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UCB : Summary
Code ![](/pdbe/static/images/help.png)
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UCB
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One-letter code ![](/pdbe/static/images/help.png)
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X
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Molecule name ![](/pdbe/static/images/help.png)
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1-(CYCLOHEPTYLMETHYL)-4-{[(2,7-DICHLORO-9H-XANTHEN-9-YL)CARBONYL]AMINO}-1-ETHYLPIPERIDINIUM
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Systematic names ![](/pdbe/static/images/help.png)
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Formula ![](/pdbe/static/images/help.png)
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C29 H37 Cl2 N2 O2
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Formal charge ![](/pdbe/static/images/help.png)
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1
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Molecular weight ![](/pdbe/static/images/help.png)
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516.522 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
Clc5cc2c(Oc1ccc(Cl)cc1C2C(=O)NC4CC[N+](CC)(CC3CCCCCC3)CC4)cc5 |
SMILES
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CACTVS |
3.341 |
CC[N+]1(CC[CH](CC1)NC(=O)[CH]2c3cc(Cl)ccc3Oc4ccc(Cl)cc24)CC5CCCCCC5 |
SMILES
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OpenEye OEToolkits |
1.5.0 |
CC[N+]1(CCC(CC1)NC(=O)C2c3cc(ccc3Oc4c2cc(cc4)Cl)Cl)CC5CCCCCC5 |
Canonical SMILES
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CACTVS |
3.341 |
CC[N@@+]1(CC[C@@H](CC1)NC(=O)[C@H]2c3cc(Cl)ccc3Oc4ccc(Cl)cc24)CC5CCCCCC5 |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
CC[N+]1(CCC(CC1)NC(=O)C2c3cc(ccc3Oc4c2cc(cc4)Cl)Cl)CC5CCCCCC5 |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C29H36Cl2N2O2/c1-2-33(19-20-7-5-3-4-6-8-20)15-13-23(14-16-33)32-29(34)28-24-17-21(30)9-11-26(24)35-27-12-10-22(31)18-25(27)28/h9-12,17-18,20,23,28H,2-8,13-16,19H2,1H3/p+1/t23-,33- |
IUPAC InChI key ![](/pdbe/static/images/help.png) | ZTXGBIXSMSZDOC-ZOKJZWPRSA-O |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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72 (35 without Hydrogen)
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Polymer type ![](/pdbe/static/images/help.png)
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Bound ligand
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Type description ![](/pdbe/static/images/help.png)
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NON-POLYMER
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Type code ![](/pdbe/static/images/help.png)
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HETAIN
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Is modified ![](/pdbe/static/images/help.png)
