![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
XJH : Summary
Code ![](/pdbe/static/images/help.png)
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XJH
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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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6-{[(3R,4R)-4-(3-phenoxyphenoxy)pyrrolidin-3-yl]methyl}pyridin-2-amine
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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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C22 H23 N3 O2
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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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361.437 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(c2cc(Oc1ccccc1)ccc2)C3C(CNC3)Cc4nc(N)ccc4 |
SMILES
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CACTVS |
3.370 |
Nc1cccc(C[CH]2CNC[CH]2Oc3cccc(Oc4ccccc4)c3)n1 |
SMILES
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OpenEye OEToolkits |
1.7.0 |
c1ccc(cc1)Oc2cccc(c2)OC3CNCC3Cc4cccc(n4)N |
Canonical SMILES
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CACTVS |
3.370 |
Nc1cccc(C[C@@H]2CNC[C@@H]2Oc3cccc(Oc4ccccc4)c3)n1 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.0 |
c1ccc(cc1)Oc2cccc(c2)O[C@H]3CNC[C@H]3Cc4cccc(n4)N |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C22H23N3O2/c23-22-11-4-6-17(25-22)12-16-14-24-15-21(16)27-20-10-5-9-19(13-20)26-18-7-2-1-3-8-18/h1-11,13,16,21,24H,12,14-15H2,(H2,23,25)/t16-,21+/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | MKBQBMWQPUXDQQ-IERDGZPVSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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50 (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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2010-06-08
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Last modified at ![](/pdbe/static/images/help.png)
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2011-06-04
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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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XJH : Atoms of Molecule
Total Number of Atoms: 50
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
N01 |
N |
N01 |
N |
Y |
N |
0 |
-4.891 |
0.975 |
-0.772 |
2 |
C02 |
C |
C02 |
N |
Y |
N |
0 |
-6.138 |
1.415 |
-0.838 |
3 |
N02 |
N |
N02 |
N |
N |
N |
0 |
-6.764 |
1.532 |
-2.074 |
4 |
C03 |
C |
C03 |
N |
Y |
N |
0 |
-6.829 |
1.761 |
0.319 |
5 |
C04 |
C |
C04 |
N |
Y |
N |
0 |
-6.195 |
1.64 |
1.542 |
6 |
C05 |
C |
C05 |
N |
Y |
N |
0 |
-4.887 |
1.174 |
1.567 |
7 |
C06 |
C |
C06 |
N |
Y |
N |
0 |
-4.262 |
0.849 |
0.38 |
8 |
C07 |
C |
C07 |
N |
N |
N |
0 |
-2.842 |
0.343 |
0.401 |
9 |
N1' |
N |
N1' |
N |
N |
N |
0 |
-2.75 |
-3.316 |
0.309 |
10 |
O10 |
O |
O10 |
N |
N |
