Chemical Components in the PDB

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F1B : Summary

Code

F1B

One-letter code

X

Molecule name

(3~{Z})-5-ethanoyl-3-[[(1-methylpiperidin-4-yl)amino]-phenyl-methylidene]-1~{H}-indol-2-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (3~{Z})-5-ethanoyl-3-[[(1-methylpiperidin-4-yl)amino]-phenyl-methylidene]-1~{H}-indol-2-one

Formula

C23 H25 N3 O2

Formal charge

0

Molecular weight

375.464 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CN1CCC(CC1)NC(c2ccccc2)=C3C(=O)Nc4ccc(cc34)C(C)=O
SMILES OpenEye OEToolkits 2.0.6 CC(=O)c1ccc2c(c1)C(=C(c3ccccc3)NC4CCN(CC4)C)C(=O)N2
Canonical SMILES CACTVS 3.385 CN1CCC(CC1)NC(/c2ccccc2)=C3\C(=O)Nc4ccc(cc34)C(C)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(=O)c1ccc2c(c1)/C(=C(\c3ccccc3)/NC4CCN(CC4)C)/C(=O)N2

IUPAC InChI

InChI=1S/C23H25N3O2/c1-15(27)17-8-9-20-19(14-17)21(23(28)25-20)22(16-6-4-3-5-7-16)24-18-10-12-26(2)13-11-18/h3-9,14,18,24H,10-13H2,1-2H3,(H,25,28)/b22-21-

IUPAC InChI key

WPYXXIHXRUGCDD-DQRAZIAOSA-N
F1B

wwPDB Information

Atom count

53 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-05-16

Last modified at

2019-03-22

Status

Released

Obsoleted

Not Assigned



F1B : Atoms of Molecule

Total Number of Atoms: 53
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C4 C C1 N N N 0 -0.679 2.886 0.119
2 C5 C C2 N Y N 0 -2.82 2.197 0.115
3 C6 C C3 N Y N 0 -2.658 -0.212 -0.082
4 C7 C C4 N Y N 0 0.366 -0.797 -0.034
5 C13 C C5 N Y N 0 0.762 -1.577 -1.124
6 C15 C C6 N N N 0 2.923 0.401 -0.352
7 C17 C C7 N N N 0 -4.714 -1.605 -0.153
8 C20 C C8 N N N 0 4.062 1.212 -0.975
9 C21 C C9 N N N 0 3.352 -0.086 1.035
10 C22 C C10 N N N 0 -6.216 -1.686 -0.25
11 C24 C C11 N Y N 0 0.113 -3.553 0.063
12 C26 C C12 N N N 0 4.63 -0.917 0.904
13 C28 C C13 N N N 0 6.97 -0.818 0.291
14 O23 O O1 N N N 0 -4.051 -2.621 -0.149
15 C12 C C14 N Y N 0 -4.054 -0.296 -0.061
16 C16 C C15 N Y N 0 -4.82 0.872 0.054
17 C11 C C16 N Y N 0 -4.209 2.101 0.142
18 N9 N N1 N N N 0 -1.961 3.28 0.185
19 O10 O O2 N N N 0 0.291 3.623 0.156
20 C2 C C17 N Y N 0 -2.047 1.028 0.006
21 C1 C C18 N N N 0 -0.636 1.472 0.003
22 C3 C C19 N N N 0 0.495 0.672 -0.087
23 C18 C C20 N Y N 0 0.633 -2.948 -1.068
24 C19 C C21 N Y N 0 -0.276 -2.787 1.148
25 C14 C C22 N Y N 0 -0.158 -1.414 1.105
26 H1 H H1 N N N 0 -2.06 -1.108 -0.165
27 N8 N N2 N N N 0 1.732 1.246 -0.227
28 C25 C C23 N N N 0 5.32 0.343 -1.047
29 N27 N N3 N N N 0 5.69 -0.097 0.304
30 H2 H H2 N N N 0 1.168 -1.106 -2.007
31 H3 H H3 N N N 0 2.696 -0.456 -0.986
32 H4 H H4 N N N 0 3.779 1.526 -1.98
33 H5 H H5 N N N 0 4.261 2.091 -0.362
34 H6 H H6 N N N 0 3.54 0.772 1.68
35 H7 H H7 N N N 0 2.561 -0.699 1.466
36 H8 H H8 N N N 0 -6.641 -0.687 -0.148
37 H9 H H9 N N N 0 -6.495 -2.102 -1.218
38 H10 H H10 N N N 0 -6.598 -2.326 0.545
39 H11 H H11 N N N 0 0.018 -4.628 0.102
40 H12 H H12 N N N 0 4.947 -1.254 1.892
41 H13 H H13 N N N 0 4.438 -1.783 0.27
42 H14 H H14 N N N 0 6.865 -1.734 -0.291
43 H15 H H15 N N N 0 7.737 -0.188 -0.159
44 H16 H H16 N N N 0 7.257 -1.068 1.312
45 H17 H H17 N N N 0 -5.898 0.807 0.07
46 H18 H H18 N N N 0 -4.809 2.994 0.234
47 H19 H H19 N N N 0 -2.248 4.203 0.271
48 H21 H H21 N N N 0 0.939 -3.553 -1.91
49 H22 H H22 N N N 0 -0.672 -3.267 2.031
50 H23 H H23 N N N 0 -0.47 -0.817 1.95
51 H24 H H24 N N N 0 5.124 -0.528 -1.672
52 H25 H H25 N N N 0 6.137 0.922 -1.477
53 H20 H H20 N N N 0 1.819 2.212 -0.243



