Chemical Components in the PDB

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CMJ : Summary

Code

CMJ

One-letter code

X

Molecule name

(20S)-20-methyldotetracontane

Systematic names

ProgramVersionName
ACDLabs 10.04 20-methyldotetracontane
OpenEye OEToolkits 1.5.0 (20S)-20-methyldotetracontane

Formula

C43 H88

Formal charge

0

Molecular weight

605.159 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 C(CCCCCCCC(C)CCCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCC
SMILES CACTVS 3.341 CCCCCCCCCCCCCCCCCCCCCCC(C)CCCCCCCCCCCCCCCCCCC
SMILES OpenEye OEToolkits 1.5.0 CCCCCCCCCCCCCCCCCCCCCCC(C)CCCCCCCCCCCCCCCCCCC
Canonical SMILES CACTVS 3.341 CCCCCCCCCCCCCCCCCCCCCCC(C)CCCCCCCCCCCCCCCCCCC
Canonical SMILES OpenEye OEToolkits 1.5.0 CCCCCCCCCCCCCCCCCCCCCC[C@@H](C)CCCCCCCCCCCCCCCCCCC

IUPAC InChI

InChI=1S/C43H88/c1-4-6-8-10-12-14-16-18-20-22-23-24-26-28-30-32-34-36-38-40-42-43(3)41-39-37-35-33-31-29-27-25-21-19-17-15-13-11-9-7-5-2/h43H,4-42H2,1-3H3/t43-/m0/s1