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No
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Standard parent ![](/pdbe/static/images/help.png)
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Not Assigned
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Defined at ![](/pdbe/static/images/help.png)
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2004-12-07
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Last modified at ![](/pdbe/static/images/help.png)
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2020-06-17
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Status ![](/pdbe/static/images/help.png)
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Released
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Obsoleted ![](/pdbe/static/images/help.png)
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Not Assigned
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UCB : Atoms of Molecule
Total Number of Atoms: 72
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
N1 |
N |
N1 |
N |
N |
N |
1 |
-1.804 |
1.094 |
-1.909 |
2 |
N2 |
N |
N2 |
N |
N |
N |
0 |
-1.203 |
2.87 |
1.281 |
3 |
C1 |
C |
C1 |
N |
Y |
N |
0 |
0.794 |
5.56 |
2.117 |
4 |
C2 |
C |
C2 |
N |
N |
N |
0 |
-0.423 |
3.421 |
2.279 |
5 |
C3 |
C |
C3 |
N |
N |
N |
0 |
-1.241 |
1.448 |
0.998 |
6 |
C4 |
C |
C4 |
N |
N |
N |
0 |
-1.818 |
-0.417 |
-2.143 |
7 |
C5 |
C |
C5 |
N |
N |
N |
0 |
-0.434 |
1.569 |
-1.416 |
8 |
C6 |
C |
C6 |
N |
N |
N |
0 |
1.772 |
-1.075 |
-3.412 |
9 |
C7 |
C |
C7 |
N |
Y |
N |
0 |
-2.098 |
5.953 |
6.275 |
10 |
C8 |
C |
C8 |
N |
N |
N |
0 |
-0.89 |
-2.245 |
-3.636 |
11 |
C9 |
C |
C9 |
N |
Y |
N |
0 |
-2.912 |
5.304 |
5.349 |
12 |
C10 |
C |
C10 |
N |
N |
N |
0 |
-0.141 |
1.087 |
0.002 |
13 |
C11 |
C |
C11 |
N |
Y |
N |
0 |
3.299 |
6.719 |
1.618 |
14 |
C12 |
C |
C12 |
N |
N |
N |
0 |
-0.539 |
4.914 |
2.392 |
15 |
C13 |
C |
C13 |
N |
Y |
N |
0 |
-0.785 |
6.278 |
5.94 |
16 |
C14 |
C |
C14 |
N |
N |
N |
0 |
1.989 |
-2.498 |
-2.875 |
17 |
C15 |
C |
C15 |
N |
Y |
N |
0 |
-2.411 |
4.975 |
4.089 |
18 |
C16 |
C |
C16 |
N |
N |
N |
0 |
-2.623 |
1.046 |
0.489 |
19 |
C17 |
C |
C17 |
N |
N |
N |
0 |
-2.907 |
1.516 |
-0.935 |
20 |
C18 |
C |
C18 |
N |
N |
N |
0 |
-0.453 |
-3.279 |
-2.602 |
21 |
C19 |
C |
C19 |
N |
N |
N |
0 |
0.908 |
-3.053 |
-1.949 |
22 |
C20 |
C |
C20 |
N |
Y |
N |
0 |
1.494 |
6.205 |
3.142 |
23 |
C21 |
C |
C21 |
N |
N |
N |
0 |
-0.787 |
-0.771 |
-3.217 |
24 |
C22 |
C |
C22 |
N |
Y |
N |
0 |
1.36 |
5.51 |
0.835 |
25 |
C23 |
C |
C23 |
N |
N |
N |
0 |
0.616 |
-0.302 |
-2.783 |
26 |
C24 |
C |
C24 |
N |
Y |
N |
0 |
-0.284 |
5.954 |
4.676 |
27 |
C25 |
C |
C25 |
N |
Y |
N |
0 |
2.606 |
6.088 |
0.587 |
28 |
C26 |
C |
C26 |
N |
Y |
N |
0 |
-1.089 |
5.293 |
3.742 |
29 |
C27 |
C |
C27 |
N |
N |
N |
0 |
-2.08 |
1.765 |
-3.261 |
30 |
C28 |
C |
