Chemical Components in the PDB

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FTA : Summary

Code

FTA

One-letter code

X

Molecule name

3-(4-PHENYLAMINO-PHENYLAMINO)-2-(1H-TETRAZOL-5-YL)-ACRYLONITRILE

Systematic names

ProgramVersionName
ACDLabs 10.04 (2Z)-3-{[4-(phenylamino)phenyl]amino}-2-(2H-tetrazol-5-yl)prop-2-enenitrile
OpenEye OEToolkits 1.5.0 (Z)-3-[(4-phenylazanylphenyl)amino]-2-(2H-1,2,3,4-tetrazol-5-yl)prop-2-enenitrile

Formula

C16 H13 N7

Formal charge

0

Molecular weight

303.321 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 N#C\C(=C\Nc2ccc(Nc1ccccc1)cc2)c3nnnn3
SMILES CACTVS 3.341 N#CC(=CNc1ccc(Nc2ccccc2)cc1)c3n[nH]nn3
SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)Nc2ccc(cc2)NC=C(C#N)c3n[nH]nn3
Canonical SMILES CACTVS 3.341 N#C/C(=C/Nc1ccc(Nc2ccccc2)cc1)c3n[nH]nn3
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)Nc2ccc(cc2)N\C=C(\C#N)/c3n[nH]nn3

IUPAC InChI

InChI=1S/C16H13N7/c17-10-12(16-20-22-23-21-16)11-18-13-6-8-15(9-7-13)19-14-4-2-1-3-5-14/h1-9,11,18-19H,(H,20,21,22,23)/b12-11-

IUPAC InChI key

FLPLCJJGNZGOAW-QXMHVHEDSA-N
FTA

wwPDB Information

Atom count

36 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-07-21

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned



FTA : Atoms of Molecule

Total Number of Atoms: 36
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 N8 N N8 N N N 0 3.737 1.363 -0.541
2 C24 C C24 N Y N 0 4.67 0.416 -0.112
3 C26 C C26 N Y N 0 5.943 0.39 -0.67
4 C28 C C28 N Y N 0 6.863 -0.548 -0.244
5 C30 C C30 N Y N 0 6.519 -1.46 0.737
6 C29 C C29 N Y N 0 5.253 -1.437 1.294
7 C27 C C27 N Y N 0 4.33 -0.499 0.877
8 C7 C C7 N Y N 0 2.368 1.104 -0.413
9 C6 C C6 N Y N 0 1.485 2.146 -0.159
10 C4 C C4 N Y N 0 0.135 1.891 -0.032
11 C5 C C5 N Y N 0 1.892 -0.195 -0.54
12 C3 C C3 N Y N 0 0.542 -0.451 -0.408
13 C2 C C2 N Y N 0 -0.341 0.592 -0.159
14 N1 N N1 N N N 0 -1.71 0.333 -0.03
15 C17 C C17 N N N 0 -2.179 -0.946 -0.154
16 C14 C C14 N N N 0 -3.518 -1.183 -0.146
17 C18 C C18 N N N 0 -4.013 -2.504 -0.392
18 N21 N N21 N N N 0 -4.406 -3.552 -0.588
19 C13 C C13 N Y N 0 -4.466 -0.072 0.113
20 N15 N N15 N Y N 0 -5.775 -0.178 0.253
21 N19 N N19 N Y N 0 -6.244 1.126 0.481
22 N20 N N20 N Y N 0 -5.219 1.907 0.465
23 N16 N N16 N Y N 0 -4.153 1.22 0.254
24 H8 H H8 N N N 0 4.039 2.2 -0.928
25 H26 H H26 N N N 0 6.212 1.101 -1.437
26 H28 H H28 N N N 0 7.852 -0.569 -0.677
27 H6 H H6 N N N 0 1.856 3.156 -0.06
28 H30 H H30 N N N 0 7.24 -2.193 1.068
29 H29 H H29 N N N 0 4.988 -2.151 2.06
30 H27 H H27 N N N 0 3.342 -0.481 1.312
31 H4 H H4 N N N 0 -0.552 2.701 0.166
32 H5 H H5 N N N 0 2.579 -1.005 -0.738
33 H3 H H3 N N N 0 0.172 -1.461 -0.506
34 H1 H H1 N N N 0 -2.327 1.06 0.148
35 H17 H H17 N N N 0 -1.486 -1.767 -0.26
36 H19 H H19 N N N 0 -7.166 1.39 0.625



FTA : Chemical Bonds

Total Number of Bonds: 38
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 N8 C24 N C sing 1.4 N N
2 N8 C7 N C sing 1.4 N N
3 N8 H8 N H sing 0.97 N N
4 C24 C26 C C doub 1.39 N Y
5 C24 C27 C C sing 1.39 N Y
6 C26 C28 C C sing 1.38 N Y
7 C26 H26 C H sing 1.08 N N
8 C28 C30 C C doub 1.38 N Y
9 C28 H28 C H sing 1.08 N N
10 C30 C29 C C sing 1.38 N Y
11 C30 H30 C H sing 1.08 N N
12 C29 C27 C C doub 1.38 N Y
13 C29 H29 C H sing 1.08 N N
14 C27 H27 C H sing 1.08 N N
15 C7 C6 C C doub 1.39 N Y
16 C7 C5 C C sing 1.39 N Y
17 C6 C4 C C sing 1.38 N Y
18 C6 H6 C H sing 1.08 N N
19 C4 C2 C C doub 1.39 N Y
20 C4 H4 C H sing 1.08 N N
21 C5 C3 C C doub 1.38 N Y
22 C5 H5 C H sing 1.08 N N
23 C3 C2 C C sing 1.39 N Y
24 C3 H3 C H sing 1.08 N N
25 C2 N1 C N sing 1.4 N N
26 N1 C17 N C sing 1.37 N N
27 N1 H1 N H sing 0.97 N N
28 C17 C14 C C doub 1.36 Z N
29 C17 H17 C H sing 1.08 N N
30 C14 C18 C C sing 1.43 N N
31 C14 C13 C C sing 1.48 N N
32 C18 N21 C N trip 1.14 N N
33 C13 N15 C N doub 1.32 N Y
34 C13 N16 C N sing 1.34 N Y
35 N15 N19 N N sing 1.4 N Y
36 N19 N20 N N sing 1.29 N Y
37 N19 H19 N H sing 0.97 N N
38 N20 N16 N N doub 1.29 N Y



FTA : Used in PDB Entries

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