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1PV : Summary
Code ![](/pdbe/static/images/help.png)
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1PV
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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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[4-({[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl](methylsulfonyl)amino}methyl)-2-fluorophenyl]boronic acid
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Synonyms ![](/pdbe/static/images/help.png)
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GSK5852
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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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C27 H25 B F2 N2 O6 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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554.37 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 |
Fc1c(B(O)O)ccc(c1)CN(c4c(cc2c(oc(c2C(=O)NC)c3ccc(F)cc3)c4)C5CC5)S(=O)(=O)C |
SMILES
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CACTVS |
3.370 |
CNC(=O)c1c(oc2cc(N(Cc3ccc(B(O)O)c(F)c3)[S](C)(=O)=O)c(cc12)C4CC4)c5ccc(F)cc5 |
SMILES
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OpenEye OEToolkits |
1.7.6 |
B(c1ccc(cc1F)CN(c2cc3c(cc2C4CC4)c(c(o3)c5ccc(cc5)F)C(=O)NC)S(=O)(=O)C)(O)O |
Canonical SMILES
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CACTVS |
3.370 |
CNC(=O)c1c(oc2cc(N(Cc3ccc(B(O)O)c(F)c3)[S](C)(=O)=O)c(cc12)C4CC4)c5ccc(F)cc5 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
B(c1ccc(cc1F)CN(c2cc3c(cc2C4CC4)c(c(o3)c5ccc(cc5)F)C(=O)NC)S(=O)(=O)C)(O)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C27H25BF2N2O6S/c1-31-27(33)25-20-12-19(16-4-5-16)23(13-24(20)38-26(25)17-6-8-18(29)9-7-17)32(39(2,36)37)14-15-3-10-21(28(34)35)22(30)11-15/h3,6-13,16,34-35H,4-5,14H2,1-2H3,(H,31,33) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | GDSKPIAEYNJODX-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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64 (39 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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2013-04-23
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Last modified at ![](/pdbe/static/images/help.png)
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2021-03-01
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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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1PV : Atoms of Molecule
Total Number of Atoms: 64
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
C1 |
C |
C1 |
N |
N |
N |
0 |
4.498 |
3.179 |
-2.802 |
2 |
C3 |
C |
C3 |
N |
N |
N |
0 |
3.575 |
1.935 |
-0.921 |
3 |
C5 |
C |
C5 |
N |
Y |
N |
0 |
3.078 |
0.694 |
-0.317 |
4 |
C6 |
C |
C6 |
N |
Y |
N |
0 |
3.813 |
-0.256 |
0.372 |
5 |
C8 |
C |
C8 |
N |
Y |
N |
0 |
1.724 |
-1.021 |
0.385 |
6 |
C9 |
C |
C9 |
N |
Y |
N |
0 |
0.548 |
-1.74 |
0.555 |
7 |
C13 |
C |
C13 |
N |
Y |
N |
0 |
-3.515 |
-0.64 |
1.329 |
8 |
C15 |
C |
C15 |
N |
Y |
N |
0 |
-3.909 |
1.707 |
1.604 |
9 |
C16 |
C |
C16 |
N |
Y |
N |
0 |
-5.197 |
1.549 |
1.094 |
10 |
O19 |
O |
O19 |
N |
N |
N |
0 |
-5.701 |
4.076 |
1.361 |
11 |
C20 |
C |
C20 |
N |
Y |
N |
0 |
-5.638 |
0.281 |
0.707 |
12 |
C22 |
C |
C22 |
N |
Y |
N |
0 |
-4.791 |
-0.806 |
0.822 |
13 |
C24 |
C |
C24 |
N |
N |
N |
0 |
-1.578 |
-4.597 |
-0.564 |
14 |
C27 |
C |
C27 |
N |
Y |
N |
0 |
-0.672 |
-0.039 |
-0.644 |
15 |
C28 |
C |
C28 |
N |
Y |
N |
0 |
0.488 |
0.683 |
-0.823 |
16 |
C29 |
C |
C29 |
N |
Y |
N |
0 |
1.688 |
0.198 |
-0.311 |
17 |