F1B : Chemical Bonds

Total Number of Bonds: 56
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C28 N27 C N sing 1.47 N N
2 C26 N27 C N sing 1.47 N N
3 C26 C21 C C sing 1.53 N N
4 N27 C25 N C sing 1.47 N N
5 C18 C24 C C doub 1.38 N Y
6 C18 C13 C C sing 1.38 N Y
7 C24 C19 C C sing 1.38 N Y
8 C21 C15 C C sing 1.53 N N
9 C25 C20 C C sing 1.53 N N
10 C13 C7 C C doub 1.4 N Y
11 C15 C20 C C sing 1.53 N N
12 C15 N8 C N sing 1.47 N N
13 C19 C14 C C doub 1.38 N Y
14 C7 C14 C C sing 1.4 N Y
15 C7 C3 C C sing 1.48 N N
16 N8 C3 N C sing 1.37 N N
17 C3 C1 C C doub 1.39 Z N
18 C22 C17 C C sing 1.51 N N
19 C1 C2 C C sing 1.48 N N
20 C1 C4 C C sing 1.42 N N
21 C6 C2 C C doub 1.39 N Y
22 C6 C12 C C sing 1.4 N Y
23 C2 C5 C C sing 1.41 N Y
24 O10 C4 O C doub 1.22 N N
25 C17 C12 C C sing 1.47 N N
26 C17 O23 C O doub 1.21 N N
27 C4 N9 C N sing 1.34 N N
28 C12 C16 C C doub 1.4 N Y
29 C5 N9 C N sing 1.38 N N
30 C5 C11 C C doub 1.39 N Y
31 C16 C11 C C sing 1.38 N Y
32 C6 H1 C H sing 1.08 N N
33 C13 H2 C H sing 1.08 N N
34 C15 H3 C H sing 1.09 N N
35 C20 H4 C H sing 1.09 N N
36 C20 H5 C H sing 1.09 N N
37 C21 H6 C H sing 1.09 N N
38 C21 H7 C H sing 1.09 N N
39 C22 H8 C H sing 1.09 N N
40 C22 H9 C H sing 1.09 N N
41 C22 H10 C H sing 1.09 N N
42 C24 H11 C H sing 1.08 N N
43 C26 H12 C H sing 1.09 N N
44 C26 H13 C H sing 1.09 N N
45 C28 H14 C H sing 1.09 N N
46 C28 H15 C H sing 1.09 N N
47 C28 H16 C H sing 1.09 N N
48 C16 H17 C H sing 1.08 N N
49 C11 H18 C H sing 1.08 N N
50 N9 H19 N H sing 0.97 N N
51 C18 H21 C H sing 1.08 N N
52 C19 H22 C H sing 1.08 N N
53 C14 H23 C H sing 1.08 N N
54 C25 H24 C H sing 1.09 N N
55 C25 H25 C H sing 1.09 N N
56 N8 H20 N H sing 0.97 N N



F1B : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
F1B 6gjo Open in New Window Bound ligand 2 1