Chemical Components in the PDB

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831 : Summary

Code

831

One-letter code

X

Molecule name

N-[3-(3-{4-[(dimethylamino)methyl]phenyl}pyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-3-(trifluoromethyl)benzamide

Systematic names

ProgramVersionName
ACDLabs 11.02 N-[3-(3-{4-[(dimethylamino)methyl]phenyl}pyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-3-(trifluoromethyl)benzamide
OpenEye OEToolkits 1.6.1 N-[3-[3-[4-(dimethylaminomethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide

Formula

C29 H24 F3 N5 O

Formal charge

0

Molecular weight

515.529 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 11.02 FC(F)(F)c1cccc(c1)C(=O)Nc5cccc(c2ccnc3c(cnn23)c4ccc(cc4)CN(C)C)c5
SMILES CACTVS 3.352 CN(C)Cc1ccc(cc1)c2cnn3c(ccnc23)c4cccc(NC(=O)c5cccc(c5)C(F)(F)F)c4
SMILES OpenEye OEToolkits 1.7.0 CN(C)Cc1ccc(cc1)c2cnn3c2nccc3c4cccc(c4)NC(=O)c5cccc(c5)C(F)(F)F
Canonical SMILES CACTVS 3.352 CN(C)Cc1ccc(cc1)c2cnn3c(ccnc23)c4cccc(NC(=O)c5cccc(c5)C(F)(F)F)c4
Canonical SMILES OpenEye OEToolkits 1.7.0 CN(C)Cc1ccc(cc1)c2cnn3c2nccc3c4cccc(c4)NC(=O)c5cccc(c5)C(F)(F)F

IUPAC InChI

InChI=1S/C29H24F3N5O/c1-36(2)18-19-9-11-20(12-10-19)25-17-34-37-26(13-14-33-27(25)37)21-5-4-8-24(16-21)35-28(38)22-6-3-7-23(15-22)29(30,31)32/h3-17H,18H2,1-2H3,(H,35,38)

IUPAC InChI key

AIWJVLQNYNCDSL-UHFFFAOYSA-N
831

wwPDB Information

Atom count

62 (38 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-08-04

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned



831 : Atoms of Molecule

Total Number of Atoms: 62
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 9.872 -0.521 -0.42
2 F1 F F1 N N N 0 -6.669 -3.543 1.355
3 N1 N N1 N N N 0 9.47 -1.923 -0.594
4 O1 O O1 N N N 0 -3.219 0.161 0.123
5 C2 C C2 N N N 0 10.642 -2.784 -0.802
6 F2 F F2 N N N 0 -6.523 -3.731 -0.917
7 N2 N N2 N Y N 0 1.912 1.541 1.457
8 C3 C C3 N N N 0 8.672 -2.387 0.549
9 F3 F F3 N N N 0 -8.554 -3.393 0.072
10 N3 N N3 N Y N 0 1.786 1.47 0.065
11 C4 C C4 N Y N 0 7.363 -1.641 0.584
12 N4 N N4 N Y N 0 3.019 0.588 -1.735
13 C5 C C5 N Y N 0 7.265 -0.453 1.286
14 N5 N N5 N N N 0 -4.017 2.222 -0.097
15 C6 C C6 N Y N 0 6.07 0.235 1.321
16 C7 C C7 N Y N 0 4.958 -0.27 0.646
17 C8 C C8 N Y N 0 5.063 -1.468 -0.06
18 C9 C C9 N Y N 0 6.265 -2.144 -0.092
19 C10 C C10 N Y N 0 3.672 0.464 0.681
20 C11 C C11 N Y N 0 3.023 0.948 1.821
21 C12 C C12 N Y N 0 2.878 0.801 -0.424
22 C13 C C13 N Y N 0 2.12 1.01 -2.596
23 C14 C C14 N Y N 0 0.987 1.697 -2.154
24 C15 C C15 N Y N 0 0.825 1.928 -0.803
25 C16 C C16 N Y N 0 -0.361 2.651 -0.3
26 C17 C C17 N Y N 0 -0.214 3.896 0.315
27 C18 C C18 N Y N 0 -1.323 4.57 0.784
28 C19 C C19 N Y N 0 -2.582 4.016 0.648
29 C20 C C20 N Y N 0 -2.74 2.777 0.038
30 C21 C C21 N Y N 0 -1.633 2.095 -0.443
31 C22 C C22 N N N 0 -4.185 0.888 0.002
32 C23 C C23 N Y N 0 -5.545 0.31 -0.038
33 C24 C C24 N Y N 0 -6.657 1.142 -0.178
34 C25 C C25 N Y N 0 -7.923 0.596 -0.215
35 C26 C C26 N Y N 0 -8.092 -0.773 -0.114
36 C27 C C27 N Y N 0 -6.995 -1.604 0.025
37 C28 C C28 N Y N 0 -5.723 -1.071 0.058
38 C29 C C29 N N N 0 -7.189 -3.094 0.136
39 H1 H H1 N N N 0 10.469 -0.423 0.486
40 H1A H H1A N N N 0 10.461 -0.203 -1.28
41 H1B H H1B N N N 0 8.982 0.105 -0.338
42 H2 H H2 N N N 0 11.267 -2.769 0.09
43 H2A H H2A N N N 0 10.312 -3.805 -0.997
44 H2B H H2B N N N 0 11.215 -2.418 -1.654
45 H3 H H3 N N N 0 8.479 -3.455 0.447
46 H3A H H3A N N N 0 9.219 -2.203 1.473
47 H5 H H5 N N N 0 8.127 -0.064 1.809
48 HN5 H HN5 N N N 0 -4.781 2.796 -0.262
49 H6 H H6 N N N 0 5.995 1.162 1.87
50 H8 H H8 N N N 0 4.206 -1.863 -0.584
51 H9 H H9 N N N 0 6.349 -3.069 -0.643
52 H11 H H11 N N N 0 3.379 0.85 2.836
53 H13 H H13 N N N 0 2.258 0.824 -3.651
54 H14 H H14 N N N 0 0.248 2.045 -2.861
55 H17 H H17 N N N 0 0.769 4.332 0.424
56 H18 H H18 N N N 0 -1.207 5.532 1.26
57 H25 H H25 N N N 0 -8.784 1.239 -0.323
58 H19 H H19 N N N 0 -3.447 4.548 1.018
59 H21 H H21 N N N 0 -1.754 1.135 -0.921
60 H24 H H24 N N N 0 -6.526 2.211 -0.257
61 H26 H H26 N N N 0 -9.086 -1.196 -0.144
62 H28 H H28 N N N 0 -4.866 -1.721 0.162



