![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
2VW : Summary
Code ![](/pdbe/static/images/help.png)
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2VW
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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-{1-[(1R)-3-(dimethylamino)-1-phenylpropyl]-1H-pyrazol-4-yl}-6-(1H-pyrazol-4-yl)-1H-indazole-3-carboxamide
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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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C25 H26 N8 O
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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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454.527 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 |
O=C(Nc1cn(nc1)C(c2ccccc2)CCN(C)C)c5nnc4cc(c3cnnc3)ccc45 |
SMILES
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CACTVS |
3.385 |
CN(C)CC[CH](n1cc(NC(=O)c2n[nH]c3cc(ccc23)c4c[nH]nc4)cn1)c5ccccc5 |
SMILES
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OpenEye OEToolkits |
1.7.6 |
CN(C)CCC(c1ccccc1)n2cc(cn2)NC(=O)c3c4ccc(cc4[nH]n3)c5c[nH]nc5 |
Canonical SMILES
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CACTVS |
3.385 |
CN(C)CC[C@@H](n1cc(NC(=O)c2n[nH]c3cc(ccc23)c4c[nH]nc4)cn1)c5ccccc5 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
CN(C)CC[C@H](c1ccccc1)n2cc(cn2)NC(=O)c3c4ccc(cc4[nH]n3)c5c[nH]nc5 |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C25H26N8O/c1-32(2)11-10-23(17-6-4-3-5-7-17)33-16-20(15-28-33)29-25(34)24-21-9-8-18(12-22(21)30-31-24)19-13-26-27-14-19/h3-9,12-16,23H,10-11H2,1-2H3,(H,26,27)(H,29,34)(H,30,31)/t23-/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | NCXHAHGMYXETMO-HSZRJFAPSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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60 (34 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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2014-02-27
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Last modified at ![](/pdbe/static/images/help.png)
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2014-05-30
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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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2VW : Atoms of Molecule
Total Number of Atoms: 60
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 |
8.837 |
-2.499 |
1.052 |
2 |
N2 |
N |
N2 |
N |
N |
N |
0 |
7.402 |
-2.248 |
1.24 |
3 |
C3 |
C |
C3 |
N |
N |
N |
0 |
7.142 |
-1.63 |
2.547 |
4 |
C4 |
C |
C4 |
N |
N |
N |
0 |
6.865 |
-1.42 |
0.151 |
5 |
C5 |
C |
C5 |
N |
N |
N |
0 |
5.338 |
-1.387 |
0.241 |
6 |
C6 |
C |
C6 |
R |
N |
N |
0 |
4.779 |
-0.526 |
-0.893 |
7 |
C8 |
C |
C8 |
N |
Y |
N |
0 |
5.221 |
0.903 |
-0.704 |
8 |
C9 |
C |
C9 |
N |
Y |
N |
0 |
5.03 |
1.529 |
0.514 |
9 |
C10 |
C |
C10 |
N |
Y |
N |
0 |
5.435 |
2.839 |
0.688 |
10 |
C11 |
C |
C11 |
N |
Y |
N |
0 |
6.031 |
3.523 |
-0.356 |
11 |
C12 |
C |
C12 |
N |
Y |
N |
0 |
6.222 |
2.897 |
-1.573 |
12 |
C13 |
C |
C13 |
N |
Y |
N |
0 |
5.822 |
1.584 |
-1.745 |
13 |
N14 |
N |
N14 |
N |
Y |
N |
0 |
3.316 |
-0.59 |
-0.88 |
14 |
C15 |
C |
C15 |
N |
Y |
N |
0 |
2.489 |
0.172 |
