Chemical Components in the PDB

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307 : Summary

Code

307

One-letter code

X

Molecule name

6,7-DIMETHYL-3-[(METHYL{2-[METHYL({1-[3-(TRIFLUOROMETHYL)PHENYL]-1H-INDOL-3-YL}METHYL)AMINO]ETHYL}AMINO)METHYL]-4H-CHROMEN-4-ONE

Systematic names

ProgramVersionName
ACDLabs 10.04 6,7-dimethyl-3-[(methyl{2-[methyl({1-[3-(trifluoromethyl)phenyl]-1H-indol-3-yl}methyl)amino]ethyl}amino)methyl]-4H-chromen-4-one
OpenEye OEToolkits 1.5.0 6,7-dimethyl-3-[[methyl-[2-[methyl-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]amino]ethyl]amino]methyl]chromen-4-one

Formula

C32 H32 F3 N3 O2

Formal charge

0

Molecular weight

547.611 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 FC(F)(F)c1cc(ccc1)n3c2ccccc2c(c3)CN(C)CCN(C)CC=4C(=O)c5c(OC=4)cc(c(c5)C)C
SMILES CACTVS 3.341 CN(CCN(C)Cc1cn(c2cccc(c2)C(F)(F)F)c3ccccc13)CC4=COc5cc(C)c(C)cc5C4=O
SMILES OpenEye OEToolkits 1.5.0 Cc1cc2c(cc1C)OC=C(C2=O)CN(C)CCN(C)Cc3cn(c4c3cccc4)c5cccc(c5)C(F)(F)F
Canonical SMILES CACTVS 3.341 CN(CCN(C)Cc1cn(c2cccc(c2)C(F)(F)F)c3ccccc13)CC4=COc5cc(C)c(C)cc5C4=O
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1cc2c(cc1C)OC=C(C2=O)CN(C)CCN(C)Cc3cn(c4c3cccc4)c5cccc(c5)C(F)(F)F

IUPAC InChI

InChI=1S/C32H32F3N3O2/c1-21-14-28-30(15-22(21)2)40-20-24(31(28)39)18-37(4)13-12-36(3)17-23-19-38(29-11-6-5-10-27(23)29)26-9-7-8-25(16-26)32(33,34)35/h5-11,14-16,19-20H,12-13,17-18H2,1-4H3

