Chemical Components in the PDB

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D04 : Summary

Code

D04

One-letter code

X

Molecule name

4-(4-cyclohexyl-1H-1,2,3-triazol-1-yl)-2,3,5,6-tetrafluorobenzenesulfonamide

Systematic names

ProgramVersionName
ACDLabs 12.01 4-(4-cyclohexyl-1H-1,2,3-triazol-1-yl)-2,3,5,6-tetrafluorobenzenesulfonamide
OpenEye OEToolkits 1.7.0 4-(4-cyclohexyl-1,2,3-triazol-1-yl)-2,3,5,6-tetrafluoro-benzenesulfonamide

Formula

C14 H14 F4 N4 O2 S

Formal charge

0

Molecular weight

378.345 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(c1c(F)c(F)c(c(F)c1F)n2nnc(c2)C3CCCCC3)N
SMILES CACTVS 3.370 N[S](=O)(=O)c1c(F)c(F)c(n2cc(nn2)C3CCCCC3)c(F)c1F
SMILES OpenEye OEToolkits 1.7.0 c1c(nnn1c2c(c(c(c(c2F)F)S(=O)(=O)N)F)F)C3CCCCC3
Canonical SMILES CACTVS 3.370 N[S](=O)(=O)c1c(F)c(F)c(n2cc(nn2)C3CCCCC3)c(F)c1F
Canonical SMILES OpenEye OEToolkits 1.7.0 c1c(nnn1c2c(c(c(c(c2F)F)S(=O)(=O)N)F)F)C3CCCCC3

IUPAC InChI

InChI=1S/C14H14F4N4O2S/c15-9-11(17)14(25(19,23)24)12(18)10(16)13(9)22-6-8(20-21-22)7-4-2-1-3-5-7/h6-7H,1-5H2,(H2,19,23,24)

IUPAC InChI key

RAGBVAFIIJNDRZ-UHFFFAOYSA-N
D04

wwPDB Information

Atom count

39 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-10-05

Last modified at

2011-10-14

Status

Released

Obsoleted

Not Assigned



D04 : Atoms of Molecule

Total Number of Atoms: 39
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 NAA N NAA N N N 0 5.136 0.817 -1.419
2 OAB O OAB N N N 0 5.31 -0.462 0.684
3 OAC O OAC N N N 0 4.645 1.947 0.72
4 FAD F FAD N N N 0 0.895 -2.836 -0.069
5 FAE F FAE N N N 0 -0.368 1.74 -0.008
6 FAF F FAF N N N 0 3.529 -2.105 0.038
7 FAG F FAG N N N 0 2.269 2.461 0.112
8 CAH C CAH N Y N 0 -2.173 -0.076 -0.124
9 CAI C CAI N N N 0 -6.756 1.622 0.34
10 CAJ C CAJ N N N 0 -6.669 0.318 1.136
11 CAK C CAK N N N 0 -6.25 1.384 -1.084
12 CAL C CAL N N N 0 -5.215 -0.154 1.184
13 CAM C CAM N N N 0 -4.795 0.911 -1.036
14 NAN N NAN N Y N 0 -2.845 -2.124 -0.208
15 NAO N NAO N Y N 0 -1.561 -2.131 -0.149
16 CAP C CAP N Y N 0 1.232 -1.528 -0.026
17 CAQ C CAQ N Y N 0 0.592 0.79 0.002
18 CAR C CAR N Y N 0 2.566 -1.158 0.028
19 CAS C CAS N Y N 0 1.927 1.155 0.063
20 CAT C CAT N Y N 0 -3.276 -0.858 -0.192
21 CAU C CAU N Y N 0 0.242 -0.554 -0.042
22 CAV C CAV N Y N 0 2.912 0.182 0.073
23 CAW C CAW N N N 0 -4.709 -0.392 -0.24
24 NAX N NAX N Y N 0 -1.11 -0.926 -0.103
25 SAY S SAY N N N 0 4.61 0.649 0.142
26 HNAA H HNAA N N N 0 6.055 1.074 -1.596
27 HNAB H HNAB N N N 0 4.527 0.656 -2.156
28 HAH H HAH N N N 0 -2.142 1.003 -0.098
29 HAI H HAI N N N 0 -7.792 1.958 0.305
30 HAIA H HAIA N N N 0 -6.142 2.383 0.821
31 HAJ H HAJ N N N 0 -7.03 0.488 2.151
32 HAJA H HAJA N N N 0 -7.283 -0.443 0.655
33 HAK H HAK N N N 0 -6.863 0.622 -1.566
34 HAKA H HAKA N N N 0 -6.312 2.312 -1.652
35 HAL H HAL N N N 0 -4.601 0.607 1.666
36 HALA H HALA N N N 0 -5.153 -1.083 1.752
37 HAM H HAM N N N 0 -4.435 0.742 -2.051
38 HAMA H HAMA N N N 0 -4.182 1.673 -0.555
39 HAW H HAW N N N 0 -5.322 -1.154 -0.721



D04 : Chemical Bonds

Total Number of Bonds: 41
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 NAA SAY N S sing 1.66 N N
2 NAA HNAA N H sing 0.97 N N
3 NAA HNAB N H sing 0.97 N N
4 SAY OAB S O doub 1.42 N N
5 OAC SAY O S doub 1.42 N N
6 FAD CAP F C sing 1.35 N N
7 FAE CAQ F C sing 1.35 N N
8 CAR FAF C F sing 1.35 N N
9 FAG CAS F C sing 1.35 N N
10 CAT CAH C C doub 1.35 N Y
11 CAH NAX C N sing 1.36 N Y
12 CAH HAH C H sing 1.08 N N
13 CAJ CAI C C sing 1.53 N N
14 CAI CAK C C sing 1.53 N N
15 CAI HAI C H sing 1.09 N N
16 CAI HAIA C H sing 1.09 N N
17 CAJ CAL C C sing 1.53 N N
18 CAJ HAJ C H sing 1.09 N N
19 CAJ HAJA C H sing 1.09 N N
20 CAM CAK C C sing 1.53 N N
21 CAK HAK C H sing 1.09 N N
22 CAK HAKA C H sing 1.09 N N
23 CAL CAW C C sing 1.53 N N
24 CAL HAL C H sing 1.09 N N
25 CAL HALA C H sing 1.09 N N
26 CAW CAM C C sing 1.53 N N
27 CAM HAM C H sing 1.09 N N
28 CAM HAMA C H sing 1.09 N N
29 CAT NAN C N sing 1.34 N Y
30 NAN NAO N N doub 1.29 N Y
31 NAX NAO N N sing 1.29 N Y
32 CAU CAP C C doub 1.39 N Y
33 CAP CAR C C sing 1.39 N Y
34 CAU CAQ C C sing 1.39 N Y
35 CAQ CAS C C doub 1.39 N Y
36 CAR CAV C C doub 1.38 N Y
37 CAS CAV C C sing 1.38 N Y
38 CAW CAT C C sing 1.51 N N
39 NAX CAU N C sing 1.4 N Y
40 CAV SAY C S sing 1.76 N N
41 CAW HAW C H sing 1.09 N N



D04 : Used in PDB Entries

Total Number of PDB Entries: 0
Ligand Code PDB Entry ID Type Total Distinct