Chemical Components in the PDB

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X24 : Summary

Code

X24

One-letter code

X

Molecule name

TERT-BUTYL [(TRANS-4-{[({2-[4-(AMINOMETHYL)PHENYL]QUINOLIN-4-YL}CARBONYL)AMINO]METHYL}CYCLOHEXYL)METHYL]CARBAMATE

Systematic names

ProgramVersionName
ACDLabs 10.04 tert-butyl [(trans-4-{[({2-[4-(aminomethyl)phenyl]quinolin-4-yl}carbonyl)amino]methyl}cyclohexyl)methyl]carbamate
OpenEye OEToolkits 1.6.1 tert-butyl N-[[4-[[[2-[4-(aminomethyl)phenyl]quinolin-4-yl]carbonylamino]methyl]cyclohexyl]methyl]carbamate

Formula

C30 H38 N4 O3

Formal charge

0

Molecular weight

502.648 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(OC(C)(C)C)NCC1CCC(CC1)CNC(=O)c2c4ccccc4nc(c2)c3ccc(cc3)CN
SMILES CACTVS 3.352 CC(C)(C)OC(=O)NC[CH]1CC[CH](CC1)CNC(=O)c2cc(nc3ccccc23)c4ccc(CN)cc4
SMILES OpenEye OEToolkits 1.6.1 CC(C)(C)OC(=O)NCC1CCC(CC1)CNC(=O)c2cc(nc3c2cccc3)c4ccc(cc4)CN
Canonical SMILES CACTVS 3.352 CC(C)(C)OC(=O)NC[C@H]1CC[C@@H](CC1)CNC(=O)c2cc(nc3ccccc23)c4ccc(CN)cc4
Canonical SMILES OpenEye OEToolkits 1.6.1 CC(C)(C)OC(=O)NCC1CCC(CC1)CNC(=O)c2cc(nc3c2cccc3)c4ccc(cc4)CN

IUPAC InChI

InChI=1S/C30H38N4O3/c1-30(2,3)37-29(36)33-19-22-10-8-21(9-11-22)18-32-28(35)25-16-27(23-14-12-20(17-31)13-15-23)34-26-7-5-4-6-24(25)26/h4-7,12-16,21-22H,8-11,17-19,31H2,1-3H3,(H,32,35)(H,33,36)/t21-,22-

