Chemical Components in the PDB

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F13 : Summary

Code

F13

One-letter code

X

Molecule name

3-fluoro-N-[3-(1H-tetrazol-5-yl)phenyl]benzamide

Systematic names

ProgramVersionName
ACDLabs 10.04 3-fluoro-N-[3-(1H-tetrazol-5-yl)phenyl]benzamide
OpenEye OEToolkits 1.5.0 3-fluoro-N-[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]benzamide

Formula

C14 H10 F N5 O

Formal charge

0

Molecular weight

283.261 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Fc1cccc(c1)C(=O)Nc2cccc(c2)c3nnnn3
SMILES CACTVS 3.341 Fc1cccc(c1)C(=O)Nc2cccc(c2)c3[nH]nnn3
SMILES OpenEye OEToolkits 1.5.0 c1cc(cc(c1)NC(=O)c2cccc(c2)F)c3[nH]nnn3
Canonical SMILES CACTVS 3.341 Fc1cccc(c1)C(=O)Nc2cccc(c2)c3[nH]nnn3
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(cc(c1)NC(=O)c2cccc(c2)F)c3[nH]nnn3

IUPAC InChI

InChI=1S/C14H10FN5O/c15-11-5-1-4-10(7-11)14(21)16-12-6-2-3-9(8-12)13-17-19-20-18-13/h1-8H,(H,16,21)(H,17,18,19,20)

IUPAC InChI key

GAKOBKPDJJGRIL-UHFFFAOYSA-N
F13

wwPDB Information

Atom count

31 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-02-03

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned



F13 : Atoms of Molecule

Total Number of Atoms: 31
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 F21 F F21 N N N 0 -5.447 2.257 0.55
2 C16 C C16 N Y N 0 -4.808 1.135 0.155
3 C15 C C15 N Y N 0 -3.456 0.988 0.4
4 C17 C C17 N Y N 0 -5.51 0.129 -0.491
5 C18 C C18 N Y N 0 -4.862 -1.023 -0.897
6 C19 C C19 N Y N 0 -3.511 -1.179 -0.662
7 C14 C C14 N Y N 0 -2.798 -0.173 -0.009
8 C13 C C13 N N N 0 -1.352 -0.337 0.25
9 O20 O O20 N N N 0 -0.733 0.54 0.821
10 N12 N N12 N N N 0 -0.72 -1.459 -0.145
11 C10 C C10 N Y N 0 0.667 -1.569 0.0
12 C9 C C9 N Y N 0 1.242 -2.804 0.271
13 C8 C C8 N Y N 0 2.612 -2.917 0.415
14 C7 C C7 N Y N 0 3.418 -1.804 0.29
15 C6 C C6 N Y N 0 2.85 -0.559 0.018
16 C11 C C11 N Y N 0 1.469 -0.445 -0.133
17 C4 C C4 N Y N 0 3.712 0.637 -0.117
18 N5 N N5 N Y N 0 3.312 1.865 -0.371
19 N1 N N1 N Y N 0 4.317 2.664 -0.422
20 N2 N N2 N Y N 0 5.413 2.02 -0.208
21 N3 N N3 N Y N 0 5.062 0.676 0.004
22 H15 H H15 N N N 0 -2.91 1.77 0.907
23 H17 H H17 N N N 0 -6.567 0.246 -0.677
24 H18 H H18 N N N 0 -5.415 -1.803 -1.399
25 H19 H H19 N N N 0 -3.007 -2.08 -0.981
26 HN12 H HN12 N N N 0 -1.226 -2.191 -0.531
27 H9 H H9 N N N 0 0.617 -3.679 0.371
28 H8 H H8 N N N 0 3.054 -3.88 0.627
29 H7 H H7 N N N 0 4.488 -1.896 0.404
30 H11 H H11 N N N 0 1.025 0.515 -0.35
31 HN3 H HN3 N N N 0 5.658 -0.066 0.194



F13 : Chemical Bonds

Total Number of Bonds: 33
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 F21 C16 F C sing 1.35 N N
2 C16 C15 C C doub 1.38 N Y
3 C16 C17 C C sing 1.39 N Y
4 C15 C14 C C sing 1.4 N Y
5 C17 C18 C C doub 1.38 N Y
6 C18 C19 C C sing 1.38 N Y
7 C19 C14 C C doub 1.4 N Y
8 C14 C13 C C sing 1.48 N N
9 C13 O20 C O doub 1.22 N N
10 C13 N12 C N sing 1.35 N N
11 N12 C10 N C sing 1.4 N N
12 C10 C9 C C doub 1.39 N Y
13 C10 C11 C C sing 1.39 N Y
14 C9 C8 C C sing 1.38 N Y
15 C8 C7 C C doub 1.38 N Y
16 C7 C6 C C sing 1.4 N Y
17 C6 C11 C C doub 1.39 N Y
18 C6 C4 C C sing 1.48 N Y
19 C4 N5 C N doub 1.32 N Y
20 C4 N3 C N sing 1.36 N Y
21 N5 N1 N N sing 1.28 N Y
22 N1 N2 N N doub 1.29 N Y
23 N2 N3 N N sing 1.41 N Y
24 C15 H15 C H sing 1.08 N N
25 C17 H17 C H sing 1.08 N N
26 C18 H18 C H sing 1.08 N N
27 C19 H19 C H sing 1.08 N N
28 N12 HN12 N H sing 0.97 N N
29 C9 H9 C H sing 1.08 N N
30 C8 H8 C H sing 1.08 N N
31 C7 H7 C H sing 1.08 N N
32 C11 H11 C H sing 1.08 N N
33 N3 HN3 N H sing 0.97 N N



F13 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
F13 3g35 Open in New Window Bound ligand 6 1