Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

UCB : Summary

Code

UCB

One-letter code

X

Molecule name

1-(CYCLOHEPTYLMETHYL)-4-{[(2,7-DICHLORO-9H-XANTHEN-9-YL)CARBONYL]AMINO}-1-ETHYLPIPERIDINIUM

Systematic names

ProgramVersionName
ACDLabs 10.04 trans-1-(cycloheptylmethyl)-4-{[(2,7-dichloro-9H-xanthen-9-yl)carbonyl]amino}-1-ethylpiperidinium
OpenEye OEToolkits 1.5.0 2,7-dichloro-N-[1-(cycloheptylmethyl)-1-ethyl-piperidin-1-ium-4-yl]-9H-xanthene-9-carboxamide

Formula

C29 H37 Cl2 N2 O2

Formal charge

1

Molecular weight

516.522 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Clc5cc2c(Oc1ccc(Cl)cc1C2C(=O)NC4CC[N+](CC)(CC3CCCCCC3)CC4)cc5
SMILES CACTVS 3.341 CC[N+]1(CC[CH](CC1)NC(=O)[CH]2c3cc(Cl)ccc3Oc4ccc(Cl)cc24)CC5CCCCCC5
SMILES OpenEye OEToolkits 1.5.0 CC[N+]1(CCC(CC1)NC(=O)C2c3cc(ccc3Oc4c2cc(cc4)Cl)Cl)CC5CCCCCC5
Canonical SMILES CACTVS 3.341 CC[N@@+]1(CC[C@@H](CC1)NC(=O)[C@H]2c3cc(Cl)ccc3Oc4ccc(Cl)cc24)CC5CCCCCC5
Canonical SMILES OpenEye OEToolkits 1.5.0 CC[N+]1(CCC(CC1)NC(=O)C2c3cc(ccc3Oc4c2cc(cc4)Cl)Cl)CC5CCCCCC5

IUPAC InChI

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

ZTXGBIXSMSZDOC-ZOKJZWPRSA-O
UCB

wwPDB Information

Atom count

72 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-12-07

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned



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
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 N1 C4 N C sing 1.53 N N
2 N1 C5 N C sing 1.53 N N
3 N1 C17 N C sing 1.53 N N
4 N1 C27 N C sing 1.53 N N
5 N2 C2 N C sing 1.38 N N
6 N2 C3 N C sing 1.45 N N
7 N2 H25 N H sing 1.02 N N
8 C1 C12 C C sing 1.51 N N
9 C1 C20 C C doub 1.4 N Y
10 C1 C22 C C sing 1.4 N Y
11 C2 C12 C C sing 1.5 N N
12 C2 O1 C O doub 1.23 N N
13 C3 C10 C C sing 1.53 N N
14 C3 C16 C C sing 1.53 N N
15 C3 H32 C H sing 1.1 N N
16 C4 C21 C C sing 1.53 N N
17 C4 H2 C H sing 1.09 N N
18 C4 H12 C H sing 1.09 N N
19 C5 C10 C C sing 1.53 N N
20 C5 H7 C H sing 1.1 N N
21 C5 H16 C H sing 1.1 N N
22 C6 C14 C C sing 1.54 N N
23 C6 C23 C C sing 1.53 N N
24 C6 H3 C H sing 1.1 N N
25 C6 H21 C H sing 1.1 N N
26 C7 C9 C C doub 1.39 N Y
27 C7 C13 C C sing 1.39 N Y
28 C7 H5 C H sing 1.09 N N
29 C8 C18 C C sing 1.53 N N
30 C8 C21 C C sing 1.54 N N
31 C8 H9 C H sing 1.1 N N
32 C8 H27 C H sing 1.1 N N
33 C9 C15 C C sing 1.4 N Y
34 C9 CL1 C CL sing 1.72 N N
35 C10 H6 C H sing 1.1 N N
36 C10 H20 C H sing 1.1 N N
37 C11 C25 C C sing 1.39 N Y
38 C11 C28 C C doub 1.39 N Y
39 C11 H30 C H sing 1.09 N N
40 C12 C26 C C sing 1.51 N N
41 C12 H17 C H sing 1.1 N N
42 C13 C24 C C doub 1.4 N Y
43 C13 H29 C H sing 1.09 N N
44 C14 C19 C C sing 1.53 N N
45 C14 H1 C H sing 1.1 N N
46 C14 H28 C H sing 1.1 N N
47 C15 C26 C C doub 1.4 N Y
48 C15 H18 C H sing 1.09 N N
49 C16 C17 C C sing 1.53 N N
50 C16 H11 C H sing 1.1 N N
51 C16 H14 C H sing 1.1 N N
52 C17 H8 C H sing 1.1 N N
53 C17 H23 C H sing 1.1 N N
54 C18 C19 C C sing 1.53 N N
55 C18 H19 C H sing 1.1 N N
56 C18 H24 C H sing 1.1 N N
57 C19 H15 C H sing 1.1 N N
58 C19 H34 C H sing 1.1 N N
59 C20 C28 C C sing 1.4 N Y
60 C20 O2 C O sing 1.38 N N
61 C21 C23 C C sing 1.54 N N
62 C21 H33 C H sing 1.1 N N
63 C22 C25 C C doub 1.4 N Y
64 C22 H13 C H sing 1.09 N N
65 C23 H10 C H sing 1.1 N N
66 C23 H31 C H sing 1.1 N N
67 C24 C26 C C sing 1.4 N Y
68 C24 O2 C O sing 1.37 N N
69 C25 CL2 C CL sing 1.72 N N
70 C27 C29 C C sing 1.51 N N
71 C27 H22 C H sing 1.09 N N
72 C27 H26 C H sing 1.09 N N
73 C28 H4 C H sing 1.09 N N
74 C29 H291 C H sing 1.09 N N
75 C29 H292 C H sing 1.1 N N
76 C29 H293 C H sing 1.09 N N



UCB : Used in PDB Entries

Total Number of PDB Entries: 0
Ligand Code PDB Entry ID Type Total Distinct