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71P : Summary
Code ![](/pdbe/static/images/help.png)
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71P
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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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~{N}-[(7~{R})-1,2,3-trimethoxy-10-methylsulfanyl-9-oxidanylidene-6,7-dihydro-5~{H}-benzo[a]heptalen-7-yl]ethanamide
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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 H25 N O5 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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415.503 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
COc1cc2CC[CH](NC(C)=O)C3=CC(=O)C(=CC=C3c2c(OC)c1OC)SC |
SMILES
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OpenEye OEToolkits |
2.0.5 |
CC(=O)NC1CCc2cc(c(c(c2C3=CC=C(C(=O)C=C13)SC)OC)OC)OC |
Canonical SMILES
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CACTVS |
3.385 |
COc1cc2CC[C@@H](NC(C)=O)C3=CC(=O)C(=CC=C3c2c(OC)c1OC)SC |
Canonical SMILES
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OpenEye OEToolkits |
2.0.5 |
CC(=O)N[C@@H]1CCc2cc(c(c(c2C3=CC=C(C(=O)C=C13)SC)OC)OC)OC |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C22H25NO5S/c1-12(24)23-16-8-6-13-10-18(26-2)21(27-3)22(28-4)20(13)14-7-9-19(29-5)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)/t16-/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | CMEGANPVAXDBPL-MRXNPFEDSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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54 (29 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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2016-08-12
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Last modified at ![](/pdbe/static/images/help.png)
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2016-09-16
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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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71P : 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 |
CBA |
C |
C1 |
N |
N |
N |
0 |
0.835 |
1.301 |
-2.57 |
2 |
OAW |
O |
O1 |
N |
N |
N |
0 |
1.165 |
1.961 |
-1.347 |
3 |
CAP |
C |
C2 |
N |
Y |
N |
0 |
1.819 |
1.228 |
-0.407 |
4 |
CAQ |
C |
C3 |
N |
Y |
N |
0 |
1.102 |
0.443 |
0.5 |
5 |
CAR |
C |
C4 |
N |
N |
N |
0 |
-0.389 |
0.402 |
0.424 |
6 |
CAX |
C |
C5 |
N |
N |
N |
0 |
-1.036 |
1.611 |
0.348 |
7 |
CAY |
C |
C6 |
N |
N |
N |
0 |
-2.336 |
1.949 |
0.299 |
8 |
CAZ |
C |
C7 |
N |
N |
N |
0 |
-3.431 |
1.137 |
0.343 |
9 |
SBB |
S |
S1 |
N |
N |
N |
0 |
-5.013 |
1.908 |
0.265 |
10 |
CBC |
C |
C8 |
N |
N |
N |
0 |
-4.511 |
3.643 |
0.145 |
11 |
CAU |
C |
C9 |
N |
N |
N |
0 |
-3.402 |
-0.253 |
0.445 |
12 |
OAV |
O |
O2 |
N |
N |
N |
0 |
-4.491 |
-0.802 |
0.538 |
13 |
CAT |
C |
C10 |
N |
N |
N |
0 |
