|
0QH : Summary
Code
|
0QH
|
One-letter code
|
X
|
Molecule name
|
(1R)-1-benzyl-1-methyl-1-(2-{[4-(1-methylethyl)phenyl]amino}-2-oxoethyl)-2-{(2S)-4-methyl-2-[(trifluoroacetyl)amino]pentanoyl}diazanium
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Systematic names
|
|
Formula
|
C27 H36 F3 N4 O3
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Formal charge
|
1
|
Molecular weight
|
521.595 Da
|
SMILES
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
10.04 |
O=C(Nc1ccc(cc1)C(C)C)C[N+](NC(=O)C(NC(=O)C(F)(F)F)CC(C)C)(Cc2ccccc2)C |
SMILES
|
CACTVS |
3.352 |
CC(C)C[CH](NC(=O)C(F)(F)F)C(=O)N[N+](C)(CC(=O)Nc1ccc(cc1)C(C)C)Cc2ccccc2 |
Canonical SMILES
|
CACTVS |
3.352 |
CC(C)C[C@H](NC(=O)C(F)(F)F)C(=O)N[N@@+](C)(CC(=O)Nc1ccc(cc1)C(C)C)Cc2ccccc2 |
|
IUPAC InChI | InChI=1S/C27H35F3N4O3/c1-18(2)15-23(32-26(37)27(28,29)30)25(36)33-34(5,16-20-9-7-6-8-10-20)17-24(35)31-22-13-11-21(12-14-22)19(3)4/h6-14,18-19,23H,15-17H2,1-5H3,(H2-,31,32,33,35,36,37)/p+1/t23-,34+/m0/s1 |
IUPAC InChI key | HTEHUHSQPIQBEG-OHWKKVTOSA-O |
|
wwPDB Information |
Atom count
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73 (37 without Hydrogen)
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Polymer type
|
Bound ligand
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Type description
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peptide-like
|
Type code
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HETAIN
|
Is modified
|
No
|
Standard parent
|
Not Assigned
|
Defined at
|
2008-11-07
|
Last modified at
|
2011-07-13
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Status
|
Released
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Obsoleted
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Not Assigned
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|
|
0QH : Atoms of Molecule
Total Number of Atoms: 73
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
C1 |
C |
C1 |
N |
N |
N |
0 |
-3.775 |
2.295 |
-0.15 |
2 |
C2 |
C |
C2 |
N |
N |
N |
0 |
-5.095 |
2.812 |
-0.661 |
3 |
O |
O |
O1 |
N |
N |
N |
0 |
-3.099 |
2.981 |
0.588 |
4 |
F1 |
F |
F1 |
N |
N |
N |
0 |
-5.322 |
4.095 |
-0.151 |
5 |
F2 |
F |
F2 |
N |
N |
N |
0 |
-5.065 |
2.865 |
-2.059 |
6 |
F3 |
F |
F3 |
N |
N |
N |
0 |
-6.122 |
1.957 |
-0.249 |
7 |
N |
N |
N1 |
N |
N |
N |
0 |
-3.347 |
1.068 |
-0.509 |
8 |
CA |
C |
C3 |
S |
N |
N |
0 |
-2.064 |
0.565 |
-0.012 |
9 |
C |
C |
C4 |
N |
N |
N |
0 |
-1.526 |
-0.469 |
-0.966 |
10 |
O1 |
O |
O3 |
N |
N |
N |
0 |
-2.153 |
-0.758 |
-1.963 |
11 |
CB |
C |
C5 |
N |
N |
N |
0 |
-2.264 |
-0.068 |
1.367 |
12 |
CG |
C |
C6 |
N |
N |
N |
0 |
-2.691 |
1.01 |
2.366 |
13 |
CD1 |
C |
C7 |
N |
N |
N |
0 |
-3.011 |
0.359 |
3.713 |
14 |
CD2 |
C |
C8 |
N |
N |
N |
0 |
-1.554 |
2.019 |
2.544 |
15 |
N1 |
N |
N2 |
R |
N |
N |
1 |
0.139 |
-2.011 |
-1.577 |
16 |
N2 |
N |
N3 |
N |
N |
N |
0 |
-0.348 |
-1.073 |
-0.712 |
17 |
C3 |
C |
C9 |
N |
N |
N |
0 |
-0.815 |
-3.123 |
-1.682 |
18 |
C11 |
C |
C10 |
N |
Y |
N |
0 |
-1.072 |
-3.696 |
-0.312 |
19 |
C21 |
C |
C11 |
N |
Y |
N |
0 |
-2.099 |
-3.193 |
0.465 |
20 |
C31 |
C |
C12 |
N |
Y |
N |
0 |
-2.335 |
-3.718 |
1.722 |
21 |
C4 |
C |
C13 |
N |
Y |
N |
0 |
-1.544 |
-4.746 |
2.201 |
22 |
C5 |
C |
C14 |
N |
Y |
N |
0 |
-0.518 |
-5.25 |
1.423 |
23 |
C6 |
C |
C15 |
N |
Y |
