![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
H43 : Summary
Code ![](/pdbe/static/images/help.png)
|
H43
|
One-letter code ![](/pdbe/static/images/help.png)
|
X
|
Molecule name ![](/pdbe/static/images/help.png)
|
2-[4-[(3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]phenyl]ethanoic acid
|
Systematic names ![](/pdbe/static/images/help.png)
|
|
Formula ![](/pdbe/static/images/help.png)
|
C24 H26 N2 O2
|
Formal charge ![](/pdbe/static/images/help.png)
|
0
|
Molecular weight ![](/pdbe/static/images/help.png)
|
374.475 Da
|
SMILES ![](/pdbe/static/images/help.png)
|
Type | Program | Version | Descriptor |
SMILES
|
CACTVS |
3.385 |
C[CH](N[CH]1CCN(C1)c2ccc(CC(O)=O)cc2)c3cccc4ccccc34 |
SMILES
|
OpenEye OEToolkits |
2.0.7 |
CC(c1cccc2c1cccc2)NC3CCN(C3)c4ccc(cc4)CC(=O)O |
Canonical SMILES
|
CACTVS |
3.385 |
C[C@@H](N[C@H]1CCN(C1)c2ccc(CC(O)=O)cc2)c3cccc4ccccc34 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.7 |
C[C@H](c1cccc2c1cccc2)N[C@H]3CCN(C3)c4ccc(cc4)CC(=O)O |
|
IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C24H26N2O2/c1-17(22-8-4-6-19-5-2-3-7-23(19)22)25-20-13-14-26(16-20)21-11-9-18(10-12-21)15-24(27)28/h2-12,17,20,25H,13-16H2,1H3,(H,27,28)/t17-,20+/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | RZNUIYPHQFXBAN-XLIONFOSSA-N |
|
wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
|
54 (28 without Hydrogen)
|
Polymer type ![](/pdbe/static/images/help.png)
|
Bound ligand
|
Type description ![](/pdbe/static/images/help.png)
|
non-polymer
|
Type code ![](/pdbe/static/images/help.png)
|
HETAIN
|
Is modified ![](/pdbe/static/images/help.png)
|
No
|
Standard parent ![](/pdbe/static/images/help.png)
|
Not Assigned
|
Defined at ![](/pdbe/static/images/help.png)
|
2020-11-02
|
Last modified at ![](/pdbe/static/images/help.png)
|
2021-06-11
|
Status ![](/pdbe/static/images/help.png)
|
Released
|
Obsoleted ![](/pdbe/static/images/help.png)
|
Not Assigned
|
|
|
H43 : Atoms of Molecule
Total Number of Atoms: 54
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 |
-0.719 |
-0.785 |
0.765 |
2 |
N12 |
N |
N1 |
N |
N |
N |
0 |
1.715 |
-1.145 |
0.474 |
3 |
C13 |
C |
C2 |
R |
N |
N |
0 |
2.831 |
-0.808 |
-0.421 |
4 |
C15 |
C |
C3 |
N |
Y |
N |
0 |
4.954 |
0.538 |
-0.184 |
5 |
C17 |
C |
C4 |
N |
Y |
N |
0 |
5.794 |
1.776 |
-2.05 |
6 |
C20 |
C |
C5 |
N |
Y |
N |
0 |
6.042 |
0.995 |
0.6 |
7 |
C21 |
C |
C6 |
N |
Y |
N |
0 |
6.147 |
0.584 |
1.94 |
8 |
C22 |
C |
C7 |
N |
Y |
N |
0 |
5.205 |
-0.247 |
2.465 |
9 |
C24 |
C |
C8 |
N |
N |
N |
0 |
3.247 |
-2.052 |
-1.208 |
10 |
C26 |
C |
C9 |
N |
N |
N |
0 |
-1.5 |
-2.316 |
-0.907 |
11 |
C28 |
C |
C10 |
N |
Y |
N |
0 |
-4.971 |
-0.263 |
-1.147 |
12 |
C2 |
C |
C11 |
N |
N |
N |
0 |
-7.577 |
1.171 |
0.231 |
13 |
C4 |
C |
C12 |
N |
N |
N |
0 |
-6.41 |
1.7 |
-0.563 |
14 |
C5 |
C |
C13 |
N |
Y |
N |
0 |
-5.205 |
0.826 |
-0.327 |
15 |
C6 |