IUPAC InChI key

JZNXLPPJRFFECJ-UHFFFAOYSA-N
307

wwPDB Information

Atom count

72 (40 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-09-15

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned



307 : Atoms of Molecule

Total Number of Atoms: 72
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 F9 F F9 N N N 0 -6.92 3.994 0.625
2 C7 C C7 N N N 0 -7.944 3.045 0.539
3 F10 F F10 N N N 0 -9.046 3.606 -0.114
4 F8 F F8 N N N 0 -8.318 2.644 1.826
5 C6 C C6 N Y N 0 -7.456 1.849 -0.237
6 C11 C C11 N Y N 0 -6.373 1.124 0.221
7 C5 C C5 N Y N 0 -8.096 1.474 -1.404
8 C4 C C4 N Y N 0 -7.651 0.377 -2.119
9 C3 C C3 N Y N 0 -6.565 -0.348 -1.67
10 C1 C C1 N Y N 0 -5.92 0.026 -0.498
11 N2 N N2 N Y N 0 -4.818 -0.707 -0.04
12 C12 C C12 N Y N 0 -3.614 -0.17 0.332
13 C16 C C16 N Y N 0 -4.782 -2.078 0.104
14 C20 C C20 N Y N 0 -5.708 -3.089 -0.126
15 C19 C C19 N Y N 0 -5.365 -4.401 0.12
16 C18 C C18 N Y N 0 -4.102 -4.725 0.596
17 C14 C C14 N N N 0 -1.36 -0.971 1.2
18 C15 C C15 N Y N 0 -3.501 -2.412 0.58
19 C17 C C17 N Y N 0 -3.176 -3.746 0.828
20 C13 C C13 N Y N 0 -2.777 -1.145 0.719
21 N21 N N21 N N N 0 -0.43 -1.275 0.104
22 C22 C C22 N N N 0 -0.393 -2.738 -0.024
23 C23 C C23 N N N 0 0.904 -0.858 0.555
24 C24 C C24 N N N 0 1.88 -0.913 -0.622
25 N25 N N25 N N N 0 3.215 -0.495 -0.172
26 C28 C C28 N N N 0 3.178 0.968 -0.043
27 C26 C C26 N N N 0 4.145 -0.799 -1.268
28 C27 C C27 N Y N 0 5.562 -0.625 -0.787
29 C29 C C29 N Y N 0 6.258 -1.684 -0.334
30 O30 O O30 N Y N 0 7.517 -1.591 0.105
31 C31 C C31 N Y N 0 8.19 -0.422 0.126
32 C32 C C32 N Y N 0 7.562 0.75 -0.324
33 C35 C C35 N Y N 0 8.248 1.964 -0.308
34 C33 C C33 N Y N 0 6.174 0.656 -0.815
35 O34 O O34 N N N 0 5.576 1.637 -1.223
36 C40 C C40 N Y N 0 9.5 -0.358 0.588
37 C38 C C38 N Y N 0 10.166 0.848 0.6
38 C39 C C39 N N N 0 11.586 0.91 1.101
39 C36 C C36 N Y N 0 9.545 2.006 0.154
40 C37 C C37 N N N 0 10.292 3.314 0.174
41 H11 H H11 N N N 0 -5.873 1.416 1.132
42 H5 H H5 N N N 0 -8.946 2.04 -1.758
43 H4 H H4 N N N 0 -8.154 0.087 -3.03
44 H3 H H3 N N N 0 -6.218 -1.204 -2.229
45 H12 H H12 N N N 0 -3.373 0.883 0.316
46 H20 H H20 N N N 0 -6.694 -2.847 -0.495
47 H19 H H19 N N N 0 -6.086 -5.185 -0.059
48 H18 H H18 N N N 0 -3.849 -5.757 0.784
49 H17 H H17 N N N 0 -2.195 -4.006 1.198
50 H141 H 1H14 N N N 0 -1.173 -1.649 2.034
51 H142 H 2H14 N N N 0 -1.211 0.057 1.528
52 H221 H 1H22 N N N 0 -1.366 -3.098 -0.358
53 H222 H 2H22 N N N 0 0.367 -3.02 -0.752
54 H223 H 3H22 N N N 0 -0.153 -3.182 0.942
55 H231 H 1H23 N N N 0 1.248 -1.527 1.343
56 H232 H 2H23 N N N 0 0.856 0.161 0.939
57 H241 H 1H24 N N N 0 1.537 -0.243 -1.411
58 H242 H 2H24 N N N 0 1.929 -1.932 -1.007
59 H281 H 1H28 N N N 0 4.151 1.328 0.29
60 H282 H 2H28 N N N 0 2.938 1.412 -1.009
61 H283 H 3H28 N N N 0 2.417 1.249 0.685
62 H261 H 1H26 N N N 0 3.996 -1.828 -1.596
63 H262 H 2H26 N N N 0 3.958 -0.122 -2.101
64 H29 H H29 N N N 0 5.778 -2.651 -0.323
65 H35 H H35 N N N 0 7.765 2.866 -0.655
66 H40 H H40 N N N 0 9.994 -1.253 0.937
67 H391 H 1H39 N N N 0 12.273 0.744 0.271
68 H392 H 2H39 N N N 0 11.775 1.891 1.538
69 H393 H 3H39 N N N 0 11.738 0.14 1.858
70 H371 H 1H37 N N N 0 10.817 3.448 -0.772
71 H372 H 2H37 N N N 0 9.588 4.133 0.318
72 H373 H 3H37 N N N 0 11.014 3.308 0.991