831 : Chemical Bonds

Total Number of Bonds: 66
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 N1 C1 N C sing 1.47 N N
2 C1 H1 C H sing 1.09 N N
3 C1 H1A C H sing 1.09 N N
4 C1 H1B C H sing 1.09 N N
5 C29 F1 C F sing 1.4 N N
6 C2 N1 C N sing 1.47 N N
7 N1 C3 N C sing 1.47 N N
8 C22 O1 C O doub 1.22 N N
9 C2 H2 C H sing 1.09 N N
10 C2 H2A C H sing 1.09 N N
11 C2 H2B C H sing 1.09 N N
12 C29 F2 C F sing 1.4 N N
13 N3 N2 N N sing 1.4 N Y
14 C11 N2 C N doub 1.31 N Y
15 C3 C4 C C sing 1.51 N N
16 C3 H3 C H sing 1.09 N N
17 C3 H3A C H sing 1.09 N N
18 F3 C29 F C sing 1.4 N N
19 C12 N3 C N sing 1.37 N Y
20 N3 C15 N C sing 1.37 N Y
21 C5 C4 C C doub 1.38 N Y
22 C4 C9 C C sing 1.38 N Y
23 N4 C13 N C doub 1.31 N Y
24 N4 C12 N C sing 1.34 N Y
25 C5 C6 C C sing 1.38 N Y
26 C5 H5 C H sing 1.08 N N
27 C20 N5 C N sing 1.4 N N
28 N5 C22 N C sing 1.35 N N
29 N5 HN5 N H sing 0.97 N N
30 C6 C7 C C doub 1.4 N Y
31 C6 H6 C H sing 1.08 N N
32 C7 C10 C C sing 1.48 N Y
33 C7 C8 C C sing 1.39 N Y
34 C9 C8 C C doub 1.38 N Y
35 C8 H8 C H sing 1.08 N N
36 C9 H9 C H sing 1.08 N N
37 C12 C10 C C doub 1.4 N Y
38 C10 C11 C C sing 1.4 N Y
39 C11 H11 C H sing 1.08 N N
40 C13 C14 C C sing 1.4 N Y
41 C13 H13 C H sing 1.08 N N
42 C14 C15 C C doub 1.38 N Y
43 C14 H14 C H sing 1.08 N N
44 C15 C16 C C sing 1.48 N Y
45 C17 C16 C C doub 1.4 N Y
46 C16 C21 C C sing 1.4 N Y
47 C17 C18 C C sing 1.38 N Y
48 C17 H17 C H sing 1.08 N N
49 C18 C19 C C doub 1.38 N Y
50 C18 H18 C H sing 1.08 N N
51 C19 C20 C C sing 1.39 N Y
52 C19 H19 C H sing 1.08 N N
53 C21 C20 C C doub 1.39 N Y
54 C21 H21 C H sing 1.08 N N
55 C22 C23 C C sing 1.48 N N
56 C23 C24 C C doub 1.4 N Y
57 C23 C28 C C sing 1.4 N Y
58 C24 C25 C C sing 1.38 N Y
59 C24 H24 C H sing 1.08 N N
60 C25 C26 C C doub 1.38 N Y
61 C25 H25 C H sing 1.08 N N
62 C27 C26 C C sing 1.38 N Y
63 C26 H26 C H sing 1.08 N N
64 C28 C27 C C doub 1.38 N Y
65 C27 C29 C C sing 1.51 N N
66 C28 H28 C H sing 1.08 N N



831 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
831 3ii5 Open in New Window Bound ligand 2 1