C |
C14 |
N |
Y |
N |
0 |
-4.335 |
1.115 |
0.708 |
16 |
C7 |
C |
C15 |
N |
Y |
N |
0 |
-3.23 |
0.317 |
0.927 |
17 |
C8 |
C |
C16 |
N |
Y |
N |
0 |
-2.992 |
-0.778 |
0.105 |
18 |
C11 |
C |
C17 |
S |
N |
N |
0 |
0.429 |
-1.053 |
-0.23 |
19 |
C14 |
C |
C18 |
N |
Y |
N |
0 |
3.998 |
-0.315 |
0.394 |
20 |
C16 |
C |
C19 |
N |
Y |
N |
0 |
4.85 |
0.949 |
-1.524 |
21 |
C18 |
C |
C20 |
N |
Y |
N |
0 |
6.86 |
2.231 |
-1.277 |
22 |
C19 |
C |
C21 |
N |
Y |
N |
0 |
6.995 |
1.853 |
0.023 |
23 |
C23 |
C |
C22 |
N |
Y |
N |
0 |
4.135 |
-0.697 |
1.693 |
24 |
C25 |
C |
C23 |
N |
N |
N |
0 |
0.044 |
-2.423 |
-0.849 |
25 |
C27 |
C |
C24 |
N |
Y |
N |
0 |
-3.871 |
-1.069 |
-0.93 |
26 |
N9 |
N |
N2 |
N |
N |
N |
0 |
-1.875 |
-1.588 |
0.324 |
27 |
O1 |
O |
O1 |
N |
N |
N |
0 |
-7.443 |
0.185 |
0.918 |
28 |
O3 |
O |
O2 |
N |
N |
N |
0 |
-8.764 |
1.794 |
0.176 |
29 |
H102 |
H |
H1 |
N |
N |
N |
0 |
-0.419 |
-1.088 |
1.768 |
30 |
H101 |
H |
H2 |
N |
N |
N |
0 |
-0.979 |
0.273 |
0.759 |
31 |
H1 |
H |
H3 |
N |
N |
N |
0 |
1.841 |
-2.06 |
0.879 |
32 |
H131 |
H |
H5 |
N |
N |
N |
0 |
2.517 |
-0.028 |
-1.115 |
33 |
H171 |
H |
H6 |
N |
N |
N |
0 |
5.711 |
2.09 |
-3.08 |
34 |
H211 |
H |
H7 |
N |
N |
N |
0 |
6.97 |
0.924 |
2.55 |
35 |
H221 |
H |
H8 |
N |
N |
N |
0 |
5.288 |
-0.562 |
3.494 |
36 |
H243 |
H |
H9 |
N |
N |
N |
0 |
2.403 |
-2.409 |
-1.798 |
37 |
H241 |
H |
H10 |
N |
N |
N |
0 |
4.075 |
-1.802 |
-1.872 |
38 |
H242 |
H |
H11 |
N |
N |
N |
0 |
3.561 |
-2.832 |
-0.514 |
39 |
H261 |
H |
H12 |
N |
N |
N |
0 |
-1.809 |
-1.755 |
-1.789 |
40 |
H262 |
H |
H13 |
N |
N |
N |
0 |
-1.949 |
-3.309 |
-0.914 |
41 |
H281 |
H |
H14 |
N |
N |
N |
0 |
-5.653 |
-0.486 |
-1.954 |
42 |
H042 |
H |
H15 |
N |
N |
N |
0 |
-6.661 |
1.695 |
-1.624 |
43 |
H041 |
H |
H16 |
N |
N |
N |
0 |
-6.188 |
2.719 |
-0.247 |
44 |
H061 |
H |
H17 |
N |
N |
N |
0 |
-4.52 |
1.967 |
1.346 |
45 |
H071 |
H |
H18 |
N |
N |
N |
0 |
-2.55 |
0.544 |
1.735 |
46 |
H111 |
H |
H19 |
N |
N |
N |
0 |
0.465 |
-0.278 |
-0.996 |
47 |
H161 |
H |
H20 |
N |
N |
N |
0 |
4.024 |
0.611 |
-2.133 |
48 |
H181 |
H |
H21 |
N |
N |
N |
0 |
7.597 |
2.886 |
-1.719 |
49 |
H191 |
H |
H22 |
N |
N |
N |
0 |
7.826 |
2.213 |
0.611 |
50 |
H231 |
H |
H23 |
N |
N |
N |
0 |
3.401 |
-1.356 |
2.134 |
51 |
H252 |
H |
H24 |
N |
N |
N |
0 |
0.355 |
-3.244 |
-0.203 |
52 |
H251 |
H |
H25 |
N |
N |
N |
0 |
0.466 |
-2.532 |
-1.848 |
53 |
H271 |
H |
H26 |
N |
N |
N |
0 |
-3.69 |
-1.919 |
-1.57 |
54 |
H2 |
H |
H27 |
N |
N |
N |
0 |
-9.483 |
1.418 |
0.702 |
H43 : Chemical Bonds
Total Number of Bonds: 57
H43 : Used in PDB Entries
Total Number of PDB Entries: 2
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
H43 |
7dd7 ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1723680595158) |
Bound ligand
|
2 |
1 |
H43 |
7m3g ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1723680595158) |
Bound ligand
|
2 |
1 |
|