Chemical Components in the PDB

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LI2 : Summary

Code

LI2

One-letter code

X

Molecule name

3-FLUORO-5-MORPHOLIN-4-YL-N-[3-(2-PYRIDIN-4-YLETHYL)-1H-INDOL-5-YL]BENZAMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 3-fluoro-5-morpholin-4-yl-N-[3-(2-pyridin-4-ylethyl)-1H-indol-5-yl]benzamide
OpenEye OEToolkits 1.5.0 3-fluoro-5-morpholin-4-yl-N-[3-(2-pyridin-4-ylethyl)-1H-indol-5-yl]benzamide

Formula

C26 H25 F N4 O2

Formal charge

0

Molecular weight

444.501 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(Nc2cc1c(cnc1cc2)CCc3ccncc3)c4cc(cc(F)c4)N5CCOCC5
SMILES CACTVS 3.341 Fc1cc(cc(c1)C(=O)Nc2ccc3[nH]cc(CCc4ccncc4)c3c2)N5CCOCC5
SMILES OpenEye OEToolkits 1.5.0 c1cc2c(cc1NC(=O)c3cc(cc(c3)F)N4CCOCC4)c(c[nH]2)CCc5ccncc5
Canonical SMILES CACTVS 3.341 Fc1cc(cc(c1)C(=O)Nc2ccc3[nH]cc(CCc4ccncc4)c3c2)N5CCOCC5
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc2c(cc1NC(=O)c3cc(cc(c3)F)N4CCOCC4)c(c[nH]2)CCc5ccncc5

IUPAC InChI

InChI=1S/C26H25FN4O2/c27-21-13-20(14-23(15-21)31-9-11-33-12-10-31)26(32)30-22-3-4-25-24(16-22)19(17-29-25)2-1-18-5-7-28-8-6-18/h3-8,13-17,29H,1-2,9-12H2,(H,30,32)

IUPAC InChI key

HIUFYIOMUILESI-UHFFFAOYSA-N
LI2

wwPDB Information

Atom count

58 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-11-05

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned



LI2 : Atoms of Molecule

Total Number of Atoms: 58
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 F1 F F1 N N N 0 2.747 -2.151 4.875
2 C2 C C2 N Y N 0 1.961 -1.253 4.241
3 C3 C C3 N Y N 0 0.916 -0.65 4.92
4 C4 C C4 N Y N 0 0.104 0.273 4.274
5 C5 C C5 N Y N 0 0.339 0.594 2.945
6 C6 C C6 N Y N 0 1.391 -0.012 2.261
7 C7 C C7 N Y N 0 2.206 -0.936 2.918
8 C8 C C8 N N N 0 1.646 0.323 0.844
9 O9 O O9 N N N 0 0.938 1.131 0.274
10 N10 N N10 N N N 0 2.664 -0.264 0.184
11 C11 C C11 N Y N 0 2.836 -0.033 -1.186
12 C12 C C12 N Y N 0 4.119 -0.002 -1.729
13 C13 C C13 N Y N 0 4.305 0.223 -3.074
14 C14 C C14 N Y N 0 3.208 0.422 -3.905
15 N15 N N15 N Y N 0 3.075 0.664 -5.256
16 C17 C C17 N Y N 0 1.751 0.786 -5.578
17 C18 C C18 N Y N 0 0.996 0.631 -4.479
18 C19 C C19 N N N 0 -0.507 0.693 -4.409
19 C20 C C20 N N N 0 -1.086 -0.705 -4.633
20 C21 C C21 N Y N 0 -2.59 -0.644 -4.563
21 C22 C C22 N Y N 0 -3.344 -0.408 -5.703
22 C23 C C23 N Y N 0 -4.722 -0.359 -5.6
23 N24 N N24 N Y N 0 -5.318 -0.533 -4.437
24 C25 C C25 N Y N 0 -4.632 -0.76 -3.333
25 C26 C C26 N Y N 0 -3.252 -0.828 -3.36
26 C27 C C27 N Y N 0 1.911 0.391 -3.361
27 C28 C C28 N Y N 0 1.732 0.156 -1.996
28 N29 N N29 N N N 0 -0.948 0.879 4.963
29 C30 C C30 N N N 0 -0.929 0.334 6.327
30 C31 C C31 N N N 0 -2.161 0.823 7.09
31 O32 O O32 N N N 0 -3.344 0.331 6.461
32 C33 C C33 N N N 0 -3.39 0.893 5.15
33 C34 C C34 N N N 0 -2.19 0.406 4.337
34 H3 H H3 N N N 0 0.732 -0.898 5.955
35 H5 H H5 N N N 0 -0.291 1.311 2.442
36 H7 H H7 N N N 0 3.022 -1.407 2.392
37 H10 H H10 N N N 0 3.277 -0.846 0.659
38 H12 H H12 N N N 0 4.975 -0.156 -1.089
39 H13 H H13 N N N 0 5.304 0.246 -3.485
40 H15 H H15 N N N 0 3.81 0.737 -5.884
41 H17 H H17 N N N 0 1.37 0.978 -6.57
42 H191 H 1H19 N N N 0 -0.811 1.058 -3.428
43 H192 H 2H19 N N N 0 -0.88 1.368 -5.18
44 H201 H 1H20 N N N 0 -0.782 -1.071 -5.614
45 H202 H 2H20 N N N 0 -0.713 -1.38 -3.863
46 H22 H H22 N N N 0 -2.862 -0.264 -6.658
47 H28 H H28 N N N 0 0.738 0.126 -1.576
48 H23 H H23 N N N 0 -5.316 -0.176 -6.483
49 H25 H H25 N N N 0 -5.156 -0.897 -2.398
50 H26 H H26 N N N 0 -2.697 -1.014 -2.452
51 H301 H 1H30 N N N 0 -0.938 -0.754 6.283
52 H302 H 2H30 N N N 0 -0.028 0.67 6.84
53 H311 H 1H31 N N N 0 -2.119 0.461 8.117
54 H312 H 2H31 N N N 0 -2.178 1.913 7.091
55 H331 H 1H33 N N N 0 -4.312 0.585 4.656
56 H332 H 2H33 N N N 0 -3.363 1.98 5.221
57 H341 H 1H34 N N N 0 -2.257 0.796 3.322
58 H342 H 2H34 N N N 0 -2.189 -0.683 4.308



