Chemical Components in the PDB

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1XD : Summary

Code

1XD

One-letter code

X

Molecule name

N-{4-[(3,5-difluorophenyl)sulfonyl]benzyl}imidazo[1,2-a]pyridine-7-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{4-[(3,5-difluorophenyl)sulfonyl]benzyl}imidazo[1,2-a]pyridine-7-carboxamide
OpenEye OEToolkits 1.7.6 N-[[4-[3,5-bis(fluoranyl)phenyl]sulfonylphenyl]methyl]imidazo[1,2-a]pyridine-7-carboxamide

Formula

C21 H15 F2 N3 O3 S

Formal charge

0

Molecular weight

427.424 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Fc1cc(cc(F)c1)S(=O)(=O)c2ccc(cc2)CNC(=O)c3cc4nccn4cc3
SMILES CACTVS 3.385 Fc1cc(F)cc(c1)[S](=O)(=O)c2ccc(CNC(=O)c3ccn4ccnc4c3)cc2
SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1CNC(=O)c2ccn3ccnc3c2)S(=O)(=O)c4cc(cc(c4)F)F
Canonical SMILES CACTVS 3.385 Fc1cc(F)cc(c1)[S](=O)(=O)c2ccc(CNC(=O)c3ccn4ccnc4c3)cc2
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1CNC(=O)c2ccn3ccnc3c2)S(=O)(=O)c4cc(cc(c4)F)F

IUPAC InChI

InChI=1S/C21H15F2N3O3S/c22-16-10-17(23)12-19(11-16)30(28,29)18-3-1-14(2-4-18)13-25-21(27)15-5-7-26-8-6-24-20(26)9-15/h1-12H,13H2,(H,25,27)

IUPAC InChI key

YECCIJSXGJHBSG-UHFFFAOYSA-N
1XD

wwPDB Information

Atom count

45 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-07-24

Last modified at

2014-06-06

Status

Released

Obsoleted

Not Assigned



1XD : Atoms of Molecule

Total Number of Atoms: 45
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C4 C C4 N Y N 0 -1.472 0.265 -1.2
2 C5 C C5 N Y N 0 -0.336 -0.522 -1.196
3 C6 C C6 N Y N 0 0.233 -0.908 0.004
4 C7 C C7 N N N 0 1.472 -1.766 0.008
5 C13 C C13 N Y N 0 6.045 1.6 0.013
6 C15 C C15 N Y N 0 8.543 1.618 -0.003
7 C24 C C24 N Y N 0 -5.419 0.162 1.196
8 C26 C C26 N Y N 0 -7.048 -1.135 0.008
9 C28 C C28 N Y N 0 -5.42 0.147 -1.198
10 C1 C C1 N Y N 0 -0.335 -0.507 1.198
11 C2 C C2 N Y N 0 -1.472 0.28 1.194
12 C3 C C3 N Y N 0 -2.04 0.666 -0.005
13 N8 N N8 N N N 0 2.659 -0.908 0.003
14 C9 C C9 N N N 0 3.889 -1.459 0.006
15 O10 O O10 N N N 0 4.013 -2.669 0.013
16 C11 C C11 N Y N 0 5.086 -0.595 0.0
17 C12 C C12 N Y N 0 4.951 0.816 0.011
18 N14 N N14 N Y N 0 7.299 1.056 0.003
19 C16 C C16 N Y N 0 9.441 0.604 -0.012
20 N17 N N17 N Y N 0 8.778 -0.552 -0.012
21 C18 C C18 N Y N 0 7.475 -0.305 -0.002
22 C19 C C19 N Y N 0 6.353 -1.153 0.003
23 S20 S S20 N N N 0 -3.49 1.668 -0.011
24 O21 O O21 N N N 0 -3.509 2.352 1.234
25 O22 O O22 N N N 0 -3.51 2.336 -1.265
26 C23 C C23 N Y N 0 -4.876 0.58 -0.004
27 C25 C C25 N Y N 0 -6.505 -0.697 1.203
28 C27 C C27 N Y N 0 -6.503 -0.715 -1.194
29 F29 F F29 N N N 0 -7.028 -1.147 -2.361
30 F30 F F30 N N N 0 -7.035 -1.106 2.377
31 H1 H H1 N N N 0 -1.914 0.57 -2.137
32 H2 H H2 N N N 0 0.108 -0.835 -2.129
33 H3 H H3 N N N 0 1.479 -2.389 0.902
34 H4 H H4 N N N 0 1.478 -2.4 -0.878
35 H5 H H5 N N N 0 5.93 2.674 0.017
36 H6 H H6 N N N 0 8.769 2.674 -0.001
37 H7 H H7 N N N 0 -4.993 0.501 2.129
38 H8 H H8 N N N 0 -7.893 -1.808 0.012
39 H9 H H9 N N N 0 -4.995 0.475 -2.135
40 H10 H H10 N N N 0 0.11 -0.808 2.135
41 H11 H H11 N N N 0 -1.915 0.593 2.128
42 H12 H H12 N N N 0 2.561 0.057 -0.003
43 H13 H H13 N N N 0 3.968 1.263 0.019
44 H14 H H14 N N N 0 10.515 0.713 -0.019
45 H15 H H15 N N N 0 6.478 -2.226 -0.005