-0.118 |
15 |
C16 |
C |
C16 |
N |
Y |
N |
0 |
1.214 |
-0.197 |
-0.402 |
16 |
C17 |
C |
C17 |
N |
Y |
N |
0 |
1.266 |
-1.215 |
-1.366 |
17 |
N18 |
N |
N18 |
N |
Y |
N |
0 |
2.521 |
-1.445 |
-1.655 |
18 |
N19 |
N |
N19 |
N |
N |
N |
0 |
0.047 |
0.345 |
0.168 |
19 |
C20 |
C |
C20 |
N |
N |
N |
0 |
-1.163 |
-0.116 |
-0.205 |
20 |
O21 |
O |
O21 |
N |
N |
N |
0 |
-1.246 |
-1.001 |
-1.036 |
21 |
C22 |
C |
C22 |
N |
Y |
N |
0 |
-2.384 |
0.451 |
0.392 |
22 |
C23 |
C |
C23 |
N |
Y |
N |
0 |
-3.77 |
0.064 |
0.097 |
23 |
C24 |
C |
C24 |
N |
Y |
N |
0 |
-4.382 |
-0.862 |
-0.744 |
24 |
C25 |
C |
C25 |
N |
Y |
N |
0 |
-5.743 |
-0.961 |
-0.769 |
25 |
C26 |
C |
C26 |
N |
Y |
N |
0 |
-6.528 |
-0.139 |
0.047 |
26 |
C27 |
C |
C27 |
N |
Y |
N |
0 |
-5.934 |
0.789 |
0.891 |
27 |
C28 |
C |
C28 |
N |
Y |
N |
0 |
-4.549 |
0.898 |
0.924 |
28 |
N29 |
N |
N29 |
N |
Y |
N |
0 |
-3.662 |
1.681 |
1.617 |
29 |
N31 |
N |
N31 |
N |
Y |
N |
0 |
-2.45 |
1.401 |
1.3 |
30 |
C32 |
C |
C32 |
N |
Y |
N |
0 |
-8.007 |
-0.259 |
0.009 |
31 |
C33 |
C |
C33 |
N |
Y |
N |
0 |
-8.726 |
-1.12 |
-0.767 |
32 |
N34 |
N |
N34 |
N |
Y |
N |
0 |
-10.033 |
-0.912 |
-0.505 |
33 |
N36 |
N |
N36 |
N |
Y |
N |
0 |
-10.13 |
0.101 |
0.456 |
34 |
C37 |
C |
C37 |
N |
Y |
N |
0 |
-8.923 |
0.492 |
0.771 |
35 |
H1 |
H |
H1 |
N |
N |
N |
0 |
9.209 |
-3.113 |
1.872 |
36 |
H2 |
H |
H2 |
N |
N |
N |
0 |
8.995 |
-3.019 |
0.108 |
37 |
H3 |
H |
H3 |
N |
N |
N |
0 |
9.373 |
-1.549 |
1.038 |
38 |
H5 |
H |
H5 |
N |
N |
N |
0 |
7.674 |
-0.681 |
2.613 |
39 |
H6 |
H |
H6 |
N |
N |
N |
0 |
6.072 |
-1.455 |
2.66 |
40 |
H7 |
H |
H7 |
N |
N |
N |
0 |
7.487 |
-2.296 |
3.338 |
41 |
H8 |
H |
H8 |
N |
N |
N |
0 |
7.256 |
-0.407 |
0.238 |
42 |
H9 |
H |
H9 |
N |
N |
N |
0 |
7.164 |
-1.844 |
-0.808 |
43 |
H10 |
H |
H10 |
N |
N |
N |
0 |
4.947 |
-2.401 |
0.154 |
44 |
H11 |
H |
H11 |
N |
N |
N |
0 |
5.04 |
-0.964 |
1.2 |
45 |
H12 |
H |
H12 |
N |
N |
N |
0 |
5.151 |
-0.897 |
-1.849 |
46 |
H13 |
H |
H13 |
N |
N |
N |
0 |
4.564 |
0.995 |
1.329 |
47 |
H14 |
H |
H14 |
N |
N |
N |
0 |
5.286 |
3.329 |
1.639 |
48 |
H15 |
H |
H15 |
N |
N |
N |
0 |
6.347 |
4.547 |
-0.22 |
49 |
H16 |
H |
H16 |
N |
N |
N |
0 |
6.687 |
3.431 |
-2.388 |
50 |
H17 |
H |
H17 |
N |
N |
N |
0 |
5.971 |
1.095 |
-2.696 |
51 |
H18 |
H |
H18 |
N |
N |
N |
0 |
2.791 |
0.934 |
0.585 |
52 |
H19 |
H |
H19 |
N |
N |
N |
0 |
0.415 |
-1.72 |
-1.799 |
53 |
H20 |
H |
H20 |
N |
N |
N |
0 |
0.114 |
1.05 |
0.831 |
54 |
H21 |
H |
H21 |
N |
N |
N |
0 |
-3.781 |
-1.499 |
-1.377 |
55 |
H22 |
H |
H22 |
N |
N |
N |
0 |
-6.217 |
-1.679 |
-1.421 |
56 |
H23 |
H |
H23 |
N |
N |
N |
0 |
-6.544 |
1.422 |
1.519 |
57 |
H24 |
H |
H24 |
N |
N |
N |
0 |
-3.917 |
2.353 |
2.268 |
58 |
H25 |
H |
H25 |
N |
N |
N |
0 |
-8.323 |
-1.838 |
-1.466 |
59 |
H26 |
H |
H26 |
N |
N |
N |
0 |
-10.776 |
-1.383 |
-0.912 |
60 |
H27 |
H |
H27 |
N |
N |
N |
0 |
-8.672 |
1.261 |
1.487 |
2VW : Chemical Bonds
Total Number of Bonds: 64
2VW : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
2VW |
4ppc ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1725189492028) |
Bound ligand
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2 |
1 |
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