IUPAC InChI key

RQRQHJNVHOWJHC-QLKFWGTOSA-N
CMJ

wwPDB Information

Atom count

131 (43 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-12-31

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned



CMJ : Atoms of Molecule

Total Number of Atoms: 131
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C2 C C2 N N N 0 24.282 -0.045 0.799
2 C4 C C4 N N N 0 21.787 -0.113 0.676
3 C5 C C5 N N N 0 20.543 0.603 0.147
4 C6 C C6 N N N 0 19.293 -0.18 0.553
5 C43 C C43 N N N 0 -25.625 -0.016 0.738
6 C42 C C42 N N N 0 -24.377 0.705 0.223
7 C41 C C41 N N N 0 -23.129 -0.074 0.643
8 C40 C C40 N N N 0 -21.881 0.647 0.128
9 C39 C C39 N N N 0 -20.633 -0.132 0.548
10 C38 C C38 N N N 0 -19.385 0.589 0.033
11 C37 C C37 N N N 0 -18.137 -0.19 0.453
12 C36 C C36 N N N 0 -16.889 0.531 -0.062
13 C35 C C35 N N N 0 -15.641 -0.248 0.358
14 C34 C C34 N N N 0 -14.393 0.473 -0.157
15 C33 C C33 N N N 0 -13.145 -0.306 0.263
16 C32 C C32 N N N 0 -11.897 0.415 -0.252
17 C31 C C31 N N N 0 -10.649 -0.363 0.168
18 C30 C C30 N N N 0 -9.401 0.357 -0.347
19 C29 C C29 N N N 0 -8.153 -0.421 0.072
20 C28 C C28 N N N 0 -6.905 0.299 -0.442
21 C27 C C27 N N N 0 -5.657 -0.479 -0.023
22 C26 C C26 N N N 0 -4.409 0.242 -0.538
23 C25 C C25 N N N 0 -3.161 -0.537 -0.118
24 C24 C C24 N N N 0 -1.913 0.184 -0.633
25 C23 C C23 N N N 0 -0.665 -0.595 -0.213
26 C22 C C22 N N N 0 0.583 0.126 -0.728
27 C20 C C20 N N N 0 1.831 -0.653 -0.308
28 C21 C C21 N N N 0 1.838 -2.017 -1.0
29 C18 C C18 N N N 0 4.326 -0.585 -0.185
30 C19 C C19 N N N 0 3.081 0.131 -0.714
31 C12 C C12 N N N 0 11.809 -0.383 0.184
32 C17 C C17 N N N 0 5.576 0.198 -0.591
33 C16 C C16 N N N 0 6.82 -0.518 -0.062
34 C15 C C15 N N N 0 8.07 0.266 -0.468
35 C14 C C14 N N N 0 9.315 -0.45 0.061
36 C13 C C13 N N N 0 10.565 0.333 -0.345
37 C11 C C11 N N N 0 13.059 0.401 -0.222
38 C10 C C10 N N N 0 14.304 -0.315 0.307
39 C9 C C9 N N N 0 15.554 0.468 -0.099
40 C8 C C8 N N N 0 16.798 -0.248 0.43
41 C7 C C7 N N N 0 18.048 0.536 0.024
42 C3 C C3 N N N 0 23.038 0.671 0.27
43 C1 C C1 N N N 0 25.532 0.738 0.393
44 H2 H H2 N N N 0 24.23 -0.109 1.886
45 H2A H H2A N N N 0 24.33 -1.049 0.378
46 H4 H H4 N N N 0 21.736 -0.177 1.763
47 H4A H H4A N N N 0 21.835 -1.117 0.255
48 H5 H H5 N N N 0 20.495 1.607 0.569
49 H5A H H5A N N N 0 20.595 0.667 -0.939
50 H6 H H6 N N N 0 19.341 -1.184 0.132
51 H6A H H6A N N N 0 19.241 -0.244 1.64
52 H43 H H43 N N N 0 -25.585 -0.08 1.826
53 H43A H H43A N N N 0 -26.514 0.539 0.439
54 H43B H H43B N N N 0 -25.664 -1.02 0.316
55 H42 H H42 N N N 0 -24.417 0.768 -0.864
56 H42A H H42A N N N 0 -24.338 1.709 0.645
57 H41 H H41 N N N 0 -23.089 -0.138 1.73
58 H41A H H41A N N N 0 -23.168 -1.078 0.221
59 H40 H H40 N N N 0 -21.921 0.711 -0.959
60 H40A H H40A N N N 0 -21.842 1.651 0.55
61 H39 H H39 N N N 0 -20.593 -0.196 1.635
62 H39A H H39A N N N 0 -20.672 -1.136 0.126
63 H38 H H38 N N N 0 -19.425 0.653 -1.054