IUPAC InChI key

XMVDERVZJOZBTJ-HZCBDIJESA-N
X24

wwPDB Information

Atom count

75 (37 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-01-11

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned



X24 : Atoms of Molecule

Total Number of Atoms: 75
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 9.722 0.415 -0.666
2 C2 C C2 N N N 0 8.623 1.352 -1.17
3 C3 C C3 N N N 0 8.444 2.506 -0.182
4 C4 C C4 N N N 0 9.017 1.909 -2.54
5 O5 O O5 N N N 0 7.377 0.616 -1.287
6 C6 C C6 N N N 0 6.888 0.058 -0.163
7 O7 O O7 N N N 0 7.488 0.182 0.886
8 N8 N N8 N N N 0 5.735 -0.638 -0.203
9 C9 C C9 N N N 0 5.204 -1.246 1.02
10 C10 C C10 N N N 0 3.895 -1.972 0.701
11 C11 C C11 N N N 0 3.405 -2.71 1.949
12 C12 C C12 N N N 0 2.097 -3.437 1.63
13 C13 C C13 N N N 0 1.042 -2.419 1.193
14 C14 C C14 N N N 0 -0.266 -3.145 0.875
15 N15 N N15 N N N 0 -1.309 -2.162 0.571
16 C16 C C16 N N N 0 -2.554 -2.575 0.26
17 O17 O O17 N N N 0 -2.811 -3.762 0.23
18 C18 C C18 N Y N 0 -3.607 -1.582 -0.047
19 C19 C C19 N Y N 0 -3.378 -0.221 0.092
20 C20 C C20 N Y N 0 -4.406 0.685 -0.21
21 N21 N N21 N Y N 0 -5.592 0.291 -0.623
22 C22 C C22 N Y N 0 -5.899 -0.997 -0.784
23 C23 C C23 N Y N 0 -7.176 -1.39 -1.227
24 C24 C C24 N Y N 0 -7.461 -2.711 -1.38
25 C25 C C25 N Y N 0 -6.507 -3.689 -1.106
26 C26 C C26 N Y N 0 -5.259 -3.347 -0.675
27 C27 C C27 N Y N 0 -4.931 -1.996 -0.513
28 C28 C C28 N Y N 0 -4.148 2.137 -0.058
29 C29 C C29 N Y N 0 -5.151 3.061 -0.35
30 C30 C C30 N Y N 0 -4.905 4.411 -0.207
31 C31 C C31 N Y N 0 -3.666 4.849 0.226
32 C32 C C32 N N N 0 -3.403 6.325 0.381
33 N33 N N33 N N N 0 -3.756 6.745 1.743
34 C34 C C34 N Y N 0 -2.667 3.937 0.518
35 C35 C C35 N Y N 0 -2.904 2.584 0.384
36 C36 C C36 N N N 0 1.532 -1.681 -0.054
37 C37 C C37 N N N 0 2.84 -0.954 0.264
38 H11C H H11C N N N 0 9.442 0.018 0.31
39 H12C H H12C N N N 0 9.85 -0.408 -1.37
40 H13C H H13C N N N 0 10.658 0.967 -0.578
41 H31C H H31C N N N 0 9.38 3.058 -0.094
42 H32C H H32C N N N 0 7.661 3.173 -0.542
43 H33C H H33C N N N 0 8.163 2.109 0.793
44 H41C H H41C N N N 0 9.145 1.087 -3.243
45 H42C H H42C N N N 0 8.234 2.577 -2.899
46 H43C H H43C N N N 0 9.953 2.461 -2.452
47 H8 H H8 N N N 0 5.257 -0.737 -1.041
48 H91C H H91C N N N 0 5.928 -1.958 1.416
49 H92C H H92C N N N 0 5.017 -0.468 1.76
50 H10 H H10 N N N 0 4.064 -2.689 -0.102
51 H111 H H111 N N N 0 4.157 -3.435 2.26
52 H112 H H112 N N N 0 3.237 -1.993 2.752
53 H371 H H371 N N N 0 2.672 -0.237 1.067
54 H372 H H372 N N N 0 3.189 -0.428 -0.625
55 H121 H H121 N N N 0 2.266 -4.154 0.827
56 H122 H H122 N N N 0 1.748 -3.963 2.519
57 H13 H H13 N N N 0 0.873 -1.702 1.997
58 H141 H H141 N N N 0 -0.12 -3.797 0.013
59 H142 H H142 N N N 0 -0.569 -3.742 1.735
60 H361 H H361 N N N 0 1.701 -2.397 -0.858
61 H362 H H362 N N N 0 0.78 -0.955 -0.366
62 H15 H H15 N N N 0 -1.104 -1.214 0.595
63 H19 H H19 N N N 0 -2.417 0.138 0.429
64 H23 H H23 N N N 0 -7.928 -0.645 -1.443
65 H24 H H24 N N N 0 -8.442 -3.008 -1.72
66 H25 H H25 N N N 0 -6.758 -4.731 -1.236
67 H26 H H26 N N N 0 -4.528 -4.113 -0.465
68 H29 H H29 N N N 0 -6.118 2.72 -0.689
69 H35 H H35 N N N 0 -2.125 1.873 0.617
70 H30 H H30 N N N 0 -5.681 5.127 -0.433
71 H321 H H321 N N N 0 -2.348 6.527 0.2
72 H322 H H322 N N N 0 -4.008 6.878 -0.338
73 H34 H H34 N N N 0 -1.702 4.285 0.856
74 H331 H H331 N N N 0 -3.256 6.201 2.43
75 H332 H H332 N N N 0 -3.589 7.732 1.872



