Chemical Components in the PDB

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2F4 : Summary

Code

2F4

One-letter code

X

Molecule name

2-{4-[(6,7-difluoro-1H-benzimidazol-2-yl)amino]phenoxy}-N-methyl-3,4'-bipyridin-2'-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 2-{4-[(6,7-difluoro-1H-benzimidazol-2-yl)amino]phenoxy}-N-methyl-3,4'-bipyridin-2'-amine
OpenEye OEToolkits 1.7.6 6,7-bis(fluoranyl)-N-[4-[3-[2-(methylamino)pyridin-4-yl]pyridin-2-yl]oxyphenyl]-1H-benzimidazol-2-amine

Formula

C24 H18 F2 N6 O

Formal charge

0

Molecular weight

444.436 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Fc4ccc5nc(Nc3ccc(Oc2ncccc2c1ccnc(NC)c1)cc3)nc5c4F
SMILES CACTVS 3.385 CNc1cc(ccn1)c2cccnc2Oc3ccc(Nc4[nH]c5c(F)c(F)ccc5n4)cc3
SMILES OpenEye OEToolkits 1.7.6 CNc1cc(ccn1)c2cccnc2Oc3ccc(cc3)Nc4[nH]c5c(n4)ccc(c5F)F
Canonical SMILES CACTVS 3.385 CNc1cc(ccn1)c2cccnc2Oc3ccc(Nc4[nH]c5c(F)c(F)ccc5n4)cc3
Canonical SMILES OpenEye OEToolkits 1.7.6 CNc1cc(ccn1)c2cccnc2Oc3ccc(cc3)Nc4[nH]c5c(n4)ccc(c5F)F

IUPAC InChI

InChI=1S/C24H18F2N6O/c1-27-20-13-14(10-12-28-20)17-3-2-11-29-23(17)33-16-6-4-15(5-7-16)30-24-31-19-9-8-18(25)21(26)22(19)32-24/h2-13H,1H3,(H,27,28)(H2,30,31,32)

IUPAC InChI key

WUBLYECGKVDFTH-UHFFFAOYSA-N
2F4

wwPDB Information

Atom count

51 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-10-07

Last modified at

2013-10-18

Status

Released

Obsoleted

Not Assigned



2F4 : Atoms of Molecule

Total Number of Atoms: 51
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C01 C C01 N N N 0 7.722 2.983 1.467
2 N02 N N02 N N N 0 7.51 2.908 0.02
3 C03 C C03 N Y N 0 6.674 1.932 -0.511
4 C04 C C04 N Y N 0 6.044 1.031 0.338
5 C05 C C05 N Y N 0 5.208 0.058 -0.21
6 C06 C C06 N Y N 0 5.042 0.033 -1.6
7 C07 C C07 N Y N 0 5.703 0.962 -2.373
8 N08 N N08 N Y N 0 6.483 1.874 -1.821
9 C09 C C09 N Y N 0 4.515 -0.925 0.657
10 C10 C C10 N Y N 0 5.222 -1.642 1.623
11 C11 C C11 N Y N 0 4.529 -2.549 2.409
12 C12 C C12 N Y N 0 3.171 -2.716 2.215
13 N13 N N13 N Y N 0 2.524 -2.026 1.294
14 C14 C C14 N Y N 0 3.139 -1.146 0.524
15 O15 O O15 N N N 0 2.433 -0.456 -0.406
16 C16 C C16 N Y N 0 1.121 -0.77 -0.573
17 C17 C C17 N Y N 0 0.181 -0.339 0.352
18 C18 C C18 N Y N 0 -1.152 -0.658 0.182
19 C19 C C19 N Y N 0 -1.552 -1.409 -0.915
20 N20 N N20 N N N 0 -2.903 -1.732 -1.088
21 C21 C C21 N Y N 0 -3.882 -0.874 -0.628
22 N22 N N22 N Y N 0 -3.66 0.241 0.021
23 C23 C C23 N Y N 0 -4.845 0.837 0.324
24 C24 C C24 N Y N 0 -5.182 2.017 0.991
25 C25 C C25 N Y N 0 -6.506 2.363 1.146
26 C26 C C26 N Y N 0 -7.51 1.547 0.643
27 F27 F F27 N N N 0 -8.805 1.9 0.801
28 C28 C C28 N Y N 0 -7.193 0.375 -0.021
29 F29 F F29 N N N 0 -8.174 -0.414 -0.509
30 C30 C C30 N Y N 0 -5.863 0.014 -0.184
31 N31 N N31 N Y N 0 -5.226 -1.06 -0.787
32 C32 C C32 N Y N 0 -0.61 -1.84 -1.841
33 C33 C C33 N Y N 0 0.721 -1.516 -1.673
34 H1 H H1 N N N 0 6.768 3.153 1.966
35 H2 H H2 N N N 0 8.154 2.046 1.82
36 H3 H H3 N N N 0 8.402 3.804 1.693
37 H4 H H4 N N N 0 7.952 3.539 -0.569
38 H5 H H5 N N N 0 6.199 1.083 1.406
39 H6 H H6 N N N 0 4.407 -0.709 -2.061
40 H7 H H7 N N N 0 5.579 0.948 -3.445
41 H8 H H8 N N N 0 6.284 -1.494 1.755
42 H9 H H9 N N N 0 5.045 -3.121 3.166
43 H10 H H10 N N N 0 2.63 -3.423 2.827
44 H11 H H11 N N N 0 0.492 0.245 1.205
45 H12 H H12 N N N 0 -1.883 -0.323 0.903
46 H13 H H13 N N N 0 -3.151 -2.558 -1.532
47 H15 H H15 N N N 0 -4.406 2.656 1.386
48 H16 H H16 N N N 0 -6.765 3.275 1.662
49 H17 H H17 N N N 0 -5.655 -1.805 -1.236
50 H18 H H18 N N N 0 -0.921 -2.424 -2.695
51 H19 H H19 N N N 0 1.453 -1.847 -2.395



