data_SKO
# 
_chem_comp.id                                    SKO 
_chem_comp.name                                  "N'-[6-[2-(6-AZANYL-4-METHYL-PYRIDIN-2-YL)ETHYL]PYRIDIN-2-YL]-N,N'-DIMETHYL-ETHANE-1,2-DIAMINE" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H25 N5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2015-03-22 
_chem_comp.pdbx_modified_date                    2015-06-19 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        299.414 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     SKO 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        4UGI 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
SKO N02  N02  N 0 1 N N N 1.571  17.478 27.503 4.674  -0.244 -2.623 N02  SKO 1  
SKO C02  C02  C 0 1 Y N N 2.478  17.847 26.566 4.241  -0.194 -1.303 C02  SKO 2  
SKO C03  C03  C 0 1 Y N N 2.250  18.954 25.749 5.157  -0.363 -0.270 C03  SKO 3  
SKO C04  C04  C 0 1 Y N N 3.206  19.300 24.802 4.713  -0.311 1.039  C04  SKO 4  
SKO C07  C07  C 0 1 N N N 2.992  20.487 23.898 5.674  -0.488 2.186  C07  SKO 5  
SKO C05  C05  C 0 1 Y N N 4.373  18.550 24.704 3.362  -0.091 1.272  C05  SKO 6  
SKO N01  N01  N 0 1 Y N N 3.612  17.108 26.439 2.961  0.019  -1.040 N01  SKO 7  
SKO C06  C06  C 0 1 Y N N 4.557  17.444 25.538 2.508  0.068  0.199  C06  SKO 8  
SKO C08  C08  C 0 1 N N N 5.801  16.594 25.446 1.040  0.306  0.445  C08  SKO 9  
SKO C09  C09  C 0 1 N N N 5.465  15.358 24.610 0.605  1.588  -0.268 C09  SKO 10 
SKO C12  C12  C 0 1 Y N N 5.666  15.732 23.162 -0.863 1.826  -0.022 C12  SKO 11 
SKO C13  C13  C 0 1 Y N N 4.681  16.429 22.460 -1.277 3.030  0.513  C13  SKO 12 
SKO C14  C14  C 0 1 Y N N 4.892  16.802 21.139 -2.630 3.244  0.737  C14  SKO 13 
SKO C15  C15  C 0 1 Y N N 6.111  16.453 20.568 -3.521 2.236  0.414  C15  SKO 14 
SKO N11  N11  N 0 1 Y N N 6.829  15.390 22.565 -1.735 0.884  -0.325 N11  SKO 15 
SKO C16  C16  C 0 1 Y N N 7.059  15.732 21.285 -3.033 1.049  -0.121 C16  SKO 16 
SKO N17  N17  N 0 1 N N N 8.257  15.361 20.666 -3.917 0.027  -0.450 N17  SKO 17 
SKO C17  C17  C 0 1 N N N 8.644  16.023 19.428 -5.361 0.243  -0.335 C17  SKO 18 
SKO C18  C18  C 0 1 N N N 9.084  14.295 21.233 -3.404 -1.265 -0.911 C18  SKO 19 
SKO C19  C19  C 0 1 N N N 8.781  13.000 20.467 -3.188 -2.186 0.291  C19  SKO 20 
SKO N20  N20  N 0 1 N N N 7.367  12.620 20.649 -2.673 -3.482 -0.171 N20  SKO 21 
SKO C21  C21  C 0 1 N N N 7.204  11.176 20.372 -2.453 -4.395 0.959  C21  SKO 22 
SKO H021 H021 H 0 0 N N N 1.901  16.666 27.985 5.611  -0.396 -2.820 H021 SKO 23 
SKO H022 H022 H 0 0 N N N 1.444  18.225 28.156 4.037  -0.131 -3.346 H022 SKO 24 
SKO H03  H03  H 0 1 N N N 1.344  19.533 25.851 6.202  -0.532 -0.487 H03  SKO 25 
SKO H071 H071 H 0 0 N N N 3.400  21.390 24.375 6.073  0.483  2.480  H071 SKO 26 
SKO H072 H072 H 0 0 N N N 3.505  20.315 22.940 5.152  -0.936 3.031  H072 SKO 27 
SKO H073 H073 H 0 0 N N N 1.915  20.622 23.719 6.492  -1.138 1.878  H073 SKO 28 
SKO H05  H05  H 0 1 N N N 5.134  18.821 23.987 2.983  -0.045 2.282  H05  SKO 29 
SKO H081 H081 H 0 0 N N N 6.608  17.164 24.963 0.466  -0.537 0.061  H081 SKO 30 
SKO H082 H082 H 0 0 N N N 6.120  16.288 26.453 0.864  0.408  1.516  H082 SKO 31 
SKO H091 H091 H 0 0 N N N 6.132  14.527 24.881 1.180  2.431  0.116  H091 SKO 32 
SKO H092 H092 H 0 0 N N N 4.420  15.060 24.781 0.782  1.485  -1.339 H092 SKO 33 
SKO H13  H13  H 0 1 N N N 3.750  16.679 22.947 -0.556 3.796  0.755  H13  SKO 34 
SKO H14  H14  H 0 1 N N N 4.141  17.340 20.579 -2.979 4.177  1.155  H14  SKO 35 
SKO H15  H15  H 0 1 N N N 6.325  16.747 19.551 -4.580 2.369  0.576  H15  SKO 36 