LI2 : Chemical Bonds

Total Number of Bonds: 62
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 F1 C2 F C sing 1.35 N N
2 C2 C3 C C doub 1.38 N Y
3 C2 C7 C C sing 1.38 N Y
4 C3 C4 C C sing 1.39 N Y
5 C3 H3 C H sing 1.08 N N
6 C4 C5 C C doub 1.39 N Y
7 C4 N29 C N sing 1.4 N N
8 C5 C6 C C sing 1.39 N Y
9 C5 H5 C H sing 1.08 N N
10 C6 C7 C C doub 1.4 N Y
11 C6 C8 C C sing 1.48 N N
12 C7 H7 C H sing 1.08 N N
13 C8 O9 C O doub 1.22 N N
14 C8 N10 C N sing 1.35 N N
15 N10 C11 N C sing 1.4 N N
16 N10 H10 N H sing 0.97 N N
17 C11 C12 C C doub 1.39 N Y
18 C11 C28 C C sing 1.38 N Y
19 C12 C13 C C sing 1.38 N Y
20 C12 H12 C H sing 1.08 N N
21 C13 C14 C C doub 1.39 N Y
22 C13 H13 C H sing 1.08 N N
23 C14 N15 C N sing 1.38 N Y
24 C14 C27 C C sing 1.41 N Y
25 N15 C17 N C sing 1.37 N Y
26 N15 H15 N H sing 0.97 N N
27 C17 C18 C C doub 1.34 N Y
28 C17 H17 C H sing 1.08 N N
29 C18 C19 C C sing 1.51 N N
30 C18 C27 C C sing 1.46 N Y
31 C19 C20 C C sing 1.53 N N
32 C19 H191 C H sing 1.09 N N
33 C19 H192 C H sing 1.09 N N
34 C20 C21 C C sing 1.51 N N
35 C20 H201 C H sing 1.09 N N
36 C20 H202 C H sing 1.09 N N
37 C21 C22 C C doub 1.39 N Y
38 C21 C26 C C sing 1.39 N Y
39 C22 C23 C C sing 1.38 N Y
40 C22 H22 C H sing 1.08 N N
41 C23 N24 C N doub 1.32 N Y
42 C23 H23 C H sing 1.08 N N
43 N24 C25 N C sing 1.32 N Y
44 C25 C26 C C doub 1.38 N Y
45 C25 H25 C H sing 1.08 N N
46 C26 H26 C H sing 1.08 N N
47 C27 C28 C C doub 1.4 N Y
48 C28 H28 C H sing 1.08 N N
49 N29 C30 N C sing 1.47 N N
50 N29 C34 N C sing 1.47 N N
51 C30 C31 C C sing 1.53 N N
52 C30 H301 C H sing 1.09 N N
53 C30 H302 C H sing 1.09 N N
54 C31 O32 C O sing 1.43 N N
55 C31 H311 C H sing 1.09 N N
56 C31 H312 C H sing 1.09 N N
57 O32 C33 O C sing 1.43 N N
58 C33 C34 C C sing 1.53 N N
59 C33 H331 C H sing 1.09 N N
60 C33 H332 C H sing 1.09 N N
61 C34 H341 C H sing 1.09 N N
62 C34 H342 C H sing 1.09 N N



LI2 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
LI2 1wbs Open in New Window Bound ligand 1 1