2F4 : Chemical Bonds

Total Number of Bonds: 55
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C11 C10 C C sing 1.39 N Y
2 C11 C12 C C doub 1.38 N Y
3 C10 C09 C C doub 1.4 N Y
4 C06 C07 C C doub 1.38 N Y
5 C06 C05 C C sing 1.4 N Y
6 C07 N08 C N sing 1.32 N Y
7 C12 N13 C N sing 1.32 N Y
8 C09 C05 C C sing 1.48 N N
9 C09 C14 C C sing 1.4 N Y
10 C05 C04 C C doub 1.39 N Y
11 N08 C03 N C doub 1.33 N Y
12 N13 C14 N C doub 1.32 N Y
13 C14 O15 C O sing 1.36 N N
14 C04 C03 C C sing 1.39 N Y
15 O15 C16 O C sing 1.36 N N
16 C03 N02 C N sing 1.39 N N
17 C16 C17 C C doub 1.39 N Y
18 C16 C33 C C sing 1.39 N Y
19 N02 C01 N C sing 1.46 N N
20 C17 C18 C C sing 1.38 N Y
21 C33 C32 C C doub 1.38 N Y
22 C18 C19 C C doub 1.39 N Y
23 C32 C19 C C sing 1.39 N Y
24 C19 N20 C N sing 1.4 N N
25 N22 C21 N C doub 1.31 N Y
26 N22 C23 N C sing 1.36 N Y
27 N20 C21 N C sing 1.38 N N
28 C24 C23 C C doub 1.4 N Y
29 C24 C25 C C sing 1.38 N Y
30 C21 N31 C N sing 1.37 N Y
31 C23 C30 C C sing 1.4 N Y
32 C25 C26 C C doub 1.39 N Y
33 N31 C30 N C sing 1.39 N Y
34 C30 C28 C C doub 1.39 N Y
35 C26 C28 C C sing 1.38 N Y
36 C26 F27 C F sing 1.35 N N
37 C28 F29 C F sing 1.35 N N
38 C01 H1 C H sing 1.09 N N
39 C01 H2 C H sing 1.09 N N
40 C01 H3 C H sing 1.09 N N
41 N02 H4 N H sing 0.97 N N
42 C04 H5 C H sing 1.08 N N
43 C06 H6 C H sing 1.08 N N
44 C07 H7 C H sing 1.08 N N
45 C10 H8 C H sing 1.08 N N
46 C11 H9 C H sing 1.08 N N
47 C12 H10 C H sing 1.08 N N
48 C17 H11 C H sing 1.08 N N
49 C18 H12 C H sing 1.08 N N
50 N20 H13 N H sing 0.97 N N
51 C24 H15 C H sing 1.08 N N
52 C25 H16 C H sing 1.08 N N
53 N31 H17 N H sing 0.97 N N
54 C32 H18 C H sing 1.08 N N
55 C33 H19 C H sing 1.08 N N



2F4 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
2F4 4muw Open in New Window Bound ligand 2 1