C28 |
N |
Y |
N |
0 |
2.745 |
6.778 |
2.895 |
31 |
O1 |
O |
O1 |
N |
N |
N |
0 |
0.321 |
2.814 |
3.041 |
32 |
O2 |
O |
O2 |
N |
N |
N |
0 |
1.017 |
6.321 |
4.427 |
33 |
CL1 |
CL |
CL1 |
N |
N |
N |
0 |
-4.535 |
4.905 |
5.76 |
34 |
CL2 |
CL |
CL2 |
N |
N |
N |
0 |
3.289 |
6.016 |
-0.991 |
35 |
C29 |
C |
C29 |
N |
N |
N |
0 |
-3.417 |
1.292 |
-3.788 |
36 |
H25 |
H |
H25 |
N |
N |
N |
0 |
-1.778 |
3.49 |
0.718 |
37 |
H32 |
H |
H32 |
N |
N |
N |
0 |
-1.045 |
0.953 |
1.956 |
38 |
H2 |
H |
H2 |
N |
N |
N |
0 |
-1.585 |
-0.892 |
-1.186 |
39 |
H12 |
H |
H12 |
N |
N |
N |
0 |
-2.832 |
-0.684 |
-2.452 |
40 |
H7 |
H |
H7 |
N |
N |
N |
0 |
-0.44 |
2.664 |
-1.463 |
41 |
H16 |
H |
H16 |
N |
N |
N |
0 |
0.314 |
1.193 |
-2.123 |
42 |
H3 |
H |
H3 |
N |
N |
N |
0 |
2.698 |
-0.508 |
-3.25 |
43 |
H21 |
H |
H21 |
N |
N |
N |
0 |
1.644 |
-1.109 |
-4.501 |
44 |
H5 |
H |
H5 |
N |
N |
N |
0 |
-2.49 |
6.207 |
7.255 |
45 |
H9 |
H |
H9 |
N |
N |
N |
0 |
-0.314 |
-2.399 |
-4.556 |
46 |
H27 |
H |
H27 |
N |
N |
N |
0 |
-1.93 |
-2.46 |
-3.915 |
47 |
H6 |
H |
H6 |
N |
N |
N |
0 |
-0.02 |
-0.003 |
-0.01 |
48 |
H20 |
H |
H20 |
N |
N |
N |
0 |
0.82 |
1.502 |
0.33 |
49 |
H30 |
H |
H30 |
N |
N |
N |
0 |
4.269 |
7.165 |
1.422 |
50 |
H17 |
H |
H17 |
N |
N |
N |
0 |
-1.248 |
5.254 |
1.626 |
51 |
H29 |
H |
H29 |
N |
N |
N |
0 |
-0.158 |
6.787 |
6.668 |
52 |
H1 |
H |
H1 |
N |
N |
N |
0 |
2.937 |
-2.508 |
-2.321 |
53 |
H28 |
H |
H28 |
N |
N |
N |
0 |
2.137 |
-3.182 |
-3.72 |
54 |
H18 |
H |
H18 |
N |
N |
N |
0 |
-3.058 |
4.465 |
3.381 |
55 |
H11 |
H |
H11 |
N |
N |
N |
0 |
-3.402 |
1.435 |
1.156 |
56 |
H14 |
H |
H14 |
N |
N |
N |
0 |
-2.705 |
-0.048 |
0.522 |
57 |
H8 |
H |
H8 |
N |
N |
N |
0 |
-3.849 |
1.1 |
-1.31 |
58 |
H23 |
H |
H23 |
N |
N |
N |
0 |
-2.966 |
2.611 |
-0.977 |
59 |
H19 |
H |
H19 |
N |
N |
N |
0 |
-0.444 |
-4.26 |
-3.095 |
60 |
H24 |
H |
H24 |
N |
N |
N |
0 |
-1.211 |
-3.35 |
-1.812 |
61 |
H15 |
H |
H15 |
N |
N |
N |
0 |
1.254 |
-4.013 |
-1.545 |
62 |
H34 |
H |
H34 |
N |
N |
N |
0 |
0.794 |
-2.403 |
-1.074 |
63 |
H33 |
H |
H33 |
N |
N |
N |
0 |
-1.057 |
-0.185 |
-4.106 |
64 |
H13 |
H |
H13 |
N |
N |
N |
0 |
0.835 |
5.018 |
0.02 |
65 |
H10 |
H |
H10 |
N |
N |
N |
0 |
0.712 |
-0.311 |
-1.691 |
66 |
H31 |
H |
H31 |
N |
N |
N |
0 |
0.714 |
0.755 |
-3.065 |
67 |
H22 |
H |
H22 |
N |
N |
N |
0 |
-2.071 |
2.845 |
-3.091 |
68 |
H26 |
H |
H26 |
N |
N |
N |
0 |
-1.261 |
1.489 |
-3.931 |
69 |
H4 |
H |
H4 |
N |
N |
N |
0 |
3.29 |
7.276 |
3.692 |
70 |
H291 |
H |
1H29 |
N |
N |
N |
0 |
-3.63 |
1.761 |
-4.754 |
71 |
H292 |
H |
2H29 |
N |
N |
N |
0 |
-3.425 |
0.206 |
-3.93 |
72 |
H293 |
H |
3H29 |
N |
N |
N |
0 |
-4.228 |
1.551 |
-3.1 |
UCB : Chemical Bonds
Total Number of Bonds: 76
UCB : Used in PDB Entries
Total Number of PDB Entries: 0
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
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