-2.318 |
-1.081 |
0.454 |
14 |
CAS |
C |
C11 |
N |
N |
N |
0 |
-0.992 |
-0.855 |
0.429 |
15 |
CAH |
C |
C12 |
R |
N |
N |
0 |
-0.101 |
-2.08 |
0.397 |
16 |
NAI |
N |
N1 |
N |
N |
N |
0 |
-0.885 |
-3.227 |
-0.069 |
17 |
CAJ |
C |
C13 |
N |
N |
N |
0 |
-1.032 |
-3.452 |
-1.39 |
18 |
OAK |
O |
O3 |
N |
N |
N |
0 |
-0.515 |
-2.704 |
-2.193 |
19 |
CAL |
C |
C14 |
N |
N |
N |
0 |
-1.838 |
-4.631 |
-1.869 |
20 |
CAG |
C |
C15 |
N |
N |
N |
0 |
0.471 |
-2.396 |
1.764 |
21 |
CAF |
C |
C16 |
N |
N |
N |
0 |
0.987 |
-1.133 |
2.448 |
22 |
CAE |
C |
C17 |
N |
Y |
N |
0 |
1.771 |
-0.306 |
1.462 |
23 |
CAD |
C |
C18 |
N |
Y |
N |
0 |
3.149 |
-0.282 |
1.519 |
24 |
CAC |
C |
C19 |
N |
Y |
N |
0 |
3.868 |
0.497 |
0.62 |
25 |
OAB |
O |
O4 |
N |
N |
N |
0 |
5.226 |
0.514 |
0.677 |
26 |
CAA |
C |
C20 |
N |
N |
N |
0 |
5.843 |
-0.28 |
1.692 |
27 |
CAO |
C |
C21 |
N |
Y |
N |
0 |
3.207 |
1.248 |
-0.345 |
28 |
OAN |
O |
O5 |
N |
N |
N |
0 |
3.917 |
2.012 |
-1.219 |
29 |
CAM |
C |
C22 |
N |
N |
N |
0 |
4.428 |
1.36 |
-2.383 |
30 |
H1 |
H |
H1 |
N |
N |
N |
0 |
1.751 |
1.038 |
-3.1 |
31 |
H2 |
H |
H2 |
N |
N |
N |
0 |
0.268 |
0.396 |
-2.354 |
32 |
H3 |
H |
H3 |
N |
N |
N |
0 |
0.235 |
1.966 |
-3.191 |
33 |
H4 |
H |
H4 |
N |
N |
N |
0 |
-0.368 |
2.458 |
0.323 |
34 |
H5 |
H |
H5 |
N |
N |
N |
0 |
-2.541 |
3.006 |
0.213 |
35 |
H6 |
H |
H6 |
N |
N |
N |
0 |
-3.929 |
3.915 |
1.025 |
36 |
H7 |
H |
H7 |
N |
N |
N |
0 |
-3.905 |
3.785 |
-0.75 |
37 |
H8 |
H |
H8 |
N |
N |
N |
0 |
-5.398 |
4.275 |
0.086 |
38 |
H9 |
H |
H9 |
N |
N |
N |
0 |
-2.576 |
-2.129 |
0.488 |
39 |
H10 |
H |
H10 |
N |
N |
N |
0 |
0.719 |
-1.905 |
-0.299 |
40 |
H11 |
H |
H11 |
N |
N |
N |
0 |
-1.298 |
-3.825 |
0.573 |
41 |
H12 |
H |
H12 |
N |
N |
N |
0 |
-2.861 |
-4.546 |
-1.501 |
42 |
H13 |
H |
H13 |
N |
N |
N |
0 |
-1.844 |
-4.649 |
-2.958 |
43 |
H14 |
H |
H14 |
N |
N |
N |
0 |
-1.392 |
-5.552 |
-1.493 |
44 |
H15 |
H |
H15 |
N |
N |
N |
0 |
-0.306 |
-2.846 |
2.382 |
45 |
H16 |
H |
H16 |
N |
N |
N |
0 |
1.294 |
-3.103 |
1.652 |
46 |
H17 |
H |
H17 |
N |
N |
N |
0 |
0.143 |
-0.552 |
2.819 |
47 |
H18 |
H |
H18 |
N |
N |
N |
0 |
1.631 |
-1.41 |
3.282 |
48 |
H19 |
H |
H19 |
N |
N |
N |
0 |
3.669 |
-0.869 |
2.261 |
49 |
H20 |
H |
H20 |
N |
N |
N |
0 |
5.505 |
0.056 |
2.672 |
50 |
H21 |
H |
H21 |
N |
N |
N |
0 |
5.57 |
-1.326 |
1.552 |
51 |
H22 |
H |
H22 |
N |
N |
N |
0 |
6.926 |
-0.176 |
1.627 |
52 |
H23 |
H |
H23 |
N |
N |
N |
0 |
5.178 |
0.625 |
-2.089 |
53 |
H24 |
H |
H24 |
N |
N |
N |
0 |
3.614 |
0.858 |
-2.906 |
54 |
H25 |
H |
H25 |
N |
N |
N |
0 |
4.883 |
2.098 |
-3.043 |
71P : Chemical Bonds
Total Number of Bonds: 56
71P : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
71P |
5lp6 ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1723964755532) |
Bound ligand
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1 |
1 |
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