Chemical Components in the PDB

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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

Systematic names

ProgramVersionName
ACDLabs 10.04 (1R)-1-benzyl-1-methyl-1-(2-{[4-(1-methylethyl)phenyl]amino}-2-oxoethyl)-2-{(2S)-4-methyl-2-[(trifluoroacetyl)amino]pentanoyl}diazanium
OpenEye OEToolkits 1.6.1 (R)-methyl-[[(2S)-4-methyl-2-(2,2,2-trifluoroethanoylamino)pentanoyl]amino]-[2-oxo-2-[(4-propan-2-ylphenyl)amino]ethyl]-(phenylmethyl)azanium

Formula

C27 H36 F3 N4 O3

Formal charge

1

Molecular weight

521.595 Da

SMILES

TypeProgramVersionDescriptor
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
0QH

wwPDB Information

Atom count

73 (37 without Hydrogen)

Polymer type

Bound ligand

Type description

peptide-like

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-11-07

Last modified at

2011-07-13

Status

Released

Obsoleted

Not Assigned



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
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C1 C2 C C sing 1.51 N N
2 C1 O C O doub 1.21 N N
3 C2 F1 C F sing 1.4 N N
4 C2 F2 C F sing 1.4 N N
5 C2 F3 C F sing 1.4 N N
6 N CA N C sing 1.46 N N
7 N H N H sing 0.97 N N
8 CA C C C sing 1.51 N N
9 CA CB C C sing 1.53 N N
10 CA HA C H sing 1.09 N N
11 C O1 C O doub 1.21 N N
12 CB CG C C sing 1.53 N N
13 CB HB2 C H sing 1.09 N N
14 CB HB3 C H sing 1.09 N N
15 CG CD1 C C sing 1.53 N N
16 CG CD2 C C sing 1.53 N N
17 CG HG C H sing 1.09 N N
18 CD1 HD11 C H sing 1.09 N N
19 CD1 HD12 C H sing 1.09 N N
20 CD1 HD13 C H sing 1.09 N N
21 CD2 HD21 C H sing 1.09 N N
22 CD2 HD22 C H sing 1.09 N N
23 CD2 HD23 C H sing 1.09 N N
24 N1 N2 N N sing 1.37 N N
25 N1 C3 N C sing 1.47 N N
26 N1 C1M N C sing 1.47 N N
27 N1 CA2 N C sing 1.47 N N
28 N2 HN22 N H sing 0.97 N N
29 C3 C11 C C sing 1.51 N N
30 C3 H1 C H sing 1.09 N N
31 C3 H2A C H sing 1.09 N N
32 C11 C21 C C doub 1.38 N Y
33 C11 C6 C C sing 1.38 N Y
34 C21 C31 C C sing 1.38 N Y
35 C21 H2 C H sing 1.08 N N
36 C31 C4 C C doub 1.38 N Y
37 C31 H3 C H sing 1.08 N N
38 C4 C5 C C sing 1.38 N Y
39 C4 H4 C H sing 1.08 N N
40 C5 C6 C C doub 1.38 N Y
41 C5 H5 C H sing 1.08 N N
42 C6 H6 C H sing 1.08 N N
43 C1M H1M1 C H sing 1.09 N N
44 C1M H1M2 C H sing 1.09 N N
45 C1M H1M3 C H sing 1.09 N N
46 CA2 CA1 C C sing 1.51 N N
47 CA2 HA21 C H sing 1.09 N N
48 CA2 HA22 C H sing 1.09 N N
49 CA1 O2 C O doub 1.21 N N
50 C12 N11 C N sing 1.4 N N
51 C12 C22 C C doub 1.39 N Y
52 C12 C61 C C sing 1.39 N Y
53 N11 HN12 N H sing 0.97 N N
54 C22 C32 C C sing 1.38 N Y
55 C22 H21 C H sing 1.08 N N
56 C32 C41 C C doub 1.38 N Y
57 C32 H31 C H sing 1.08 N N
58 C41 C51 C C sing 1.38 N Y
59 C41 C1' C C sing 1.51 N N
60 C51 C61 C C doub 1.38 N Y
61 C51 H51 C H sing 1.08 N N
62 C61 H61 C H sing 1.08 N N
63 C1' C2' C C sing 1.53 N N
64 C1' C3' C C sing 1.53 N N
65 C1' H1' C H sing 1.09 N N
66 C2' H2'1 C H sing 1.09 N N
67 C2' H2'2 C H sing 1.09 N N
68 C2' H2'3 C H sing 1.09 N N
69 C3' H3'1 C H sing 1.09 N N
70 C3' H3'2 C H sing 1.09 N N
71 C3' H3'3 C H sing 1.09 N N
72 C1 N C N sing 1.35 N N
73 C N2 C N sing 1.35 N N
74 CA1 N11 C N sing 1.35 N N



0QH : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
0QH 1bma Open in New Window Bound ligand 1 1