64 H38A H H38A N N N 0 -19.346 1.593 0.455
65 H37 H H37 N N N 0 -18.097 -0.254 1.54
66 H37A H H37A N N N 0 -18.176 -1.194 0.031
67 H36 H H36 N N N 0 -16.929 0.595 -1.149
68 H36A H H36A N N N 0 -16.85 1.535 0.36
69 H35 H H35 N N N 0 -15.601 -0.312 1.445
70 H35A H H35A N N N 0 -15.68 -1.252 -0.064
71 H34 H H34 N N N 0 -14.433 0.537 -1.244
72 H34A H H34A N N N 0 -14.354 1.477 0.265
73 H33 H H33 N N N 0 -13.105 -0.369 1.35
74 H33A H H33A N N N 0 -13.184 -1.31 -0.159
75 H32 H H32 N N N 0 -11.937 0.479 -1.339
76 H32A H H32A N N N 0 -11.858 1.42 0.17
77 H31 H H31 N N N 0 -10.609 -0.427 1.255
78 H31A H H31A N N N 0 -10.688 -1.368 -0.254
79 H30 H H30 N N N 0 -9.441 0.421 -1.435
80 H30A H H30A N N N 0 -9.362 1.362 0.075
81 H29 H H29 N N N 0 -8.113 -0.485 1.16
82 H29A H H29A N N N 0 -8.192 -1.426 -0.349
83 H28 H H28 N N N 0 -6.945 0.363 -1.53
84 H28A H H28A N N N 0 -6.866 1.304 -0.021
85 H27 H H27 N N N 0 -5.617 -0.543 1.065
86 H27A H H27A N N N 0 -5.696 -1.484 -0.444
87 H26 H H26 N N N 0 -4.449 0.306 -1.625
88 H26A H H26A N N N 0 -4.37 1.246 -0.116
89 H25 H H25 N N N 0 -3.121 -0.601 0.97
90 H25A H H25A N N N 0 -3.2 -1.541 -0.54
91 H24 H H24 N N N 0 -1.953 0.248 -1.72
92 H24A H H24A N N N 0 -1.874 1.188 -0.211
93 H23 H H23 N N N 0 -0.625 -0.659 0.874
94 H23A H H23A N N N 0 -0.704 -1.599 -0.635
95 H22 H H22 N N N 0 0.543 0.19 -1.815
96 H22A H H22A N N N 0 0.622 1.13 -0.306
97 H20 H H20 N N N 0 1.825 -0.793 0.773
98 H21 H H21 N N N 0 2.727 -2.572 -0.701
99 H21A H H21A N N N 0 0.947 -2.576 -0.711
100 H21B H H21B N N N 0 1.843 -1.877 -2.081
101 H19 H H19 N N N 0 3.133 0.195 -1.801
102 H19A H H19A N N N 0 3.033 1.135 -0.292
103 H18 H H18 N N N 0 4.274 -0.649 0.902
104 H18A H H18A N N N 0 4.374 -1.589 -0.606
105 H17 H H17 N N N 0 5.628 0.262 -1.678
106 H17A H H17A N N N 0 5.528 1.202 -0.169
107 H16 H H16 N N N 0 6.768 -0.582 1.025
108 H16A H H16A N N N 0 6.868 -1.522 -0.483
109 H15 H H15 N N N 0 8.122 0.33 -1.555
110 H15A H H15A N N N 0 8.022 1.27 -0.046
111 H14 H H14 N N N 0 9.263 -0.514 1.148
112 H14A H H14A N N N 0 9.363 -1.454 -0.36
113 H13 H H13 N N N 0 10.617 0.397 -1.432
114 H13A H H13A N N N 0 10.517 1.337 0.077
115 H12 H H12 N N N 0 11.757 -0.447 1.271
116 H12A H H12A N N N 0 11.857 -1.387 -0.237
117 H11 H H11 N N N 0 13.111 0.465 -1.309
118 H11A H H11A N N N 0 13.011 1.405 0.2
119 H10 H H10 N N N 0 14.252 -0.379 1.394
120 H10A H H10A N N N 0 14.352 -1.319 -0.114
121 H9 H H9 N N N 0 15.606 0.532 -1.186
122 H9A H H9A N N N 0 15.506 1.472 0.323
123 H8 H H8 N N N 0 16.747 -0.312 1.517
124 H8A H H8A N N N 0 16.846 -1.252 0.009
125 H7 H H7 N N N 0 18.0 1.54 0.446
126 H7A H H7A N N N 0 18.1 0.6 -1.062
127 H3 H H3 N N N 0 22.99 1.675 0.692
128 H3A H H3A N N N 0 23.089 0.735 -0.817
129 H1 H H1 N N N 0 26.419 0.228 0.77
130 H1A H H1A N N N 0 25.584 0.802 -0.693
131 H1B H H1B N N N 0 25.484 1.743 0.815