SKO H171 H171 H 0 0 N N N 9.604  15.615 19.078 -5.747 0.632  -1.278 H171 SKO 37 
SKO H172 H172 H 0 0 N N N 7.872  15.851 18.663 -5.853 -0.702 -0.104 H172 SKO 38 
SKO H173 H173 H 0 0 N N N 8.748  17.103 19.607 -5.560 0.960  0.462  H173 SKO 39 
SKO H181 H181 H 0 0 N N N 10.148 14.552 21.126 -4.123 -1.720 -1.592 H181 SKO 40 
SKO H182 H182 H 0 0 N N N 8.844  14.163 22.298 -2.457 -1.116 -1.430 H182 SKO 41 
SKO H191 H191 H 0 0 N N N 8.981  13.156 19.397 -2.468 -1.732 0.972  H191 SKO 42 
SKO H192 H192 H 0 0 N N N 9.426  12.194 20.847 -4.135 -2.336 0.810  H192 SKO 43 
SKO H20  H20  H 0 1 N N N 7.089  12.812 21.590 -3.292 -3.894 -0.854 H20  SKO 44 
SKO H211 H211 H 0 0 N N N 6.150  10.893 20.508 -1.728 -3.956 1.644  H211 SKO 45 
SKO H212 H212 H 0 0 N N N 7.510  10.965 19.337 -3.395 -4.559 1.482  H212 SKO 46 
SKO H213 H213 H 0 0 N N N 7.831  10.597 21.065 -2.072 -5.346 0.588  H213 SKO 47 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
SKO N02 C02  SING N N 1  
SKO C02 C03  SING Y N 2  
SKO C02 N01  DOUB Y N 3  
SKO C03 C04  DOUB Y N 4  
SKO C04 C07  SING N N 5  
SKO C04 C05  SING Y N 6  
SKO C05 C06  DOUB Y N 7  
SKO N01 C06  SING Y N 8  
SKO C06 C08  SING N N 9  
SKO C08 C09  SING N N 10 
SKO C09 C12  SING N N 11 
SKO C12 C13  SING Y N 12 
SKO C12 N11  DOUB Y N 13 
SKO C13 C14  DOUB Y N 14 
SKO C14 C15  SING Y N 15 
SKO C15 C16  DOUB Y N 16 
SKO N11 C16  SING Y N 17 
SKO C16 N17  SING N N 18 
SKO N17 C17  SING N N 19 
SKO N17 C18  SING N N 20 
SKO C18 C19  SING N N 21 
SKO C19 N20  SING N N 22 
SKO N20 C21  SING N N 23 
SKO N02 H021 SING N N 24 
SKO N02 H022 SING N N 25 
SKO C03 H03  SING N N 26 
SKO C07 H071 SING N N 27 
SKO C07 H072 SING N N 28 
SKO C07 H073 SING N N 29 
SKO C05 H05  SING N N 30 
SKO C08 H081 SING N N 31 
SKO C08 H082 SING N N 32 
SKO C09 H091 SING N N 33 
SKO C09 H092 SING N N 34 
SKO C13 H13  SING N N 35 
SKO C14 H14  SING N N 36 
SKO C15 H15  SING N N 37 
SKO C17 H171 SING N N 38 
SKO C17 H172 SING N N 39 
SKO C17 H173 SING N N 40 
SKO C18 H181 SING N N 41 
SKO C18 H182 SING N N 42 
SKO C19 H191 SING N N 43 
SKO C19 H192 SING N N 44 
SKO N20 H20  SING N N 45 
SKO C21 H211 SING N N 46 
SKO C21 H212 SING N N 47 
SKO C21 H213 SING N N 48 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
SKO InChI            InChI                1.03  "InChI=1S/C17H25N5/c1-13-11-15(20-16(18)12-13)8-7-14-5-4-6-17(21-14)22(3)10-9-19-2/h4-6,11-12,19H,7-10H2,1-3H3,(H2,18,20)" 
SKO InChIKey         InChI                1.03  AVQUEPVPLWZPMB-UHFFFAOYSA-N                                                                                                
SKO SMILES_CANONICAL CACTVS               3.385 "CNCCN(C)c1cccc(CCc2cc(C)cc(N)n2)n1"                                                                                       
SKO SMILES           CACTVS               3.385 "CNCCN(C)c1cccc(CCc2cc(C)cc(N)n2)n1"                                                                                       
SKO SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1cc(nc(c1)N)CCc2cccc(n2)N(C)CCNC"                                                                                       
SKO SMILES           "OpenEye OEToolkits" 1.7.6 "Cc1cc(nc(c1)N)CCc2cccc(n2)N(C)CCNC"                                                                                       
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
SKO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N'-[6-[2-(6-azanyl-4-methyl-pyridin-2-yl)ethyl]pyridin-2-yl]-N,N'-dimethyl-ethane-1,2-diamine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
SKO "Create component" 2015-03-22 EBI  
SKO "Initial release"  2015-06-24 RCSB 
# 
