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RZX : Summary
Code ![](/pdbe/static/images/help.png)
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RZX
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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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2-[(R)-{[4-(3-methoxypropoxy)-3-methylpyridin-2-yl]methyl}sulfinyl]-1H-benzimidazole
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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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C18 H21 N3 O3 S
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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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359.443 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 |
O=S(c2nc1ccccc1n2)Cc3nccc(OCCCOC)c3C |
SMILES
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CACTVS |
3.370 |
COCCCOc1ccnc(C[S](=O)c2[nH]c3ccccc3n2)c1C |
SMILES
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OpenEye OEToolkits |
1.7.0 |
Cc1c(ccnc1CS(=O)c2[nH]c3ccccc3n2)OCCCOC |
Canonical SMILES
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CACTVS |
3.370 |
COCCCOc1ccnc(C[S@@](=O)c2[nH]c3ccccc3n2)c1C |
Canonical SMILES
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OpenEye OEToolkits |
1.7.0 |
Cc1c(ccnc1C[S@@](=O)c2[nH]c3ccccc3n2)OCCCOC |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C18H21N3O3S/c1-13-16(19-9-8-17(13)24-11-5-10-23-2)12-25(22)18-20-14-6-3-4-7-15(14)21-18/h3-4,6-9H,5,10-12H2,1-2H3,(H,20,21)/t25-/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | YREYEVIYCVEVJK-RUZDIDTESA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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46 (25 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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2010-11-09
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Last modified at ![](/pdbe/static/images/help.png)
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2021-03-01
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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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RZX : 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 |
C1 |
C |
C1 |
N |
Y |
N |
0 |
6.09 |
2.078 |
0.376 |
2 |
C2 |
C |
C2 |
N |
Y |
N |
0 |
5.159 |
1.094 |
0.036 |
3 |
C3 |
C |
C3 |
N |
Y |
N |
0 |
5.573 |
-0.246 |
-0.059 |
4 |
C4 |
C |
C4 |
N |
Y |
N |
0 |
6.898 |
-0.578 |
0.186 |
5 |
C5 |
C |
C5 |
N |
Y |
N |
0 |
7.799 |
0.41 |
0.521 |
6 |
C6 |
C |
C6 |
N |
Y |
N |
0 |
7.39 |
1.733 |
0.614 |
7 |
N7 |
N |
N7 |
N |
Y |
N |
0 |
4.449 |
-0.969 |
-0.405 |
8 |
C8 |
C |
C8 |
N |
Y |
N |
0 |
3.417 |
-0.087 |
-0.51 |
9 |
N9 |
N |
N9 |
N |
Y |
N |
0 |
3.832 |
1.119 |
-0.252 |
10 |
S10 |
S |
S10 |
R |
N |
N |
0 |
1.762 |
-0.516 |
-0.932 |
11 |
C11 |
C |
C11 |
N |
N |
N |
0 |
1.003 |
-0.853 |
0.68 |
12 |
C12 |
C |
C12 |
N |
Y |
N |
0 |
-0.44 |
-1.241 |
0.486 |
13 |
N13 |
N |
N13 |
N |
Y |
N |
0 |
-0.757 |
-2.51 |
0.316 |
14 |
C14 |
C |
C14 |
N |
Y |
N |
0 |
-2.006 |
-2.9 |
0.142 |
15 |
C15 |
C |
C15 |
N |
Y |
N |
0 |
-3.037 |
-1.984 |
0.13 |
16 |
C16 |
C |
C16 |
N |
Y |
N |
0 |
-2.745 |
-0.633 |
0.306 |
17 |
C17 |
C |
C17 |
N |
Y |
N |
0 |
-1.415 |
-0.264 |
0.492 |
18 |
O18 |
O |
O18 |
N |
N |
N |
0 |
1.241 |
0.697 |
-1.457 |
19 |
O19 |
O |
O19 |
N |
N |
N |
0 |
-3.732 |
0.299 |
0.301 |
20 |
C20 |
C |
C20 |
N |
N |
N |
0 |
-5.067 |
-0.171 |
0.108 |
21 |
C21 |
C |
C21 |
N |
N |
N |
0 |
-6.034 |
1.014 |
0.132 |
22 |
C22 |
C |
C22 |
N |
N |
N |
0 |
-7.464 |
0.51 |
-0.074 |
23 |
O23 |
O |
O23 |
N |
N |
N |
0 |
-8.367 |
1.618 |
-0.051 |
24 |
C24 |
C |
C24 |
N |
N |
N |
0 |
-9.737 |
1.255 |
-0.236 |
25 |
C25 |
C |
C25 |
N |
N |
N |
0 |
-1.045 |
1.183 |
0.693 |
26 |
H1 |
H |
H1 |
N |
N |
N |
0 |
5.783 |
3.111 |
0.447 |
27 |
HN7 |
H |
HN7 |
N |
N |
N |
0 |
4.402 |
-1.927 |
-0.548 |
28 |
H4 |
H |
H4 |
N |
N |
N |
0 |
7.221 |
-1.606 |
0.115 |
29 |
H5 |
H |
H5 |
N |
N |
N |
0 |
8.831 |
0.153 |
0.712 |
30 |
H6 |
H |
H6 |
N |
N |
N |
0 |
8.107 |
2.497 |
0.877 |
31 |
H11 |
H |
H11 |
N |
N |
N |
0 |
1.535 |
-1.669 |
1.169 |
32 |
H11A |
H |
H11A |
N |
N |
N |
0 |
1.058 |
0.041 |
1.302 |
33 |
H14 |
H |
H14 |
N |
N |
N |
0 |
-2.223 |
-3.949 |
0.006 |
34 |
H15 |
H |
H15 |
N |
N |
N |
0 |
-4.057 |
-2.309 |
-0.013 |
35 |
H20 |
H |
H20 |
N |
N |
N |
0 |
-5.139 |
-0.679 |
-0.854 |
36 |
H20A |
H |
H20A |
N |
N |
N |
0 |
-5.326 |
-0.868 |
0.906 |
37 |
H21 |
H |
H21 |
N |
N |
N |
0 |
-5.963 |
1.522 |
1.094 |
38 |
H21A |
H |
H21A |
N |
N |
N |
0 |
-5.775 |
1.71 |
-0.666 |
39 |
H22 |
H |
H22 |
N |
N |
N |
0 |
-7.536 |
0.003 |
-1.036 |
40 |
H22A |
H |
H22A |
N |
N |
N |
0 |
-7.723 |
-0.186 |
0.725 |
41 |
H24 |
H |
H24 |
N |
N |
N |
0 |
-9.855 |
0.762 |
-1.201 |
42 |
H24A |
H |
H24A |
N |
N |
N |
0 |
-10.042 |
0.574 |
0.559 |
43 |
H24B |
H |
H24B |
N |
N |
N |
0 |
-10.357 |
2.15 |
-0.206 |
44 |
H25 |
H |
H25 |
N |
N |
N |
0 |
-0.849 |
1.645 |
-0.275 |
45 |
H25A |
H |
H25A |
N |
N |
N |
0 |
-1.867 |
1.704 |
1.184 |
46 |
H25B |
H |
H25B |
N |
N |
N |
0 |
-0.152 |
1.247 |
1.314 |
RZX : Chemical Bonds
Total Number of Bonds: 48
RZX : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
RZX |
3pgl ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1724037345953) |
Bound ligand
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1 |
1 |
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