N N
31 O47 S52 O S doub 1.42 N N
32 C06 C18 C C sing 1.51 N N
33 C06 O46 C O doub 1.21 N N
34 C01 O44 C O sing 1.36 N N
35 C01 N42 C N doub 1.32 N Y
36 C34 C32 C C doub 1.4 N Y
37 C19 N38 C N sing 1.35 N N
38 C19 C09 C C sing 1.51 N N
39 C18 N38 C N sing 1.47 N N
40 C18 C02 C C sing 1.53 N N
41 N40 S52 N S sing 1.66 N N
42 C03 C11 C C sing 1.53 N N
43 O44 C17 O C sing 1.43 N N
44 N38 C08 N C sing 1.46 N N
45 C30 N42 C N sing 1.34 N Y
46 C30 C31 C C doub 1.4 N Y
47 C09 C20 C C sing 1.53 N N
48 S52 O48 S O doub 1.42 N N
49 S52 C22 S C sing 1.81 N N
50 C02 C17 C C sing 1.54 N N
51 C20 C10 C C sing 1.53 N N
52 C32 C31 C C sing 1.38 N Y
53 C32 O51 C O sing 1.36 N N
54 C17 C08 C C sing 1.53 N N
55 C23 C22 C C sing 1.53 N N
56 C23 C24 C C sing 1.53 N N
57 C11 C21 C C sing 1.53 N N
58 C22 C24 C C sing 1.53 N N
59 C22 C37 C C sing 1.53 N N
60 C10 C21 C C sing 1.53 N N
61 O51 C33 O C sing 1.43 N N
62 C10 H101 C H sing 1.09 N N
63 C10 H102 C H sing 1.09 N N
64 C13 H131 C H sing 1.09 N N
65 C15 H151 C H sing 1.09 N N
66 C15 H152 C H sing 1.09 N N
67 C15 H153 C H sing 1.09 N N
68 C17 H171 C H sing 1.09 N N
69 C20 H201 C H sing 1.09 N N
70 C20 H202 C H sing 1.09 N N
71 C21 H212 C H sing 1.09 N N
72 C21 H211 C H sing 1.09 N N
73 C24 H241 C H sing 1.09 N N
74 C24 H242 C H sing 1.09 N N
75 C02 H021 C H sing 1.09 N N
76 C02 H022 C H sing 1.09 N N
77 C03 H032 C H sing 1.09 N N
78 C03 H031 C H sing 1.09 N N
79 C04 H041 C H sing 1.08 N N
80 C08 H081 C H sing 1.09 N N
81 C08 H082 C H sing 1.09 N N
82 C09 H091 C H sing 1.09 N N
83 C11 H111 C H sing 1.09 N N
84 C11 H112 C H sing 1.09 N N
85 C12 H121 C H sing 1.08 N N
86 C14 H142 C H sing 1.09 N N
87 C14 H141 C H sing 1.09 N N
88 C18 H181 C H sing 1.09 N N
89 C23 H231 C H sing 1.09 N N
90 C23 H232 C H sing 1.09 N N
91 C27 H272 C H sing 1.09 N N
92 C27 H273 C H sing 1.09 N N
93 C27 H271 C H sing 1.09 N N
94 C29 H292 C H sing 1.09 N N
95 C29 H293 C H sing 1.09 N N
96 C29 H291 C H sing 1.09 N N
97 C31 H311 C H sing 1.08 N N
98 C33 H332 C H sing 1.09 N N
99 C33 H333 C H sing 1.09 N N
100 C33 H331 C H sing 1.09 N N
101 C34 H341 C H sing 1.08 N N
102 C35 H351 C H sing 1.08 N N
103 C37 H372 C H sing 1.09 N N
104 C37 H371 C H sing 1.09 N N
105 C37 H373 C H sing 1.09 N N
106 N39 H391 N H sing 0.97 N N
107 N40 H401 N H sing 0.97 N N
108 N41 H411 N H sing 0.97 N N



GKG : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
GKG 6dis Open in New Window Bound ligand 1 1
GKG 6diw Open in New Window Bound ligand 1 1