Chemical Components in the PDB

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KB8 : Summary

Code

KB8

One-letter code

X

Molecule name

6-methyl-4-(piperazin-1-yl)-2-(trifluoromethyl)quinoline

Systematic names

ProgramVersionName
ACDLabs 12.01 6-methyl-4-(piperazin-1-yl)-2-(trifluoromethyl)quinoline
OpenEye OEToolkits 1.7.6 6-methyl-4-piperazin-1-yl-2-(trifluoromethyl)quinoline

Formula

C15 H16 F3 N3

Formal charge

0

Molecular weight

295.303 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 FC(F)(F)c1nc3c(c(c1)N2CCNCC2)cc(cc3)C
SMILES CACTVS 3.385 Cc1ccc2nc(cc(N3CCNCC3)c2c1)C(F)(F)F
SMILES OpenEye OEToolkits 1.7.6 Cc1ccc2c(c1)c(cc(n2)C(F)(F)F)N3CCNCC3
Canonical SMILES CACTVS 3.385 Cc1ccc2nc(cc(N3CCNCC3)c2c1)C(F)(F)F
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1ccc2c(c1)c(cc(n2)C(F)(F)F)N3CCNCC3

IUPAC InChI

InChI=1S/C15H16F3N3/c1-10-2-3-12-11(8-10)13(21-6-4-19-5-7-21)9-14(20-12)15(16,17)18/h2-3,8-9,19H,4-7H2,1H3

IUPAC InChI key

ZKHOZLXKYFBVMY-UHFFFAOYSA-N
KB8

wwPDB Information

Atom count

37 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-10-31

Last modified at

2015-02-13

Status

Released

Obsoleted

Not Assigned



KB8 : Atoms of Molecule

Total Number of Atoms: 37
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 FAB F FAB N N N 0 -3.58 1.17 -1.325
2 CAU C CAU N N N 0 -3.179 0.934 -0.005
3 FAC F FAC N N N 0 -3.019 2.155 0.659
4 FAD F FAD N N N 0 -4.154 0.172 0.649
5 CAP C CAP N Y N 0 -1.872 0.186 -0.003
6 CAG C CAG N Y N 0 -0.684 0.904 0.004
7 NAM N NAM N Y N 0 -1.888 -1.127 -0.001
8 CAR C CAR N Y N 0 -0.758 -1.844 0.001
9 CAF C CAF N Y N 0 -0.792 -3.249 0.002
10 CAE C CAE N Y N 0 0.373 -3.953 0.005
11 CAO C CAO N Y N 0 1.605 -3.303 0.006
12 CAA C CAA N N N 0 2.874 -4.115 0.009
13 CAH C CAH N Y N 0 1.676 -1.942 0.005
14 CAS C CAS N Y N 0 0.495 -1.187 0.002
15 CAQ C CAQ N Y N 0 0.527 0.228 0.006
16 NAN N NAN N N N 0 3.374 3.242 -0.014
17 NAT N NAT N N N 0 1.73 0.917 0.013
18 CAK C CAK N N N 0 1.842 1.771 1.204
19 CAI C CAI N N N 0 3.213 2.451 1.214
20 CAJ C CAJ N N N 0 3.262 2.388 -1.205
21 CAL C CAL N N N 0 1.891 1.708 -1.215
22 HAG H HAG N N N 0 -0.702 1.984 0.006
23 HAF H HAF N N N 0 -1.739 -3.768 0.002
24 HAE H HAE N N N 0 0.341 -5.032 0.005
25 HAA1 H HAA1 N N N 0 3.182 -4.312 -1.018
26 HAA2 H HAA2 N N N 0 3.659 -3.56 0.524
27 HAA3 H HAA3 N N N 0 2.7 -5.06 0.524
28 HAH H HAH N N N 0 2.637 -1.449 0.006
29 HAK1 H HAK1 N N N 0 1.06 2.53 1.182
30 HAK2 H HAK2 N N N 0 1.732 1.16 2.1
31 HAL1 H HAL1 N N N 0 1.817 1.052 -2.083
32 HAL2 H HAL2 N N N 0 1.109 2.466 -1.265
33 HAI1 H HAI1 N N N 0 3.287 3.107 2.082
34 HAI2 H HAI2 N N N 0 3.994 1.692 1.263
35 HAN H HAN N N N 0 2.707 3.998 -0.047
36 HAJ1 H HAJ1 N N N 0 3.372 2.998 -2.101
37 HAJ2 H HAJ2 N N N 0 4.044 1.629 -1.183



KB8 : Chemical Bonds

Total Number of Bonds: 39
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 FAB CAU F C sing 1.4 N N
2 CAU FAC C F sing 1.4 N N
3 CAU FAD C F sing 1.4 N N
4 CAU CAP C C sing 1.51 N N
5 CAP CAG C C doub 1.39 N Y
6 CAP NAM C N sing 1.31 N Y
7 CAG CAQ C C sing 1.39 N Y
8 NAM CAR N C doub 1.34 N Y
9 CAR CAF C C sing 1.41 N Y
10 CAR CAS C C sing 1.41 N Y
11 CAF CAE C C doub 1.36 N Y
12 CAE CAO C C sing 1.39 N Y
13 CAO CAA C C sing 1.51 N N
14 CAO CAH C C doub 1.36 N Y
15 CAH CAS C C sing 1.4 N Y
16 CAS CAQ C C doub 1.42 N Y
17 CAQ NAT C N sing 1.39 N N
18 NAT CAK N C sing 1.47 N N
19 NAT CAL N C sing 1.47 N N
20 CAK CAI C C sing 1.53 N N
21 CAI NAN C N sing 1.47 N N
22 NAN CAJ N C sing 1.47 N N
23 CAJ CAL C C sing 1.53 N N
24 CAG HAG C H sing 1.08 N N
25 CAF HAF C H sing 1.08 N N
26 CAE HAE C H sing 1.08 N N
27 CAA HAA1 C H sing 1.09 N N
28 CAA HAA2 C H sing 1.09 N N
29 CAA HAA3 C H sing 1.09 N N
30 CAH HAH C H sing 1.08 N N
31 CAK HAK1 C H sing 1.09 N N
32 CAK HAK2 C H sing 1.09 N N
33 CAL HAL1 C H sing 1.09 N N
34 CAL HAL2 C H sing 1.09 N N
35 CAI HAI1 C H sing 1.09 N N
36 CAI HAI2 C H sing 1.09 N N
37 NAN HAN N H sing 1.01 N N
38 CAJ HAJ1 C H sing 1.09 N N
39 CAJ HAJ2 C H sing 1.09 N N



KB8 : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
KB8 4d4v Open in New Window Bound ligand 1 1
KB8 8g67 Open in New Window Bound ligand 2 1