Chemical Components in the PDB

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2VW : Summary

Code

2VW

One-letter code

X

Molecule name

N-{1-[(1R)-3-(dimethylamino)-1-phenylpropyl]-1H-pyrazol-4-yl}-6-(1H-pyrazol-4-yl)-1H-indazole-3-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{1-[(1R)-3-(dimethylamino)-1-phenylpropyl]-1H-pyrazol-4-yl}-6-(1H-pyrazol-4-yl)-1H-indazole-3-carboxamide
OpenEye OEToolkits 1.7.6 N-[1-[(1R)-3-(dimethylamino)-1-phenyl-propyl]pyrazol-4-yl]-6-(1H-pyrazol-4-yl)-1H-indazole-3-carboxamide

Formula

C25 H26 N8 O

Formal charge

0

Molecular weight

454.527 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(Nc1cn(nc1)C(c2ccccc2)CCN(C)C)c5nnc4cc(c3cnnc3)ccc45
SMILES CACTVS 3.385 CN(C)CC[CH](n1cc(NC(=O)c2n[nH]c3cc(ccc23)c4c[nH]nc4)cn1)c5ccccc5
SMILES OpenEye OEToolkits 1.7.6 CN(C)CCC(c1ccccc1)n2cc(cn2)NC(=O)c3c4ccc(cc4[nH]n3)c5c[nH]nc5
Canonical SMILES CACTVS 3.385 CN(C)CC[C@@H](n1cc(NC(=O)c2n[nH]c3cc(ccc23)c4c[nH]nc4)cn1)c5ccccc5
Canonical SMILES OpenEye OEToolkits 1.7.6 CN(C)CC[C@H](c1ccccc1)n2cc(cn2)NC(=O)c3c4ccc(cc4[nH]n3)c5c[nH]nc5

IUPAC InChI

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

NCXHAHGMYXETMO-HSZRJFAPSA-N
2VW

wwPDB Information

Atom count

60 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-02-27

Last modified at

2014-05-30

Status

Released

Obsoleted

Not Assigned



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 H5 H H5 N N N 0 7.674 -0.681 2.613
36 H1 H H1 N N N 0 9.209 -3.113 1.872
37 H2 H H2 N N N 0 8.995 -3.019 0.108
38 H3 H H3 N N N 0 9.373 -1.549 1.038
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
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 N29 N31 N N sing 1.28 N Y
2 N29 C28 N C sing 1.37 N Y
3 N31 C22 N C doub 1.32 N Y
4 C27 C28 C C doub 1.39 N Y
5 C27 C26 C C sing 1.39 N Y
6 C28 C23 C C sing 1.41 N Y
7 C37 N36 C N doub 1.31 N Y
8 C37 C32 C C sing 1.41 N Y
9 N36 N34 N N sing 1.4 N Y
10 C22 C23 C C sing 1.47 N Y
11 C22 C20 C C sing 1.47 N N
12 C32 C26 C C sing 1.48 N N
13 C32 C33 C C doub 1.36 N Y
14 C26 C25 C C doub 1.4 N Y
15 C23 C24 C C doub 1.39 N Y
16 N19 C20 N C sing 1.35 N N
17 N19 C16 N C sing 1.41 N N
18 N34 C33 N C sing 1.35 N Y
19 C17 C16 C C sing 1.4 N Y
20 C17 N18 C N doub 1.31 N Y
21 C20 O21 C O doub 1.22 N N
22 C25 C24 C C sing 1.36 N Y
23 C16 C15 C C doub 1.36 N Y
24 N18 N14 N N sing 1.4 N Y
25 C15 N14 C N sing 1.36 N Y
26 N14 C6 N C sing 1.46 N N
27 C13 C12 C C doub 1.38 N Y
28 C13 C8 C C sing 1.38 N Y
29 C12 C11 C C sing 1.38 N Y
30 C6 C5 C C sing 1.53 N N
31 C6 C8 C C sing 1.51 N N
32 C5 C4 C C sing 1.53 N N
33 C8 C9 C C doub 1.38 N Y
34 C11 C10 C C doub 1.38 N Y
35 C4 N2 C N sing 1.47 N N
36 C9 C10 C C sing 1.38 N Y
37 C1 N2 C N sing 1.47 N N
38 N2 C3 N C sing 1.47 N N
39 C1 H1 C H sing 1.09 N N
40 C1 H2 C H sing 1.09 N N
41 C1 H3 C H sing 1.09 N N
42 C3 H5 C H sing 1.09 N N
43 C3 H6 C H sing 1.09 N N
44 C3 H7 C H sing 1.09 N N
45 C4 H8 C H sing 1.09 N N
46 C4 H9 C H sing 1.09 N N
47 C5 H10 C H sing 1.09 N N
48 C5 H11 C H sing 1.09 N N
49 C6 H12 C H sing 1.09 N N
50 C9 H13 C H sing 1.08 N N
51 C10 H14 C H sing 1.08 N N
52 C11 H15 C H sing 1.08 N N
53 C12 H16 C H sing 1.08 N N
54 C13 H17 C H sing 1.08 N N
55 C15 H18 C H sing 1.08 N N
56 C17 H19 C H sing 1.08 N N
57 N19 H20 N H sing 0.97 N N
58 C24 H21 C H sing 1.08 N N
59 C25 H22 C H sing 1.08 N N
60 C27 H23 C H sing 1.08 N N
61 N29 H24 N H sing 0.97 N N
62 C33 H25 C H sing 1.08 N N
63 N34 H26 N H sing 0.97 N N
64 C37 H27 C H sing 1.08 N N



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 Bound ligand 2 1