|
J1H : Summary
Code
|
J1H
|
One-letter code
|
X
|
Molecule name
|
[(3~{R})-3-[[4-[[4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]phenyl]carbonylsulfamoyl]-2-nitro-phenyl]amino]-4-phenylsulfanyl-butyl]-(2-hydroxy-2-oxoethyl)-dimethyl-azanium
|
Systematic names
|
|
Formula
|
C44 H48 Cl N6 O7 S2
|
Formal charge
|
1
|
Molecular weight
|
872.471 Da
|
SMILES
|
Type | Program | Version | Descriptor |
SMILES
|
CACTVS |
3.385 |
C[N+](C)(CC[CH](CSc1ccccc1)Nc2ccc(cc2[N+]([O-])=O)[S](=O)(=O)NC(=O)c3ccc(cc3)N4CCN(CC4)Cc5ccccc5c6ccc(Cl)cc6)CC(O)=O |
SMILES
|
OpenEye OEToolkits |
2.0.6 |
C[N+](C)(CCC(CSc1ccccc1)Nc2ccc(cc2[N+](=O)[O-])S(=O)(=O)NC(=O)c3ccc(cc3)N4CCN(CC4)Cc5ccccc5c6ccc(cc6)Cl)CC(=O)O |
Canonical SMILES
|
CACTVS |
3.385 |
C[N+](C)(CC[C@H](CSc1ccccc1)Nc2ccc(cc2[N+]([O-])=O)[S](=O)(=O)NC(=O)c3ccc(cc3)N4CCN(CC4)Cc5ccccc5c6ccc(Cl)cc6)CC(O)=O |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.6 |
C[N+](C)(CC[C@H](CSc1ccccc1)Nc2ccc(cc2[N+](=O)[O-])S(=O)(=O)NC(=O)c3ccc(cc3)N4CCN(CC4)Cc5ccccc5c6ccc(cc6)Cl)CC(=O)O |
|
IUPAC InChI | InChI=1S/C44H47ClN6O7S2/c1-51(2,30-43(52)53)27-22-36(31-59-38-9-4-3-5-10-38)46-41-21-20-39(28-42(41)50(55)56)60(57,58)47-44(54)33-14-18-37(19-15-33)49-25-23-48(24-26-49)29-34-8-6-7-11-40(34)32-12-16-35(45)17-13-32/h3-21,28,36,46H,22-27,29-31H2,1-2H3,(H-,47,52,53,54)/p+1/t36-/m1/s1 |
IUPAC InChI key | RWBVZZCFXRVCAC-PSXMRANNSA-O |
|
wwPDB Information |
Atom count
|
108 (60 without Hydrogen)
|
Polymer type
|
Bound ligand
|
Type description
|
NON-POLYMER
|
Type code
|
HETAIN
|
Is modified
|
No
|
Standard parent
|
Not Assigned
|
Defined at
|
2019-01-11
|
Last modified at
|
2019-06-07
|
Status
|
Released
|
Obsoleted
|
Not Assigned
|
|
|
J1H : Atoms of Molecule
Total Number of Atoms: 108
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
C1 |
C |
C1 |
N |
Y |
N |
0 |
-9.589 |
-0.037 |
-1.934 |
2 |
C2 |
C |
C2 |
N |
Y |
N |
0 |
-9.781 |
-1.389 |
-2.132 |
3 |
C3 |
C |
C3 |
N |
Y |
N |
0 |
-10.458 |
-2.14 |
-1.187 |
4 |
CL4 |
CL |
CL1 |
N |
N |
N |
0 |
-10.696 |
-3.841 |
-1.442 |
5 |
C5 |
C |
C4 |
N |
Y |
N |
0 |
-10.946 |
-1.54 |
-0.039 |
6 |
C6 |
C |
C5 |
N |
Y |
N |
0 |
-10.76 |
-0.189 |