X24 : Chemical Bonds

Total Number of Bonds: 78
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C1 C2 C C sing 1.53 N N
2 C2 C3 C C sing 1.53 N N
3 C2 C4 C C sing 1.53 N N
4 C2 O5 C O sing 1.45 N N
5 O5 C6 O C sing 1.35 N N
6 C6 O7 C O doub 1.21 N N
7 C6 N8 C N sing 1.35 N N
8 N8 C9 N C sing 1.47 N N
9 C9 C10 C C sing 1.53 N N
10 C10 C11 C C sing 1.53 N N
11 C10 C37 C C sing 1.53 N N
12 C11 C12 C C sing 1.53 N N
13 C12 C13 C C sing 1.53 N N
14 C13 C14 C C sing 1.53 N N
15 C13 C36 C C sing 1.53 N N
16 C14 N15 C N sing 1.47 N N
17 N15 C16 N C sing 1.35 N N
18 C16 O17 C O doub 1.21 N N
19 C16 C18 C C sing 1.48 N N
20 C18 C19 C C doub 1.39 N Y
21 C18 C27 C C sing 1.46 N Y
22 C19 C20 C C sing 1.4 N Y
23 C20 N21 C N doub 1.32 N Y
24 C20 C28 C C sing 1.48 N Y
25 N21 C22 N C sing 1.33 N Y
26 C22 C23 C C sing 1.41 N Y
27 C22 C27 C C doub 1.42 N Y
28 C23 C24 C C doub 1.36 N Y
29 C24 C25 C C sing 1.39 N Y
30 C25 C26 C C doub 1.36 N Y
31 C26 C27 C C sing 1.4 N Y
32 C28 C29 C C sing 1.39 N Y
33 C28 C35 C C doub 1.39 N Y
34 C29 C30 C C doub 1.38 N Y
35 C30 C31 C C sing 1.38 N Y
36 C31 C32 C C sing 1.51 N N
37 C31 C34 C C doub 1.38 N Y
38 C32 N33 C N sing 1.47 N N
39 C34 C35 C C sing 1.38 N Y
40 C36 C37 C C sing 1.53 N N
41 C1 H11C C H sing 1.09 N N
42 C1 H12C C H sing 1.09 N N
43 C1 H13C C H sing 1.09 N N
44 C3 H31C C H sing 1.09 N N
45 C3 H32C C H sing 1.09 N N
46 C3 H33C C H sing 1.09 N N
47 C4 H41C C H sing 1.09 N N
48 C4 H42C C H sing 1.09 N N
49 C4 H43C C H sing 1.09 N N
50 N8 H8 N H sing 0.97 N N
51 C9 H91C C H sing 1.09 N N
52 C9 H92C C H sing 1.09 N N
53 C10 H10 C H sing 1.09 N N
54 C11 H111 C H sing 1.09 N N
55 C11 H112 C H sing 1.09 N N
56 C37 H371 C H sing 1.09 N N
57 C37 H372 C H sing 1.09 N N
58 C12 H121 C H sing 1.09 N N
59 C12 H122 C H sing 1.09 N N
60 C13 H13 C H sing 1.09 N N
61 C14 H141 C H sing 1.09 N N
62 C14 H142 C H sing 1.09 N N
63 C36 H361 C H sing 1.09 N N
64 C36 H362 C H sing 1.09 N N
65 N15 H15 N H sing 0.97 N N
66 C19 H19 C H sing 1.08 N N
67 C23 H23 C H sing 1.08 N N
68 C24 H24 C H sing 1.08 N N
69 C25 H25 C H sing 1.08 N N
70 C26 H26 C H sing 1.08 N N
71 C29 H29 C H sing 1.08 N N
72 C35 H35 C H sing 1.08 N N
73 C30 H30 C H sing 1.08 N N
74 C32 H321 C H sing 1.09 N N
75 C32 H322 C H sing 1.09 N N
76 C34 H34 C H sing 1.08 N N
77 N33 H331 N H sing 1.01 N N
78 N33 H332 N H sing 1.01 N N



X24 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
X24 2x24 Open in New Window Bound ligand 2 1