307 : Chemical Bonds

Total Number of Bonds: 76
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 F9 C7 F C sing 1.4 N N
2 C7 F10 C F sing 1.4 N N
3 C7 F8 C F sing 1.4 N N
4 C7 C6 C C sing 1.51 N N
5 C6 C11 C C doub 1.38 N Y
6 C6 C5 C C sing 1.38 N Y
7 C11 C1 C C sing 1.39 N Y
8 C11 H11 C H sing 1.08 N N
9 C5 C4 C C doub 1.38 N Y
10 C5 H5 C H sing 1.08 N N
11 C4 C3 C C sing 1.38 N Y
12 C4 H4 C H sing 1.08 N N
13 C3 C1 C C doub 1.39 N Y
14 C3 H3 C H sing 1.08 N N
15 C1 N2 C N sing 1.4 N Y
16 N2 C12 N C sing 1.37 N Y
17 N2 C16 N C sing 1.38 N Y
18 C12 C13 C C doub 1.34 N Y
19 C12 H12 C H sing 1.08 N N
20 C16 C20 C C doub 1.39 N Y
21 C16 C15 C C sing 1.41 N Y
22 C20 C19 C C sing 1.38 N Y
23 C20 H20 C H sing 1.08 N N
24 C19 C18 C C doub 1.39 N Y
25 C19 H19 C H sing 1.08 N N
26 C18 C17 C C sing 1.37 N Y
27 C18 H18 C H sing 1.08 N N
28 C15 C17 C C doub 1.4 N Y
29 C15 C13 C C sing 1.47 N Y
30 C17 H17 C H sing 1.08 N N
31 C13 C14 C C sing 1.51 N N
32 C14 N21 C N sing 1.47 N N
33 C14 H141 C H sing 1.09 N N
34 C14 H142 C H sing 1.09 N N
35 N21 C22 N C sing 1.47 N N
36 N21 C23 N C sing 1.47 N N
37 C22 H221 C H sing 1.09 N N
38 C22 H222 C H sing 1.09 N N
39 C22 H223 C H sing 1.09 N N
40 C23 C24 C C sing 1.53 N N
41 C23 H231 C H sing 1.09 N N
42 C23 H232 C H sing 1.09 N N
43 C24 N25 C N sing 1.47 N N
44 C24 H241 C H sing 1.09 N N
45 C24 H242 C H sing 1.09 N N
46 N25 C28 N C sing 1.47 N N
47 N25 C26 N C sing 1.47 N N
48 C28 H281 C H sing 1.09 N N
49 C28 H282 C H sing 1.09 N N
50 C28 H283 C H sing 1.09 N N
51 C26 C27 C C sing 1.51 N N
52 C26 H261 C H sing 1.09 N N
53 C26 H262 C H sing 1.09 N N
54 C27 C29 C C doub 1.35 N Y
55 C27 C33 C C sing 1.42 N Y
56 C29 O30 C O sing 1.34 N Y
57 C29 H29 C H sing 1.08 N N
58 O30 C31 O C sing 1.35 N Y
59 C31 C32 C C doub 1.4 N Y
60 C31 C40 C C sing 1.39 N Y
61 C32 C35 C C sing 1.39 N Y
62 C32 C33 C C sing 1.48 N Y
63 C35 C36 C C doub 1.38 N Y
64 C35 H35 C H sing 1.08 N N
65 C33 O34 C O doub 1.22 N N
66 C40 C38 C C doub 1.38 N Y
67 C40 H40 C H sing 1.08 N N
68 C38 C39 C C sing 1.51 N N
69 C38 C36 C C sing 1.39 N Y
70 C39 H391 C H sing 1.09 N N
71 C39 H392 C H sing 1.09 N N
72 C39 H393 C H sing 1.09 N N
73 C36 C37 C C sing 1.51 N N
74 C37 H371 C H sing 1.09 N N
75 C37 H372 C H sing 1.09 N N
76 C37 H373 C H sing 1.09 N N



307 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
307 2az5 Open in New Window Bound ligand 2 1