CMJ : Chemical Bonds

Total Number of Bonds: 130
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C2 C3 C C sing 1.53 N N
2 C2 C1 C C sing 1.53 N N
3 C4 C5 C C sing 1.53 N N
4 C4 C3 C C sing 1.53 N N
5 C5 C6 C C sing 1.53 N N
6 C6 C7 C C sing 1.53 N N
7 C43 C42 C C sing 1.53 N N
8 C42 C41 C C sing 1.53 N N
9 C41 C40 C C sing 1.53 N N
10 C40 C39 C C sing 1.53 N N
11 C39 C38 C C sing 1.53 N N
12 C38 C37 C C sing 1.53 N N
13 C37 C36 C C sing 1.53 N N
14 C36 C35 C C sing 1.53 N N
15 C35 C34 C C sing 1.53 N N
16 C34 C33 C C sing 1.53 N N
17 C33 C32 C C sing 1.53 N N
18 C32 C31 C C sing 1.53 N N
19 C31 C30 C C sing 1.53 N N
20 C30 C29 C C sing 1.53 N N
21 C29 C28 C C sing 1.53 N N
22 C28 C27 C C sing 1.53 N N
23 C27 C26 C C sing 1.53 N N
24 C26 C25 C C sing 1.53 N N
25 C25 C24 C C sing 1.53 N N
26 C24 C23 C C sing 1.53 N N
27 C23 C22 C C sing 1.53 N N
28 C22 C20 C C sing 1.53 N N
29 C20 C21 C C sing 1.53 N N
30 C20 C19 C C sing 1.53 N N
31 C19 C18 C C sing 1.53 N N
32 C18 C17 C C sing 1.53 N N
33 C17 C16 C C sing 1.53 N N
34 C16 C15 C C sing 1.53 N N
35 C15 C14 C C sing 1.53 N N
36 C14 C13 C C sing 1.53 N N
37 C13 C12 C C sing 1.53 N N
38 C12 C11 C C sing 1.53 N N
39 C11 C10 C C sing 1.53 N N
40 C10 C9 C C sing 1.53 N N
41 C9 C8 C C sing 1.53 N N
42 C8 C7 C C sing 1.53 N N
43 C2 H2 C H sing 1.09 N N
44 C2 H2A C H sing 1.09 N N
45 C4 H4 C H sing 1.09 N N
46 C4 H4A C H sing 1.09 N N
47 C5 H5 C H sing 1.09 N N
48 C5 H5A C H sing 1.09 N N
49 C6 H6 C H sing 1.09 N N
50 C6 H6A C H sing 1.09 N N
51 C43 H43 C H sing 1.09 N N
52 C43 H43A C H sing 1.09 N N
53 C43 H43B C H sing 1.09 N N
54 C42 H42 C H sing 1.09 N N
55 C42 H42A C H sing 1.09 N N
56 C41 H41 C H sing 1.09 N N
57 C41 H41A C H sing 1.09 N N
58 C40 H40 C H sing 1.09 N N
59 C40 H40A C H sing 1.09 N N
60 C39 H39 C H sing 1.09 N N
61 C39 H39A C H sing 1.09 N N
62 C38 H38 C H sing 1.09 N N
63 C38 H38A C H sing 1.09 N N
64 C37 H37 C H sing 1.09 N N
65 C37 H37A C H sing 1.09 N N
66 C36 H36 C H sing 1.09 N N
67 C36 H36A C H sing 1.09 N N
68 C35 H35 C H sing 1.09 N N
69 C35 H35A C H sing 1.09 N N
70 C34 H34 C H sing 1.09 N N
71 C34 H34A C H sing 1.09 N N
72 C33 H33 C H sing 1.09 N N
73 C33 H33A C H sing 1.09 N N
74 C32 H32 C H sing 1.09 N N
75 C32 H32A C H sing 1.09 N N
76 C31 H31 C H sing 1.09 N N
77 C31 H31A C H sing 1.09 N N
78 C30 H30 C H sing 1.09 N N
79 C30 H30A C H sing 1.09 N N
80 C29 H29 C H sing 1.09 N N
81 C29 H29A C H sing 1.09 N N
82 C28 H28 C H sing 1.09 N N
83 C28 H28A C H sing 1.09 N N
84 C27 H27 C H sing 1.09 N N
85 C27 H27A C H sing 1.09 N N
86 C26 H26 C H sing 1.09 N N
87 C26 H26A C H sing 1.09 N N
88 C25 H25 C H sing 1.09 N N
89 C25 H25A C H sing 1.09 N N
90 C24 H24 C H sing 1.09 N N
91 C24 H24A C H sing 1.09 N N
92 C23 H23 C H sing 1.09 N N
93 C23 H23A C H sing 1.09 N N
94 C22 H22 C H sing 1.09 N N
95 C22 H22A C H sing 1.09 N N
96 C20 H20 C H sing 1.09 N N
97 C21 H21 C H sing 1.09 N N
98 C21 H21A C H sing 1.09 N N
99 C21 H21B C H sing 1.09 N N
100 C19 H19 C H sing 1.09 N N
101 C19 H19A C H sing 1.09 N N
102 C18 H18 C H sing 1.09 N N
103 C18 H18A C H sing 1.09 N N
104 C17 H17 C H sing 1.09 N N
105 C17 H17A C H sing 1.09 N N
106 C16 H16 C H sing 1.09 N N
107 C16 H16A C H sing 1.09 N N
108 C15 H15 C H sing 1.09 N N
109 C15 H15A C H sing 1.09 N N
110 C14 H14 C H sing 1.09 N N
111 C14 H14A C H sing 1.09 N N
112 C13 H13 C H sing 1.09 N N
113 C13 H13A C H sing 1.09 N N
114 C12 H12 C H sing 1.09 N N
115 C12 H12A C H sing 1.09 N N
116 C11 H11 C H sing 1.09 N N
117 C11 H11A C H sing 1.09 N N
118 C10 H10 C H sing 1.09 N N
119 C10 H10A C H sing 1.09 N N
120 C9 H9 C H sing 1.09 N N
121 C9 H9A C H sing 1.09 N N
122 C8 H8 C H sing 1.09 N N
123 C8 H8A C H sing 1.09 N N
124 C7 H7 C H sing 1.09 N N
125 C7 H7A C H sing 1.09 N N
126 C3 H3 C H sing 1.09 N N
127 C3 H3A C H sing 1.09 N N
128 C1 H1 C H sing 1.09 N N
129 C1 H1A C H sing 1.09 N N
130 C1 H1B C H sing 1.09 N N



CMJ : Used in PDB Entries

Total Number of PDB Entries: 3
Ligand Code PDB Entry ID Type Total Distinct
CMJ 3fe6 Open in New Window Bound ligand 1 1
CMJ 3fe8 Open in New Window Bound ligand 1 1
CMJ 3fe9 Open in New Window Bound ligand 1 1