0.168 |
7 |
C7 |
C |
C6 |
N |
Y |
N |
0 |
-10.074 |
0.571 |
-0.778 |
8 |
C8 |
C |
C7 |
N |
Y |
N |
0 |
-9.87 |
2.024 |
-0.56 |
9 |
C9 |
C |
C8 |
N |
Y |
N |
0 |
-10.321 |
2.943 |
-1.505 |
10 |
C10 |
C |
C9 |
N |
Y |
N |
0 |
-10.128 |
4.294 |
-1.297 |
11 |
C11 |
C |
C10 |
N |
Y |
N |
0 |
-9.49 |
4.736 |
-0.153 |
12 |
C12 |
C |
C11 |
N |
Y |
N |
0 |
-9.041 |
3.828 |
0.789 |
13 |
C13 |
C |
C12 |
N |
Y |
N |
0 |
-9.233 |
2.476 |
0.595 |
14 |
C14 |
C |
C13 |
N |
N |
N |
0 |
-8.744 |
1.488 |
1.622 |
15 |
N15 |
N |
N1 |
N |
N |
N |
0 |
-7.488 |
0.882 |
1.159 |
16 |
C18 |
C |
C14 |
N |
N |
N |
0 |
-7.104 |
-0.251 |
2.013 |
17 |
C19 |
C |
C15 |
N |
N |
N |
0 |
-5.838 |
-0.903 |
1.452 |
18 |
C16 |
C |
C16 |
N |
N |
N |
0 |
-6.412 |
1.88 |
1.098 |
19 |
C17 |
C |
C17 |
N |
N |
N |
0 |
-5.146 |
1.229 |
0.538 |
20 |
N20 |
N |
N2 |
N |
N |
N |
0 |
-4.762 |
0.096 |
1.391 |
21 |
C21 |
C |
C18 |
N |
Y |
N |
0 |
-3.574 |
-0.478 |
0.953 |
22 |
C24 |
C |
C19 |
N |
Y |
N |
0 |
-2.919 |
0.044 |
-0.159 |
23 |
C25 |
C |
C20 |
N |
Y |
N |
0 |
-1.743 |
-0.522 |
-0.595 |
24 |
C22 |
C |
C21 |
N |
Y |
N |
0 |
-3.038 |
-1.57 |
1.631 |
25 |
C23 |
C |
C22 |
N |
Y |
N |
0 |
-1.862 |
-2.139 |
1.201 |
26 |
C26 |
C |
C23 |
N |
Y |
N |
0 |
-1.205 |
-1.622 |
0.08 |
27 |
C27 |
C |
C24 |
N |
N |
N |
0 |
0.055 |
-2.231 |
-0.385 |
28 |
O28 |
O |
O1 |
N |
N |
N |
0 |
0.628 |
-1.776 |
-1.357 |
29 |
N29 |
N |
N3 |
N |
N |
N |
0 |
0.572 |
-3.291 |
0.267 |
30 |
S30 |
S |
S1 |
N |
N |
N |
0 |
1.987 |
-3.974 |
-0.255 |
31 |
O31 |
O |
O2 |
N |
N |
N |
0 |
2.28 |
-5.031 |
0.649 |
32 |
O32 |
O |
O3 |
N |
N |
N |
0 |
1.848 |
-4.166 |
-1.656 |
33 |
C33 |
C |
C25 |
N |
Y |
N |
0 |
3.257 |
-2.772 |
-0.041 |
34 |
C34 |
C |
C26 |
N |
Y |
N |
0 |
3.962 |
-2.716 |
1.147 |
35 |
C35 |
C |
C27 |
N |
Y |
N |
0 |
4.958 |
-1.775 |
1.318 |
36 |
N36 |
N |
N4 |
N |
N |
N |
1 |
5.712 |
-1.716 |
2.59 |
37 |
O38 |
O |
O4 |
N |
N |
N |
-1 |
6.045 |
-0.639 |
3.052 |
38 |
O37 |
O |
O5 |
N |
N |
N |
0 |
5.999 |
-2.745 |
3.176 |
39 |
C39 |
C |
C28 |
N |
Y |
N |
0 |
3.552 |
-1.89 |
-1.065 |
40 |
C40 |
C |
C29 |
N |
Y |
N |
0 |
4.547 |
-0.947 |
-0.901 |
41 |
C44 |
C |
C32 |
N |
N |
N |
0 |
