Chemical Components in the PDB

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XOW : Summary

Code

XOW

One-letter code

X

Molecule name

5-fluoro-2-({[(3M)-3-(1H-imidazol-2-yl)pyridin-2-yl]amino}methyl)phenol

Systematic names

ProgramVersionName
ACDLabs 12.01 5-fluoro-2-({[(3M)-3-(1H-imidazol-2-yl)pyridin-2-yl]amino}methyl)phenol
OpenEye OEToolkits 2.0.7 5-fluoranyl-2-[[[3-(1~{H}-imidazol-2-yl)pyridin-2-yl]amino]methyl]phenol

Formula

C15 H13 F N4 O

Formal charge

0

Molecular weight

284.288 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Fc1ccc(CNc2ncccc2c2ncc[NH]2)c(O)c1
SMILES CACTVS 3.385 Oc1cc(F)ccc1CNc2ncccc2c3[nH]ccn3
SMILES OpenEye OEToolkits 2.0.7 c1cc(c(nc1)NCc2ccc(cc2O)F)c3[nH]ccn3
Canonical SMILES CACTVS 3.385 Oc1cc(F)ccc1CNc2ncccc2c3[nH]ccn3
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(c(nc1)NCc2ccc(cc2O)F)c3[nH]ccn3

IUPAC InChI

InChI=1S/C15H13FN4O/c16-11-4-3-10(13(21)8-11)9-20-15-12(2-1-5-17-15)14-18-6-7-19-14/h1-8,21H,9H2,(H,17,20)(H,18,19)

IUPAC InChI key

MFPPUJHTLAJSCS-UHFFFAOYSA-N
XOW

wwPDB Information

Atom count

34 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-12-03

Last modified at

2023-12-08

Status

Released

Obsoleted

Not Assigned



XOW : Atoms of Molecule

Total Number of Atoms: 34
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 N1 N N1 N Y N 0 2.03 2.345 -0.146
2 N3 N N2 N Y N 0 3.348 -2.366 -0.058
3 C4 C C1 N Y N 0 4.092 0.531 -0.04
4 C5 C C2 N Y N 0 2.764 0.097 -0.051
5 C6 C C3 N Y N 0 2.444 -1.345 -0.005
6 C7 C C4 N N N 0 -0.655 1.633 -0.296
7 C8 C C5 N Y N 0 -1.991 0.936 -0.272
8 C10 C C6 N Y N 0 -3.868 0.011 -1.436
9 C13 C C7 N Y N 0 -2.569 0.586 0.94
10 C15 C C8 N Y N 0 1.334 -3.199 0.106
11 C1 C C9 N Y N 0 1.739 1.054 -0.106
12 C2 C C10 N Y N 0 3.277 2.776 -0.136
13 C3 C C11 N Y N 0 4.34 1.893 -0.084
14 N2 N N3 N N N 0 0.414 0.646 -0.118
15 C9 C C12 N Y N 0 -2.642 0.65 -1.456
16 C11 C C13 N Y N 0 -4.446 -0.344 -0.229
17 C12 C C14 N Y N 0 -3.799 -0.055 0.96
18 F F F1 N N N 0 -5.644 -0.968 -0.211
19 O O O1 N N N 0 -1.932 0.871 2.106
20 C14 C C15 N Y N 0 2.636 -3.535 0.013
21 N4 N N4 N Y N 0 1.24 -1.864 0.093
22 H1 H H1 N N N 0 4.311 -2.281 -0.136
23 H2 H H2 N N N 0 4.906 -0.178 0.002
24 H3 H H3 N N N 0 -0.526 2.139 -1.252
25 H4 H H4 N N N 0 -0.612 2.364 0.511
26 H5 H H5 N N N 0 -4.376 -0.211 -2.363
27 H6 H H6 N N N 0 0.507 -3.89 0.179
28 H7 H H7 N N N 0 3.471 3.838 -0.17
29 H8 H H8 N N N 0 5.354 2.262 -0.077
30 H9 H H9 N N N 0 0.194 -0.292 -0.009
31 H10 H H10 N N N 0 -2.193 0.926 -2.399
32 H11 H H11 N N N 0 -4.251 -0.328 1.902
33 H12 H H12 N N N 0 -2.155 1.737 2.474
34 H13 H H13 N N N 0 3.041 -4.536 -0.004



XOW : Chemical Bonds

Total Number of Bonds: 36
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 N3 C14 N C sing 1.37 N Y
2 N3 C6 N C sing 1.36 N Y
3 C4 C3 C C doub 1.39 N Y
4 C4 C5 C C sing 1.4 N Y
5 C3 C2 C C sing 1.38 N Y
6 C14 C15 C C doub 1.35 N Y
7 C6 C5 C C sing 1.48 N N
8 C6 N4 C N doub 1.31 N Y
9 C5 C1 C C doub 1.4 N Y
10 C2 N1 C N doub 1.32 N Y
11 C15 N4 C N sing 1.34 N Y
12 C1 N1 C N sing 1.32 N Y
13 C1 N2 C N sing 1.39 N N
14 N2 C7 N C sing 1.47 N N
15 O C13 O C sing 1.36 N N
16 C12 C13 C C doub 1.39 N Y
17 C12 C11 C C sing 1.38 N Y
18 C13 C8 C C sing 1.39 N Y
19 F C11 F C sing 1.35 N N
20 C11 C10 C C doub 1.38 N Y
21 C8 C7 C C sing 1.51 N N
22 C8 C9 C C doub 1.38 N Y
23 C10 C9 C C sing 1.38 N Y
24 N3 H1 N H sing 0.97 N N
25 C4 H2 C H sing 1.08 N N
26 C7 H3 C H sing 1.09 N N
27 C7 H4 C H sing 1.09 N N
28 C10 H5 C H sing 1.08 N N
29 C15 H6 C H sing 1.08 N N
30 C2 H7 C H sing 1.08 N N
31 C3 H8 C H sing 1.08 N N
32 N2 H9 N H sing 0.97 N N
33 C9 H10 C H sing 1.08 N N
34 C12 H11 C H sing 1.08 N N
35 O H12 O H sing 0.97 N N
36 C14 H13 C H sing 1.08 N N



XOW : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
XOW 8fbv Open in New Window Bound ligand 2 1