![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
6VW : Summary
Code ![](/pdbe/static/images/help.png)
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6VW
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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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(8~{R},9~{S},10~{R},13~{S},14~{S},17~{S})-13-methyl-17-oxidanyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1~{H}-cyclop
enta[a]phenanthren-3-one
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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 H26 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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274.398 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 |
C[C]12CC[CH]3[CH](CCC4=CC(=O)CC[CH]34)[CH]1CC[CH]2O |
SMILES
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OpenEye OEToolkits |
2.0.5 |
CC12CCC3C(C1CCC2O)CCC4=CC(=O)CCC34 |
Canonical SMILES
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CACTVS |
3.385 |
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@@H]2O |
Canonical SMILES
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OpenEye OEToolkits |
2.0.5 |
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=O)CC[C@H]34 |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,13-17,20H,2-9H2,1H3/t13-,14+,15+,16-,17-,18-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | NPAGDVCDWIYMMC-IZPLOLCNSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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46 (20 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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2016-07-06
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Last modified at ![](/pdbe/static/images/help.png)
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2020-06-17
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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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6VW : 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 |
C6 |
C |
C1 |
N |
N |
N |
0 |
3.998 |
1.45 |
-0.4 |
2 |
C2 |
C |
C2 |
N |
N |
N |
0 |
3.653 |
-1.041 |
-0.066 |
3 |
C4 |
C |
C3 |
R |
N |
N |
0 |
1.69 |
0.441 |
-0.484 |
4 |
C5 |
C |
C4 |
N |
N |
N |
0 |
2.533 |
1.604 |
0.007 |
5 |
C1 |
C |
C5 |
N |
N |
N |
0 |
4.493 |
0.137 |
0.175 |
6 |
O1 |
O |
O1 |
N |
N |
N |
0 |
5.529 |
0.065 |
0.802 |
7 |
C3 |
C |
C6 |
N |
N |
N |
0 |
2.366 |
-0.891 |
-0.375 |
8 |
C10 |
C |
C7 |
N |
N |
N |
0 |
1.555 |
-2.144 |
-0.653 |
9 |
C11 |
C |
C8 |
N |
N |
N |
0 |
0.252 |
-2.074 |
0.148 |
10 |
C12 |
C |
C9 |
R |
N |
N |
0 |
-0.48 |
-0.773 |
-0.196 |
11 |
C13 |
C |
C10 |
S |
N |
N |
0 |
0.362 |
0.418 |
0.284 |
12 |
C16 |
C |
C11 |
S |
N |
N |
0 |
-1.814 |
-0.729 |
0.527 |
13 |
C17 |
C |
C12 |
S |
N |
N |
0 |
-2.53 |
0.576 |
0.086 |
14 |
C18 |
C |
C13 |
N |
N |
N |
0 |
-1.773 |
1.732 |
0.711 |
15 |
C19 |
C |
C14 |
N |
N |
N |
0 |
-0.36 |
1.745 |
0.072 |
16 |
C24 |
C |
C15 |
N |
N |
N |
0 |
-2.832 |
-1.797 |
0.109 |
17 |
C25 |
C |
C16 |
N |
N |
N |
0 |
-4.189 |
-1.166 |
0.523 |
18 |
C26 |
C |
C17 |
S |
N |
N |
0 |
-3.965 |
0.367 |
0.56 |
19 |
C27 |
C |
C18 |
N |
N |
N |
0 |
-2.5 |
0.695 |
-1.439 |
20 |
O27 |
O |
O2 |
N |
N |
N |
0 |
-4.878 |
1.022 |
-0.323 |
21 |
H1 |
H |
H1 |
N |
N |
N |
0 |
4.081 |
1.433 |
-1.487 |
22 |
H2 |
H |
H2 |
N |
N |
N |
0 |
4.585 |
2.276 |
0.003 |
23 |
H3 |
H |
H3 |
N |
N |
N |
0 |
4.079 |
-2.031 |
0.007 |
24 |
H5 |
H |
H5 |
N |
N |
N |
0 |
1.467 |
0.621 |
-1.535 |
25 |
H6 |
H |
H6 |
N |
N |
N |
0 |
2.47 |
1.656 |
1.094 |
26 |
H7 |
H |
H7 |
N |
N |
N |
0 |
2.142 |
2.53 |
-0.415 |
27 |
H12 |
H |
H12 |
N |
N |
N |
0 |
0.478 |
-2.095 |
1.214 |
28 |
H9 |
H |
H9 |
N |
N |
N |
0 |
1.327 |
-2.203 |
-1.717 |
29 |
H10 |
H |
H10 |
N |
N |
N |
0 |
2.125 |
-3.023 |
-0.351 |
30 |
H11 |
H |
H11 |
N |
N |
N |
0 |
-0.379 |
-2.925 |
-0.108 |
31 |
H13 |
H |
H13 |
N |
N |
N |
0 |
-0.637 |
-0.708 |
-1.272 |
32 |
H14 |
H |
H14 |
N |
N |
N |
0 |
0.569 |
0.301 |
1.347 |
33 |
H15 |
H |
H15 |
N |
N |
N |
0 |
-1.662 |
-0.751 |
1.606 |
34 |
H16 |
H |
H16 |
N |
N |
N |
0 |
-2.286 |
2.67 |
0.496 |
35 |
H17 |
H |
H17 |
N |
N |
N |
0 |
-1.692 |
1.59 |
1.788 |
36 |
H18 |
H |
H18 |
N |
N |
N |
0 |
0.227 |
2.544 |
0.524 |
37 |
H19 |
H |
H19 |
N |
N |
N |
0 |
-0.455 |
1.937 |
-0.997 |
38 |
H20 |
H |
H20 |
N |
N |
N |
0 |
-2.796 |
-1.963 |
-0.968 |
39 |
H21 |
H |
H21 |
N |
N |
N |
0 |
-2.657 |
-2.728 |
0.647 |
40 |
H22 |
H |
H22 |
N |
N |
N |
0 |
-4.956 |
-1.414 |
-0.211 |
41 |
H23 |
H |
H23 |
N |
N |
N |
0 |
-4.484 |
-1.525 |
1.509 |
42 |
H24 |
H |
H24 |
N |
N |
N |
0 |
-4.085 |
0.742 |
1.576 |
43 |
H25 |
H |
H25 |
N |
N |
N |
0 |
-3.088 |
1.559 |
-1.747 |
44 |
H26 |
H |
H26 |
N |
N |
N |
0 |
-1.469 |
0.818 |
-1.773 |
45 |
H27 |
H |
H27 |
N |
N |
N |
0 |
-2.92 |
-0.208 |
-1.882 |
46 |
H28 |
H |
H28 |
N |
N |
N |
0 |
-5.806 |
0.924 |
-0.072 |
6VW : Chemical Bonds
Total Number of Bonds: 49
6VW : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
6VW |
5kp4 ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1725097085569) |
Bound ligand
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1 |
1 |
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