N |
0 |
-0.446 |
-0.586 |
0.295 |
11 |
C11 |
C |
C11 |
N |
Y |
N |
0 |
0.872 |
-0.64 |
-0.033 |
12 |
C12 |
C |
C12 |
N |
Y |
N |
0 |
1.309 |
-1.527 |
-1.006 |
13 |
C13 |
C |
C13 |
N |
Y |
N |
0 |
2.649 |
-1.582 |
-1.339 |
14 |
C14 |
C |
C14 |
N |
Y |
N |
0 |
3.556 |
-0.755 |
-0.705 |
15 |
C15 |
C |
C15 |
N |
Y |
N |
0 |
3.123 |
0.134 |
0.269 |
16 |
C16 |
C |
C16 |
N |
Y |
N |
0 |
1.778 |
0.195 |
0.601 |
17 |
C2' |
C |
C2' |
N |
N |
N |
0 |
-3.553 |
-2.077 |
0.466 |
18 |
O20 |
O |
O20 |
N |
N |
N |
0 |
4.015 |
0.947 |
0.893 |
19 |
C21 |
C |
C21 |
N |
Y |
N |
0 |
5.303 |
0.932 |
0.46 |
20 |
C22 |
C |
C22 |
N |
Y |
N |
0 |
5.626 |
1.465 |
-0.781 |
21 |
C23 |
C |
C23 |
N |
Y |
N |
0 |
6.936 |
1.448 |
-1.219 |
22 |
C24 |
C |
C24 |
N |
Y |
N |
0 |
7.925 |
0.901 |
-0.423 |
23 |
C25 |
C |
C25 |
N |
Y |
N |
0 |
7.607 |
0.369 |
0.813 |
24 |
C26 |
C |
C26 |
N |
Y |
N |
0 |
6.299 |
0.389 |
1.259 |
25 |
C3' |
C |
C3' |
R |
N |
N |
0 |
-2.77 |
-1.004 |
-0.321 |
26 |
C4' |
C |
C4' |
R |
N |
N |
0 |
-1.315 |
-1.515 |
-0.357 |
27 |
C5' |
C |
C5' |
N |
N |
N |
0 |
-1.341 |
-2.854 |
0.411 |
28 |
HN02 |
H |
HN02 |
N |
N |
N |
0 |
-6.286 |
1.291 |
-2.884 |
29 |
HN0A |
H |
HN0A |
N |
N |
N |
0 |
-7.677 |
1.854 |
-2.127 |
30 |
H03 |
H |
H03 |
N |
N |
N |
0 |
-7.846 |
2.12 |
0.263 |
31 |
H04 |
H |
H04 |
N |
N |
N |
0 |
-6.705 |
1.901 |
2.457 |
32 |
H05 |
H |
H05 |
N |
N |
N |
0 |
-4.364 |
1.067 |
2.506 |
33 |
H07 |
H |
H07 |
N |
N |
N |
0 |
-2.194 |
1.06 |
-0.102 |
34 |
H07A |
H |
H07A |
N |
N |
N |
0 |
-2.516 |
0.22 |
1.434 |
35 |
HN1' |
H |
HN1' |
N |
N |
N |
0 |
-2.965 |
-3.981 |
1.037 |
36 |
H12 |
H |
H12 |
N |
N |
N |
0 |
0.603 |
-2.175 |
-1.503 |
37 |
H13 |
H |
H13 |
N |
N |
N |
0 |
2.988 |
-2.273 |
-2.097 |
38 |
H14 |
H |
H14 |
N |
N |
N |
0 |
4.603 |
-0.8 |
-0.967 |
39 |
H16 |
H |
H16 |
N |
N |
N |
0 |
1.439 |
0.889 |
1.356 |
40 |
H2' |
H |
H2' |
N |
N |
N |
0 |
-4.547 |
-2.211 |
0.039 |
41 |
H2'A |
H |
H2'A |
N |
N |
N |
0 |
-3.625 |
-1.8 |
1.518 |
42 |
H22 |
H |
H22 |
N |
N |
N |
0 |
4.853 |
1.891 |
-1.403 |
43 |
H23 |
H |
H23 |
N |
N |
N |
0 |
7.187 |
1.862 |
-2.184 |
44 |
H24 |
H |
H24 |
N |
N |
N |
0 |
8.949 |
0.889 |
-0.767 |
45 |
H25 |
H |
H25 |
N |
N |
N |
0 |
8.381 |
-0.058 |
1.433 |
46 |
H26 |
H |
H26 |
N |
N |
N |
0 |
6.051 |
-0.026 |
2.224 |
47 |
H3' |
H |
H3' |
N |
N |
N |
0 |
-3.166 |
-0.912 |
-1.332 |
48 |
H4' |
H |
H4' |
N |
N |
N |
0 |
-0.995 |
-1.674 |
-1.387 |
49 |
H5' |
H |
H5' |
N |
N |
N |
0 |
-1.067 |
-2.699 |
1.454 |
50 |
H5'A |
H |
H5'A |
N |
N |
N |
0 |
-0.67 |
-3.574 |
-0.057 |
XJH : Chemical Bonds
Total Number of Bonds: 53
XJH : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
XJH |
3n2r ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1724368820658) |
Bound ligand
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2 |
1 |
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