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R0D : Summary
Code ![](/pdbe/static/images/help.png)
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R0D
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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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(5-chloro-1'H-spiro[indole-3,4'-piperidin]-1'-yl)[(2R)-2,3-dihydro-1,4-benzodioxin-2-yl]methanone
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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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C21 H19 Cl N2 O3
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Formal charge ![](/pdbe/static/images/help.png)
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0
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Molecular weight ![](/pdbe/static/images/help.png)
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382.84 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 |
12.01 |
C3CC2(c1cc(Cl)ccc1N=C2)CCN3C(C5COc4ccccc4O5)=O |
SMILES
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CACTVS |
3.385 |
Clc1ccc2N=CC3(CCN(CC3)C(=O)[CH]4COc5ccccc5O4)c2c1 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
c1ccc2c(c1)OCC(O2)C(=O)N3CCC4(CC3)C=Nc5c4cc(cc5)Cl |
Canonical SMILES
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CACTVS |
3.385 |
Clc1ccc2N=CC3(CCN(CC3)C(=O)[C@H]4COc5ccccc5O4)c2c1 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
c1ccc2c(c1)OC[C@@H](O2)C(=O)N3CCC4(CC3)C=Nc5c4cc(cc5)Cl |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C21H19ClN2O3/c22-14-5-6-16-15(11-14)21(13-23-16)7-9-24(10-8-21)20(25)19-12-26-17-3-1-2-4-18(17)27-19/h1-6,11,13,19H,7-10,12H2/t19-/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | FORRKPPZDDUANL-LJQANCHMSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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46 (27 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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2020-01-21
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Last modified at ![](/pdbe/static/images/help.png)
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2020-03-13
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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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R0D : Atoms of Molecule
Total Number of Atoms: 46
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
C10 |
C |
C1 |
N |
N |
N |
0 |
-0.178 |
0.979 |
0.663 |
2 |
C13 |
C |
C2 |
R |
N |
N |
0 |
-2.705 |
0.078 |
-0.297 |
3 |
C17 |
C |
C3 |
N |
Y |
N |
0 |
-6.261 |
-0.531 |
1.695 |
4 |
C20 |
C |
C4 |
N |
Y |
N |
0 |
-5.962 |
-1.434 |
-0.905 |
5 |
C21 |
C |
C5 |
N |
Y |
N |
0 |
-4.962 |
-0.67 |
-0.321 |
6 |
C24 |
C |
C6 |
N |
N |
N |
0 |
0.489 |
1.704 |
-1.667 |
7 |
C26 |
C |
C7 |
N |
Y |
N |
0 |
3.551 |
0.24 |
0.131 |
8 |
C04 |
C |
C10 |
N |
Y |
N |
0 |
5.717 |
0.899 |
0.947 |
9 |
C02 |
C |
C8 |
N |
Y |
N |
0 |
5.346 |
-1.335 |
0.155 |
10 |
C03 |
C |
C9 |
N |
Y |
N |
0 |
6.185 |
-0.372 |
0.688 |
11 |
C05 |
C |
C11 |
N |
Y |
N |
0 |
4.385 |
1.225 |
0.67 |
12 |
C07 |
C |
C12 |
N |
N |
N |
0 |
2.458 |
2.32 |
0.461 |
13 |
C08 |
C |
C13 |
N |
N |
N |
0 |
2.215 |
0.916 |
-0.042 |
14 |
C09 |
C |
C14 |
N |
N |
N |
0 |
1.149 |
0.225 |
0.801 |
15 |
C12 |
C |
C15 |
N |
N |
N |
0 |
-1.696 |
0.687 |
-1.236 |
16 |
C14 |
C |
C16 |
N |
N |
N |
0 |
-3.174 |
1.133 |
0.714 |
17 |
C16 |
C |
C17 |
N |
Y |
N |
0 |
-5.112 |
-0.218 |
0.984 |
18 |
C18 |
C |
C18 |
N |
Y |
N |
0 |
-7.254 |
-1.292 |
1.107 |
19 |
C19 |
C |
C19 |
N |
Y |
N |
0 |
-7.104 |
-1.743 |
-0.192 |
20 |
C25 |
C |
C20 |
N |
N |
N |
0 |
1.81 |
0.942 |
-1.516 |
21 |
C27 |
C |
C21 |
N |
Y |
N |
0 |
4.023 |
-1.023 |
-0.123 |
22 |
N06 |
N |
N1 |
N |
N |
N |
0 |
3.688 |
2.39 |
0.833 |
23 |
N11 |
N |
N2 |
N |
N |
N |
0 |
-0.505 |
1.108 |
-0.764 |
24 |
O15 |
O |
O1 |
N |
N |
N |
0 |
-4.14 |
0.526 |
1.579 |
25 |
O22 |
O |
O2 |
N |
N |
N |
0 |
-3.846 |
-0.369 |
-1.039 |
26 |
O23 |
O |
O3 |
N |
N |
N |
0 |
-1.954 |
0.798 |
-2.415 |
27 |
CL01 |
CL |
CL1 |
N |
N |
N |
0 |
5.948 |
-2.931 |
-0.166 |
28 |
H1 |
H |
H1 |
N |
N |
N |
0 |
-0.968 |
0.425 |
1.17 |
29 |
H2 |
H |
H2 |
N |
N |
N |
0 |
-0.084 |
1.97 |
1.107 |
30 |
H3 |
H |
H3 |
N |
N |
N |
0 |
-2.257 |
-0.764 |
0.23 |
31 |
H4 |
H |
H4 |
N |
N |
N |
0 |
-6.381 |
-0.18 |
2.709 |
32 |
H5 |
H |
H5 |
N |
N |
N |
0 |
-5.847 |
-1.788 |
-1.919 |
33 |
H6 |
H |
H6 |
N |
N |
N |
0 |
0.639 |
2.751 |
-1.406 |
34 |
H7 |
H |
H7 |
N |
N |
N |
0 |
0.138 |
1.63 |
-2.697 |
35 |
H8 |
H |
H8 |
N |
N |
N |
0 |
7.215 |
-0.618 |
0.903 |
36 |
H9 |
H |
H9 |
N |
N |
N |
0 |
6.379 |
1.643 |
1.363 |
37 |
H10 |
H |
H10 |
N |
N |
N |
0 |
1.733 |
3.119 |
0.501 |
38 |
H11 |
H |
H11 |
N |
N |
N |
0 |
1.458 |
0.221 |
1.846 |
39 |
H12 |
H |
H12 |
N |
N |
N |
0 |
1.021 |
-0.801 |
0.456 |
40 |
H13 |
H |
H13 |
N |
N |
N |
0 |
-2.324 |
1.483 |
1.301 |
41 |
H14 |
H |
H14 |
N |
N |
N |
0 |
-3.628 |
1.972 |
0.187 |
42 |
H15 |
H |
H15 |
N |
N |
N |
0 |
-8.148 |
-1.534 |
1.662 |
43 |
H16 |
H |
H16 |
N |
N |
N |
0 |
-7.881 |
-2.338 |
-0.648 |
44 |
H17 |
H |
H17 |
N |
N |
N |
0 |
1.685 |
-0.079 |
-1.877 |
45 |
H18 |
H |
H18 |
N |
N |
N |
0 |
2.586 |
1.441 |
-2.097 |
46 |
H19 |
H |
H19 |
N |
N |
N |
0 |
3.366 |
-1.772 |
-0.538 |
R0D : Chemical Bonds
Total Number of Bonds: 50
R0D : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
R0D |
6uz8 ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1724242633707) |
Bound ligand
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4 |
1 |
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