Chemical Components in the PDB

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F3F : Summary

Code

F3F

One-letter code

X

Molecule name

S-[5-(TRIFLUOROMETHYL)-4H-1,2,4-TRIAZOL-3-YL] 5-(PHENYLETHYNYL)FURAN-2-CARBOTHIOATE

Systematic names

ProgramVersionName
ACDLabs 10.04 S-[5-(trifluoromethyl)-4H-1,2,4-triazol-3-yl] 5-(phenylethynyl)furan-2-carbothioate
OpenEye OEToolkits 1.5.0 S-[[5-(trifluoromethyl)-4H-1,2,4-triazol-3-yl]] 5-(2-phenylethynyl)furan-2-carbothioate

Formula

C16 H8 F3 N3 O2 S

Formal charge

0

Molecular weight

363.314 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 FC(F)(F)c3nnc(SC(=O)c2oc(C#Cc1ccccc1)cc2)n3
SMILES CACTVS 3.341 FC(F)(F)c1[nH]c(SC(=O)c2oc(cc2)C#Cc3ccccc3)nn1
SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)C#Cc2ccc(o2)C(=O)Sc3[nH]c(nn3)C(F)(F)F
Canonical SMILES CACTVS 3.341 FC(F)(F)c1[nH]c(SC(=O)c2oc(cc2)C#Cc3ccccc3)nn1
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)C#Cc2ccc(o2)C(=O)Sc3[nH]c(nn3)C(F)(F)F

IUPAC InChI

InChI=1S/C16H8F3N3O2S/c17-16(18,19)14-20-15(22-21-14)25-13(23)12-9-8-11(24-12)7-6-10-4-2-1-3-5-10/h1-5,8-9H,(H,20,21,22)

IUPAC InChI key

VNGWUVBXUIDQTK-UHFFFAOYSA-N
F3F

wwPDB Information

Atom count

33 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-05-16

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned



F3F : Atoms of Molecule

Total Number of Atoms: 33
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 CAA C CAA N Y N 0 7.662 0.213 -0.001
2 CAB C CAB N Y N 0 8.889 -0.416 0.0
3 CAC C CAC N Y N 0 8.963 -1.798 0.0
4 CAD C CAD N Y N 0 7.807 -2.56 0.0
5 CAE C CAE N Y N 0 6.572 -1.946 0.005
6 CAF C CAF N Y N 0 6.49 -0.55 -0.001
7 OAM O OAM N Y N 0 1.691 0.651 0.0
8 CAG C CAG N N N 0 5.212 0.096 0.0
9 CAH C CAH N N N 0 4.164 0.625 0.0
10 CAI C CAI N Y N 0 2.885 1.27 0.0
11 CAJ C CAJ N Y N 0 2.669 2.635 0.0
12 OAY O OAY N N N 0 -1.528 2.215 0.0
13 CAK C CAK N Y N 0 1.286 2.827 -0.006
14 CAL C CAL N Y N 0 0.707 1.575 0.0
15 CAN C CAN N N N 0 -0.73 1.296 0.0
16 SAO S SAO N N N 0 -1.304 -0.37 0.001
17 CAP C CAP N Y N 0 -3.044 -0.094 0.001
18 NAT N NAT N Y N 0 -4.017 -1.051 0.001
19 CAS C CAS N Y N 0 -5.203 -0.373 0.001
20 CAU C CAU N N N 0 -6.581 -0.984 0.001
21 FAW F FAW N N N 0 -6.869 -1.484 1.275
22 NAQ N NAQ N Y N 0 -3.649 1.071 0.0
23 FAX F FAX N N N 0 -6.629 -2.026 -0.931
24 FAV F FAV N N N 0 -7.524 -0.008 -0.342
25 NAR N NAR N Y N 0 -4.923 0.9 -0.006
26 HAA H HAA N N N 0 7.607 1.291 -0.001
27 HAB H HAB N N N 0 9.796 0.171 0.0
28 HAC H HAC N N N 0 9.927 -2.285 0.0
29 HAD H HAD N N N 0 7.872 -3.638 -0.001
30 HAE H HAE N N N 0 5.671 -2.541 0.006
31 HAJ H HAJ N N N 0 3.425 3.406 0.0
32 HAK H HAK N N N 0 0.769 3.775 -0.007
33 HAT H HAT N N N 0 -3.893 -2.012 0.002



F3F : Chemical Bonds

Total Number of Bonds: 35
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 CAA CAB C C sing 1.38 N Y
2 CAA CAF C C doub 1.4 N Y
3 CAA HAA C H sing 1.08 N N
4 CAB CAC C C doub 1.38 N Y
5 CAB HAB C H sing 1.08 N N
6 CAC CAD C C sing 1.38 N Y
7 CAC HAC C H sing 1.08 N N
8 CAD CAE C C doub 1.38 N Y
9 CAD HAD C H sing 1.08 N N
10 CAE CAF C C sing 1.4 N Y
11 CAE HAE C H sing 1.08 N N
12 CAF CAG C C sing 1.43 N N
13 CAG CAH C C trip 1.17 N N
14 CAH CAI C C sing 1.43 N N
15 CAI OAM C O sing 1.34 N Y
16 CAI CAJ C C doub 1.38 N Y
17 OAM CAL O C sing 1.35 N Y
18 CAJ CAK C C sing 1.4 N Y
19 CAJ HAJ C H sing 1.08 N N
20 CAK CAL C C doub 1.38 N Y
21 CAK HAK C H sing 1.08 N N
22 CAL CAN C C sing 1.46 N N
23 CAN OAY C O doub 1.22 N N
24 CAN SAO C S sing 1.76 N N
25 SAO CAP S C sing 1.76 N N
26 CAP NAT C N sing 1.36 N Y
27 CAP NAQ C N doub 1.31 N Y
28 NAT CAS N C sing 1.37 N Y
29 NAT HAT N H sing 0.97 N N
30 CAS CAU C C sing 1.51 N N
31 CAS NAR C N doub 1.3 N Y
32 CAU FAW C F sing 1.4 N N
33 CAU FAX C F sing 1.4 N N
34 CAU FAV C F sing 1.4 N N
35 NAR NAQ N N sing 1.29 N Y



F3F : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
F3F 2gz8 Open in New Window Bound ligand 1 1