1XD : Chemical Bonds

Total Number of Bonds: 48
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 F30 C25 F C sing 1.35 N N
2 C25 C24 C C doub 1.38 N Y
3 C25 C26 C C sing 1.38 N Y
4 C24 C23 C C sing 1.38 N Y
5 C26 C27 C C doub 1.39 N Y
6 O22 S20 O S doub 1.42 N N
7 C23 C28 C C doub 1.38 N Y
8 C23 S20 C S sing 1.76 N N
9 C27 C28 C C sing 1.38 N Y
10 C27 F29 C F sing 1.35 N N
11 S20 O21 S O doub 1.42 N N
12 S20 C3 S C sing 1.76 N N
13 C4 C3 C C doub 1.38 N Y
14 C4 C5 C C sing 1.38 N Y
15 C3 C2 C C sing 1.38 N Y
16 C5 C6 C C doub 1.38 N Y
17 C2 C1 C C doub 1.38 N Y
18 C6 C1 C C sing 1.38 N Y
19 C6 C7 C C sing 1.51 N N
20 C7 N8 C N sing 1.46 N N
21 O10 C9 O C doub 1.22 N N
22 N8 C9 N C sing 1.35 N N
23 C9 C11 C C sing 1.48 N N
24 C11 C19 C C doub 1.38 N Y
25 C11 C12 C C sing 1.42 N Y
26 C19 C18 C C sing 1.41 N Y
27 C12 C13 C C doub 1.35 N Y
28 C18 N17 C N doub 1.33 N Y
29 C18 N14 C N sing 1.37 N Y
30 C13 N14 C N sing 1.37 N Y
31 N17 C16 N C sing 1.33 N Y
32 N14 C15 N C sing 1.37 N Y
33 C16 C15 C C doub 1.35 N Y
34 C4 H1 C H sing 1.08 N N
35 C5 H2 C H sing 1.08 N N
36 C7 H3 C H sing 1.09 N N
37 C7 H4 C H sing 1.09 N N
38 C13 H5 C H sing 1.08 N N
39 C15 H6 C H sing 1.08 N N
40 C24 H7 C H sing 1.08 N N
41 C26 H8 C H sing 1.08 N N
42 C28 H9 C H sing 1.08 N N
43 C1 H10 C H sing 1.08 N N
44 C2 H11 C H sing 1.08 N N
45 N8 H12 N H sing 0.97 N N
46 C12 H13 C H sing 1.08 N N
47 C16 H14 C H sing 1.08 N N
48 C19 H15 C H sing 1.08 N N



1XD : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
1XD 4l4m Open in New Window Bound ligand 2 1