N |
0 |
-0.285 |
-4.727 |
0.165 |
24 |
C1M |
C |
C16 |
N |
N |
N |
0 |
0.331 |
-1.404 |
-2.9 |
25 |
CA2 |
C |
C17 |
N |
N |
N |
0 |
1.426 |
-2.515 |
-1.078 |
26 |
CA1 |
C |
C18 |
N |
N |
N |
0 |
2.364 |
-1.358 |
-0.848 |
27 |
O2 |
O |
O5 |
N |
N |
N |
0 |
1.959 |
-0.22 |
-0.955 |
28 |
C12 |
C |
C19 |
N |
Y |
N |
0 |
4.496 |
-0.518 |
-0.212 |
29 |
N11 |
N |
N4 |
N |
N |
N |
0 |
3.651 |
-1.589 |
-0.522 |
30 |
C22 |
C |
C20 |
N |
Y |
N |
0 |
5.471 |
-0.662 |
0.767 |
31 |
C32 |
C |
C21 |
N |
Y |
N |
0 |
6.304 |
0.397 |
1.071 |
32 |
C41 |
C |
C22 |
N |
Y |
N |
0 |
6.168 |
1.6 |
0.402 |
33 |
C51 |
C |
C23 |
N |
Y |
N |
0 |
5.199 |
1.746 |
-0.573 |
34 |
C61 |
C |
C24 |
N |
Y |
N |
0 |
4.366 |
0.689 |
-0.886 |
35 |
C1' |
C |
C25 |
N |
N |
N |
0 |
7.079 |
2.753 |
0.737 |
36 |
C2' |
C |
C26 |
N |
N |
N |
0 |
7.867 |
3.159 |
-0.511 |
37 |
C3' |
C |
C27 |
N |
N |
N |
0 |
6.243 |
3.939 |
1.221 |
38 |
H |
H |
H2 |
N |
N |
N |
0 |
-3.889 |
0.518 |
-1.096 |
39 |
HA |
H |
H4 |
N |
N |
N |
0 |
-1.356 |
1.39 |
0.067 |
40 |
HB2 |
H |
H5 |
N |
N |
N |
0 |
-3.036 |
-0.834 |
1.307 |
41 |
HB3 |
H |
H6 |
N |
N |
N |
0 |
-1.329 |
-0.52 |
1.698 |
42 |
HG |
H |
H7 |
N |
N |
N |
0 |
-3.576 |
1.523 |
1.991 |
43 |
HD11 |
H |
H8 |
N |
N |
N |
0 |
-2.125 |
-0.154 |
4.088 |
44 |
HD12 |
H |
H9 |
N |
N |
N |
0 |
-3.315 |
1.126 |
4.424 |
45 |
HD13 |
H |
H10 |
N |
N |
N |
0 |
-3.82 |
-0.36 |
3.586 |
46 |
HD21 |
H |
H11 |
N |
N |
N |
0 |
-0.669 |
1.506 |
2.92 |
47 |
HD22 |
H |
H12 |
N |
N |
N |
0 |
-1.326 |
2.483 |
1.585 |
48 |
HD23 |
H |
H13 |
N |
N |
N |
0 |
-1.858 |
2.786 |
3.256 |
49 |
HN22 |
H |
H16 |
N |
N |
N |
0 |
0.153 |
-0.842 |
0.086 |
50 |
H1 |
H |
H17 |
N |
N |
N |
0 |
-1.751 |
-2.76 |
-2.106 |
51 |
H2A |
H |
H18 |
N |
N |
N |
0 |
-0.4 |
-3.898 |
-2.328 |
52 |
H2 |
H |
H19 |
N |
N |
N |
0 |
-2.716 |
-2.39 |
0.091 |
53 |
H3 |
H |
H20 |
N |
N |
N |
0 |
-3.136 |
-3.325 |
2.33 |
54 |
H4 |
H |
H21 |
N |
N |
N |
0 |
-1.729 |
-5.156 |
3.184 |
55 |
H5 |
H |
H22 |
N |
N |
N |
0 |
0.099 |
-6.052 |
1.798 |
56 |
H6 |
H |
H23 |
N |
N |
N |
0 |
0.514 |
-5.123 |
-0.444 |
57 |
H1M1 |
H |
H24 |
N |
N |
N |
0 |
0.955 |
-0.515 |
-2.805 |
58 |
H1M2 |
H |
H25 |
N |
N |
N |
0 |
0.818 |
-2.12 |
-3.562 |
59 |
H1M3 |
H |
H26 |
N |
N |
N |
0 |
-0.637 |
-1.125 |
-3.316 |
60 |
HA21 |
H |
H27 |
N |
N |
N |
0 |
1.269 |
-3.048 |
-0.141 |
61 |
HA22 |
H |
H28 |
N |
N |
N |
0 |
1.86 |
-3.194 |
-1.813 |
62 |
HN12 |
H |
H31 |
N |
N |
N |
0 |
3.991 |
-2.497 |
-0.503 |
63 |
H21 |
H |
H32 |
N |
N |
Y |
0 |
5.576 |
-1.6 |
1.291 |
64 |
H31 |
H |
H33 |
N |
N |
N |
0 |
7.062 |
0.286 |
1.832 |
65 |
H51 |
H |
H34 |
N |
N |
N |
0 |
5.095 |
2.687 |
-1.093 |
66 |
H61 |
H |
H35 |
N |
N |
N |
0 |
3.613 |
0.803 |
-1.651 |
67 |
H1' |
H |
H36 |
N |
N |
N |
0 |
7.772 |
2.453 |
1.522 |
68 |
H2'1 |
H |
H37 |
N |
N |
N |
0 |
7.173 |
3.46 |
-1.296 |
69 |
H2'2 |
H |
H38 |
N |
N |
N |
0 |
8.525 |
3.993 |
-0.269 |
70 |
H2'3 |
H |
H39 |
N |
N |
N |
0 |
8.462 |
2.314 |
-0.855 |
71 |
H3'1 |
H |
H40 |
N |
N |
N |
0 |
5.682 |
3.65 |
2.109 |
72 |
H3'2 |
H |
H41 |
N |
N |
N |
0 |
6.901 |
4.773 |
1.462 |
73 |
H3'3 |
H |
H42 |
N |
N |
N |
0 |
5.549 |
4.24 |
0.435 |
0QH : Chemical Bonds
Total Number of Bonds: 74
0QH : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
0QH |
1bma |
Bound ligand
|
1 |
1 |
|