7.906 |
1.605 |
-0.492 |
42 |
C41 |
C |
C30 |
N |
Y |
N |
0 |
5.253 |
-0.884 |
0.294 |
43 |
N42 |
N |
N5 |
N |
N |
N |
0 |
6.26 |
0.069 |
0.463 |
44 |
C43 |
C |
C31 |
R |
N |
N |
0 |
6.459 |
1.111 |
-0.547 |
45 |
C45 |
C |
C33 |
N |
N |
N |
0 |
8.849 |
0.468 |
-0.892 |
46 |
N46 |
N |
N6 |
N |
N |
N |
1 |
10.238 |
0.942 |
-0.839 |
47 |
C47 |
C |
C34 |
N |
N |
N |
0 |
10.407 |
2.068 |
-1.767 |
48 |
C49 |
C |
C35 |
N |
N |
N |
0 |
10.553 |
1.382 |
0.527 |
49 |
C48 |
C |
C36 |
N |
N |
N |
0 |
11.143 |
-0.149 |
-1.223 |
50 |
C58 |
C |
C37 |
N |
N |
N |
0 |
12.568 |
0.34 |
-1.178 |
51 |
O60 |
O |
O6 |
N |
N |
N |
0 |
13.568 |
-0.468 |
-1.563 |
52 |
O59 |
O |
O7 |
N |
N |
N |
0 |
12.81 |
1.46 |
-0.794 |
53 |
C53 |
C |
C40 |
N |
Y |
N |
0 |
3.518 |
4.357 |
0.231 |
54 |
C50 |
C |
C38 |
N |
N |
N |
0 |
5.511 |
2.279 |
-0.269 |
55 |
S51 |
S |
S2 |
N |
N |
N |
0 |
3.795 |
1.693 |
-0.335 |
56 |
C52 |
C |
C39 |
N |
Y |
N |
0 |
2.865 |
3.151 |
0.004 |
57 |
C54 |
C |
C41 |
N |
Y |
N |
0 |
2.787 |
5.497 |
0.496 |
58 |
C55 |
C |
C42 |
N |
Y |
N |
0 |
1.405 |
5.441 |
0.537 |
59 |
C56 |
C |
C43 |
N |
Y |
N |
0 |
0.752 |
4.243 |
0.312 |
60 |
C57 |
C |
C44 |
N |
Y |
N |
0 |
1.477 |
3.099 |
0.04 |
61 |
H1 |
H |
H1 |
N |
N |
N |
0 |
-9.06 |
0.548 |
-2.672 |
62 |
H2 |
H |
H2 |
N |
N |
N |
0 |
-9.401 |
-1.862 |
-3.026 |
63 |
H3 |
H |
H3 |
N |
N |
N |
0 |
-11.474 |
-2.13 |
0.695 |
64 |
H4 |
H |
H4 |
N |
N |
N |
0 |
-11.138 |
0.278 |
1.066 |
65 |
H5 |
H |
H5 |
N |
N |
N |
0 |
-10.818 |
2.599 |
-2.4 |
66 |
H6 |
H |
H6 |
N |
N |
N |
0 |
-10.477 |
5.007 |
-2.03 |
67 |
H7 |
H |
H7 |
N |
N |
N |
0 |
-9.342 |
5.794 |
0.006 |
68 |
H8 |
H |
H8 |
N |
N |
N |
0 |
-8.547 |
4.179 |
1.684 |
69 |
H9 |
H |
H9 |
N |
N |
N |
0 |
-8.572 |
2.002 |
2.568 |
70 |
H10 |
H |
H10 |
N |
N |
N |
0 |
-9.493 |
0.709 |
1.763 |
71 |
H12 |
H |
H12 |
N |
N |
N |
0 |
-6.912 |
0.105 |
3.025 |
72 |
H13 |
H |
H13 |
N |
N |
N |
0 |
-7.912 |
-0.982 |
2.032 |
73 |
H14 |
H |
H14 |
N |
N |
N |
0 |
-5.535 |
-1.725 |
2.1 |
74 |
H15 |
H |
H15 |
N |
N |
N |
0 |
-6.038 |
-1.284 |
0.451 |
75 |
H16 |
H |
H16 |
N |
N |
N |
0 |
-6.715 |
2.703 |
0.45 |
76 |
H17 |
H |
H17 |
N |
N |
N |
0 |
