![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
3V6 : Summary
Code ![](/pdbe/static/images/help.png)
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3V6
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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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Bactobolin A
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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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C15 H22 Cl2 N2 O5
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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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381.252 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 |
ClC(Cl)C2(OC(=O)C1=C(O)CC(C(O)C1C2NC(=O)C(N)C)C)C |
SMILES
|
CACTVS |
3.385 |
C[CH](N)C(=O)N[CH]1[CH]2[CH](O)[CH](C)CC(=C2C(=O)O[C]1(C)C(Cl)Cl)O |
SMILES
|
OpenEye OEToolkits |
1.9.2 |
CC1CC(=C2C(C1O)C(C(OC2=O)(C)C(Cl)Cl)NC(=O)C(C)N)O |
Canonical SMILES
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CACTVS |
3.385 |
C[C@H](N)C(=O)N[C@@H]1[C@@H]2[C@@H](O)[C@H](C)CC(=C2C(=O)O[C@]1(C)C(Cl)Cl)O |
Canonical SMILES
|
OpenEye OEToolkits |
1.9.2 |
C[C@@H]1CC(=C2[C@@H]([C@H]1O)[C@H]([C@@](OC2=O)(C)C(Cl)Cl)NC(=O)[C@H](C)N)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C15H22Cl2N2O5/c1-5-4-7(20)8-9(10(5)21)11(19-12(22)6(2)18)15(3,14(16)17)24-13(8)23/h5-6,9-11,14,20-21H,4,18H2,1-3H3,(H,19,22)/t5-,6+,9+,10+,11-,15+/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | RREHSYIRMHYJHY-RQGKCFPDSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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46 (24 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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2014-11-11
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Last modified at ![](/pdbe/static/images/help.png)
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2015-01-16
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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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3V6 : 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 |
CLI |
CL |
CL1 |
N |
N |
N |
0 |
-3.624 |
-1.504 |
-0.459 |
2 |
CAT |
C |
C1 |
N |
N |
N |
0 |
-2.223 |
-0.381 |
-0.299 |
3 |
CLJ |
CL |
CL2 |
N |
N |
N |
0 |
-2.825 |
1.31 |
-0.124 |
4 |
CAX |
C |
C2 |
S |
N |
N |
0 |
-1.403 |
-0.761 |
0.936 |
5 |
CAC |
C |
C3 |
N |
N |
N |
0 |
-2.254 |
-0.514 |
2.184 |
6 |
OAM |
O |
O1 |
N |
N |
N |
0 |
-1.086 |
-2.144 |
0.865 |
7 |
CAO |
C |
C4 |
N |
N |
N |
0 |
-0.144 |
-2.513 |
-0.041 |
8 |
OAE |
O |
O2 |
N |
N |
N |
0 |
-0.322 |
-3.414 |
-0.839 |
9 |
CAQ |
C |
C5 |
N |
N |
N |
0 |
1.073 |
-1.764 |
0.012 |
10 |
CAN |
C |
C6 |
N |
N |
N |
0 |
2.078 |
-2.064 |
-0.805 |
11 |
OAG |
O |
O3 |
N |
N |
N |
0 |
1.909 |
-3.08 |
-1.675 |
12 |
CAK |
C |
C7 |
N |
N |
N |
0 |
3.39 |
-1.335 |
-0.812 |
13 |
CAS |
C |
C8 |
R |
N |
N |
0 |
3.559 |
-0.558 |
0.496 |
14 |
CAB |
C |
C9 |
N |
N |
N |
0 |
4.777 |
0.362 |
0.394 |
15 |
CAU |
C |
C10 |
S |
N |
N |
0 |
2.297 |
0.28 |
0.728 |
16 |
OAH |
O |
O4 |
N |
N |
N |
0 |
2.506 |
1.163 |
1.832 |
17 |
CAW |
C |
C11 |
R |
N |
N |
0 |
1.128 |
-0.659 |
1.036 |
18 |
CAV |
C |
C12 |
R |
N |
N |
0 |
-0.175 |
0.131 |
0.999 |
19 |
NAL |
N |
N1 |
N |
N |
N |
0 |
-0.164 |
1.005 |
-0.177 |
20 |
C |
C |
C13 |
N |
N |
N |
0 |
-0.089 |
2.342 |
-0.022 |
21 |
O |
O |
O5 |
N |
N |
N |
0 |
0.06 |
2.816 |
1.085 |
22 |
CA |
C |
C14 |
S |
N |
N |
0 |
-0.19 |
3.246 |
-1.222 |
23 |
CB |
C |
C15 |
N |
N |
N |
0 |
0.941 |
2.923 |
-2.201 |
24 |
N |
N |
N2 |
N |
N |
N |
0 |
-0.079 |
4.646 |
-0.791 |
25 |
H1 |
H |
H1 |
N |
N |
N |
0 |
-1.596 |
-0.453 |
-1.188 |
26 |
H2 |
H |
H2 |
N |
N |
N |
0 |
-3.155 |
-1.125 |
2.135 |
27 |
H3 |
H |
H3 |
N |
N |
N |
0 |
-1.681 |
-0.781 |
3.072 |
28 |
H4 |
H |
H4 |
N |
N |
N |
0 |
-2.531 |
0.539 |
2.233 |
29 |
H5 |
H |
H5 |
N |
N |
N |
0 |
2.651 |
-3.283 |
-2.262 |
30 |
H6 |
H |
H6 |
N |
N |
N |
0 |
4.203 |
-2.053 |
-0.915 |
31 |
H7 |
H |
H7 |
N |
N |
N |
0 |
3.414 |
-0.64 |
-1.652 |
32 |
H8 |
H |
H8 |
N |
N |
N |
0 |
3.695 |
-1.257 |
1.321 |
33 |
H9 |
H |
H9 |
N |
N |
N |
0 |
4.634 |
1.064 |
-0.427 |
34 |
H10 |
H |
H10 |
N |
N |
N |
0 |
4.894 |
0.914 |
1.327 |
35 |
H11 |
H |
H11 |
N |
N |
N |
0 |
5.669 |
-0.235 |
0.21 |
36 |
H12 |
H |
H12 |
N |
N |
N |
0 |
2.075 |
0.861 |
-0.167 |
37 |
H13 |
H |
H13 |
N |
N |
N |
0 |
3.239 |
1.781 |
1.709 |
38 |
H14 |
H |
H14 |
N |
N |
N |
0 |
1.261 |
-1.09 |
2.028 |
39 |
H15 |
H |
H15 |
N |
N |
N |
0 |
-0.235 |
0.749 |
1.894 |
40 |
H16 |
H |
H16 |
N |
N |
N |
0 |
-0.212 |
0.622 |
-1.066 |
41 |
H17 |
H |
H17 |
N |
N |
N |
0 |
-1.151 |
3.092 |
-1.714 |
42 |
H18 |
H |
H18 |
N |
N |
N |
0 |
0.859 |
1.885 |
-2.521 |
43 |
H19 |
H |
H19 |
N |
N |
N |
0 |
0.868 |
3.578 |
-3.069 |
44 |
H20 |
H |
H20 |
N |
N |
N |
0 |
1.902 |
3.077 |
-1.71 |
45 |
H21 |
H |
H21 |
N |
N |
N |
0 |
0.775 |
4.8 |
-0.276 |
46 |
H22 |
H |
H22 |
N |
N |
N |
0 |
-0.144 |
5.273 |
-1.579 |
3V6 : Chemical Bonds
Total Number of Bonds: 47
3V6 : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
3V6 |
4wt8 ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1724167386357) |
Bound ligand
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2 |
1 |
|