C30 |
C |
C30 |
N |
N |
N |
0 |
-1.974 |
0.48 |
-1.2 |
18 |
C31 |
C |
C31 |
N |
N |
N |
0 |
-2.056 |
0.708 |
-2.71 |
19 |
C32 |
C |
C32 |
N |
N |
N |
0 |
-1.986 |
1.904 |
-1.757 |
20 |
C33 |
C |
C33 |
N |
Y |
N |
0 |
5.263 |
-0.19 |
0.632 |
21 |
C34 |
C |
C34 |
N |
Y |
N |
0 |
5.897 |
-1.213 |
1.342 |
22 |
C35 |
C |
C35 |
N |
Y |
N |
0 |
7.252 |
-1.146 |
1.581 |
23 |
C36 |
C |
C36 |
N |
Y |
N |
0 |
7.988 |
-0.065 |
1.119 |
24 |
F37 |
F |
F37 |
N |
N |
N |
0 |
9.316 |
-0.004 |
1.356 |
25 |
C38 |
C |
C38 |
N |
Y |
N |
0 |
7.365 |
0.953 |
0.413 |
26 |
C39 |
C |
C39 |
N |
Y |
N |
0 |
6.011 |
0.894 |
0.162 |
27 |
O7 |
O |
O7 |
N |
Y |
N |
0 |
2.998 |
-1.247 |
0.769 |
28 |
O4 |
O |
O4 |
N |
N |
N |
0 |
3.603 |
2.961 |
-0.267 |
29 |
N2 |
N |
N2 |
N |
N |
N |
0 |
4.002 |
1.939 |
-2.199 |
30 |
C10 |
C |
C10 |
N |
Y |
N |
0 |
-0.642 |
-1.252 |
0.039 |
31 |
N11 |
N |
N11 |
N |
N |
N |
0 |
-1.823 |
-1.978 |
0.216 |
32 |
S23 |
S |
S23 |
N |
N |
N |
0 |
-2.349 |
-3.006 |
-0.97 |
33 |
O25 |
O |
O25 |
N |
N |
N |
0 |
-1.794 |
-2.474 |
-2.166 |
34 |
O26 |
O |
O26 |
N |
N |
N |
0 |
-3.755 |
-3.071 |
-0.781 |
35 |
C12 |
C |
C12 |
N |
N |
N |
0 |
-2.596 |
-1.829 |
1.452 |
36 |
F21 |
F |
F21 |
N |
N |
N |
0 |
-6.885 |
0.119 |
0.212 |
37 |
B17 |
B |
B17 |
N |
N |
N |
0 |
-6.15 |
2.789 |
0.961 |
38 |
O18 |
O |
O18 |
N |
N |
N |
0 |
-7.461 |
2.625 |
0.442 |
39 |
C14 |
C |
C14 |
N |
Y |
N |
0 |
-3.076 |
0.614 |
1.718 |
40 |
H1 |
H |
H1 |
N |
N |
N |
0 |
4.796 |
2.987 |
-3.833 |
41 |
H2 |
H |
H2 |
N |
N |
N |
0 |
3.711 |
3.932 |
-2.785 |
42 |
H3 |
H |
H3 |
N |
N |
N |
0 |
5.358 |
3.539 |
-2.237 |
43 |
H4 |
H |
H4 |
N |
N |
N |
0 |
0.561 |
-2.679 |
1.088 |
44 |
H5 |
H |
H5 |
N |
N |
N |
0 |
-3.562 |
2.684 |
1.905 |
45 |
H6 |
H |
H6 |
N |
N |
N |
0 |
-6.357 |
4.776 |
1.242 |
46 |
H7 |
H |
H7 |
N |
N |
N |
0 |
-5.126 |
-1.786 |
0.516 |
47 |
H8 |
H |
H8 |
N |
N |
N |
0 |
-1.783 |
-4.845 |
0.477 |
48 |
H9 |
H |
H9 |
N |
N |
N |
0 |
-1.987 |
-5.374 |
-1.21 |
49 |
H10 |
H |
H10 |
N |
N |
N |
0 |
-0.501 |
-4.529 |
-0.716 |
50 |
H11 |
H |
H11 |
N |
N |
N |
0 |
0.466 |
1.62 |
-1.358 |
51 |
H12 |
H |
H12 |
N |
N |
N |
0 |
-2.874 |
0.129 |
-0.694 |
52 |
H13 |
H |
H13 |
N |
N |
N |
0 |
-1.169 |
0.484 |
-3.302 |
53 |
H14 |
H |
H14 |
N |
N |
N |
0 |
-3.01 |
0.508 |
-3.198 |
54 |
H15 |
H |
H15 |
N |
N |
N |
0 |
-2.894 |
2.491 |
-1.619 |
55 |
H16 |
H |
H16 |
N |
N |
N |
0 |
-1.053 |
2.467 |
-1.723 |
56 |
H17 |
H |
H17 |
N |
N |
N |
0 |
5.325 |
-2.055 |
1.703 |
57 |
H18 |
H |
H18 |
N |
N |
N |
0 |
7.743 |
-1.936 |
2.13 |
58 |
H19 |
H |
H19 |
N |
N |
N |
0 |
7.943 |
1.793 |
0.056 |
59 |
H20 |
H |
H20 |
N |
N |
N |
0 |
5.527 |
1.688 |
-0.387 |
60 |
H21 |
H |
H21 |
N |
N |
N |
0 |
3.98 |
1.121 |
-2.72 |
61 |
H22 |
H |
H22 |
N |
N |
N |
0 |
-1.916 |
-1.677 |
2.29 |
62 |
H23 |
H |
H23 |
N |
N |
N |
0 |
-3.187 |
-2.729 |
1.621 |
63 |
H24 |
H |
H24 |
N |
N |
N |
0 |
-7.973 |
3.445 |
0.398 |
64 |
H25 |
H |
H25 |
N |
N |
N |
0 |
-2.078 |
0.736 |
2.113 |
1PV : Chemical Bonds
Total Number of Bonds: 68
1PV : Used in PDB Entries
Total Number of PDB Entries: 4
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
1PV |
4kai ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1721197598427) |
Bound ligand
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4 |
1 |
1PV |
4ke5 ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1721197598427) |
Bound ligand
|
4 |
1 |
1PV |
4khm ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1721197598427) |
Bound ligand
|
2 |
1 |
1PV |
4khr ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1721197598427) |
Bound ligand
|
1 |
1 |
|