-6.212 |
2.261 |
2.1 |
77 |
H18 |
H |
H18 |
N |
N |
N |
0 |
-5.338 |
0.872 |
-0.475 |
78 |
H19 |
H |
H19 |
N |
N |
N |
0 |
-4.338 |
1.96 |
0.519 |
79 |
H20 |
H |
H20 |
N |
N |
N |
0 |
-3.335 |
0.893 |
-0.681 |
80 |
H21 |
H |
H21 |
N |
N |
N |
0 |
-1.236 |
-0.117 |
-1.459 |
81 |
H22 |
H |
H22 |
N |
N |
N |
0 |
-3.546 |
-1.97 |
2.496 |
82 |
H23 |
H |
H23 |
N |
N |
N |
0 |
-1.447 |
-2.986 |
1.727 |
83 |
H24 |
H |
H24 |
N |
N |
N |
0 |
0.116 |
-3.653 |
1.042 |
84 |
H25 |
H |
H25 |
N |
N |
N |
0 |
3.732 |
-3.409 |
1.943 |
85 |
H26 |
H |
H26 |
N |
N |
N |
0 |
3.003 |
-1.939 |
-1.994 |
86 |
H27 |
H |
H27 |
N |
N |
N |
0 |
4.776 |
-0.258 |
-1.701 |
87 |
H28 |
H |
H28 |
N |
N |
N |
0 |
6.827 |
0.04 |
1.249 |
88 |
H29 |
H |
H29 |
N |
N |
N |
0 |
6.252 |
0.703 |
-1.536 |
89 |
H30 |
H |
H30 |
N |
N |
N |
0 |
8.031 |
2.441 |
-1.18 |
90 |
H31 |
H |
H31 |
N |
N |
N |
0 |
8.14 |
1.931 |
0.522 |
91 |
H32 |
H |
H32 |
N |
N |
N |
0 |
8.723 |
-0.367 |
-0.203 |
92 |
H33 |
H |
H33 |
N |
N |
N |
0 |
8.615 |
0.142 |
-1.905 |
93 |
H34 |
H |
H34 |
N |
N |
N |
0 |
9.803 |
2.911 |
-1.43 |
94 |
H35 |
H |
H35 |
N |
N |
N |
0 |
11.456 |
2.362 |
-1.795 |
95 |
H36 |
H |
H36 |
N |
N |
N |
0 |
10.087 |
1.768 |
-2.765 |
96 |
H37 |
H |
H37 |
N |
N |
N |
0 |
10.552 |
0.521 |
1.196 |
97 |
H38 |
H |
H38 |
N |
N |
N |
0 |
11.538 |
1.85 |
0.54 |
98 |
H39 |
H |
H39 |
N |
N |
N |
0 |
9.805 |
2.101 |
0.859 |
99 |
H40 |
H |
H40 |
N |
N |
N |
0 |
11.023 |
-0.982 |
-0.53 |
100 |
H41 |
H |
H41 |
N |
N |
N |
0 |
10.905 |
-0.48 |
-2.234 |
101 |
H42 |
H |
H42 |
N |
N |
N |
0 |
14.465 |
-0.11 |
-1.516 |
102 |
H43 |
H |
H43 |
N |
N |
N |
0 |
5.718 |
2.687 |
0.72 |
103 |
H44 |
H |
H44 |
N |
N |
N |
0 |
5.659 |
3.055 |
-1.02 |
104 |
H45 |
H |
H45 |
N |
N |
N |
0 |
4.597 |
4.402 |
0.2 |
105 |
H46 |
H |
H46 |
N |
N |
N |
0 |
3.293 |
6.435 |
0.673 |
106 |
H47 |
H |
H47 |
N |
N |
N |
0 |
0.836 |
6.334 |
0.745 |
107 |
H49 |
H |
H49 |
N |
N |
N |
0 |
0.966 |
2.165 |
-0.14 |
108 |
H48 |
H |
H48 |
N |
N |
N |
0 |
-0.327 |
4.202 |
0.345 |
J1H : Chemical Bonds
Total Number of Bonds: 113
J1H : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
J1H |
6qgg |
Bound ligand
|
1 |
1 |
|