data_CM9
# 
_chem_comp.id                                    CM9 
_chem_comp.name                                  CIS-4-METHYL-N-[(1S)-3-(METHYLSULFANYL)-1-(PYRIDIN-4-YLCARBAMOYL)PROPYL]CYCLOHEXANECARBOXAMIDE 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             ? 
_chem_comp.formula                               "C18 H27 N3 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-08-12 
_chem_comp.pdbx_modified_date                    2009-01-16 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        349.491 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CM9 
_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        2W09 
_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 
CM9 O1   O1   O 0 1 N N N -18.385 0.336  68.850 -18.385 0.336  68.850 O1   CM9 1  
CM9 C8   C8   C 0 1 N N N -18.167 -0.447 69.744 -18.167 -0.447 69.744 C8   CM9 2  
CM9 C9   C9   C 0 1 N N N -19.393 -1.012 70.418 -19.393 -1.012 70.418 C9   CM9 3  
CM9 C10  C10  C 0 1 N N N -19.985 -0.187 71.550 -19.985 -0.187 71.550 C10  CM9 4  
CM9 C11  C11  C 0 1 N N N -21.175 -0.910 72.183 -21.175 -0.910 72.183 C11  CM9 5  
CM9 C12  C12  C 0 1 N N N -21.682 -2.108 71.381 -21.682 -2.108 71.381 C12  CM9 6  
CM9 C13  C13  C 0 1 N N N -22.804 -2.802 72.143 -22.804 -2.802 72.143 C13  CM9 7  
CM9 C14  C14  C 0 1 N N N -20.564 -3.111 71.080 -20.564 -3.111 71.080 C14  CM9 8  
CM9 C15  C15  C 0 1 N N N -19.203 -2.460 70.846 -19.203 -2.460 70.846 C15  CM9 9  
CM9 N3   N3   N 0 1 N N N -16.913 -0.822 70.060 -16.913 -0.822 70.060 N3   CM9 10 
CM9 C7   C7   C 0 1 N N S -15.797 -0.262 69.278 -15.797 -0.262 69.278 C7   CM9 11 
CM9 C16  C16  C 0 1 N N N -14.489 -0.322 70.068 -14.489 -0.322 70.068 C16  CM9 12 
CM9 C17  C17  C 0 1 N N N -14.399 0.889  71.000 -14.399 0.889  71.000 C17  CM9 13 
CM9 S    S    S 0 1 N N N -12.837 1.009  71.833 -12.837 1.009  71.833 S    CM9 14 
CM9 C18  C18  C 0 1 N N N -13.051 -0.182 73.118 -13.051 -0.182 73.118 C18  CM9 15 
CM9 C6   C6   C 0 1 N N N -15.710 -1.029 67.966 -15.710 -1.029 67.966 C6   CM9 16 
CM9 O2   O2   O 0 1 N N N -15.196 -0.536 66.972 -15.196 -0.536 66.972 O2   CM9 17 
CM9 N2   N2   N 0 1 N N N -16.261 -2.248 68.023 -16.261 -2.248 68.023 N2   CM9 18 
CM9 C5   C5   C 0 1 Y N N -16.417 -3.215 67.014 -16.417 -3.215 67.014 C5   CM9 19 
CM9 C1   C1   C 0 1 Y N N -15.833 -3.171 65.745 -15.833 -3.171 65.745 C1   CM9 20 
CM9 C2   C2   C 0 1 Y N N -16.101 -4.195 64.815 -16.101 -4.195 64.815 C2   CM9 21 
CM9 N1   N1   N 0 1 Y N N -16.938 -5.187 65.129 -16.938 -5.187 65.129 N1   CM9 22 
CM9 C3   C3   C 0 1 Y N N -17.495 -5.242 66.350 -17.495 -5.242 66.350 C3   CM9 23 
CM9 C4   C4   C 0 1 Y N N -17.258 -4.259 67.309 -17.258 -4.259 67.309 C4   CM9 24 
CM9 H9   H9   H 0 1 N N N -20.149 -0.964 69.620 -20.149 -0.964 69.620 H9   CM9 25 
CM9 H3   H3   H 0 1 N N N -16.743 -1.465 70.807 -16.743 -1.465 70.807 H3   CM9 26 
CM9 H101 H101 H 0 0 N N N -19.214 -0.025 72.317 -19.214 -0.025 72.317 H101 CM9 27 
CM9 H102 H102 H 0 0 N N N -20.331 0.775  71.143 -20.331 0.775  71.143 H102 CM9 28 
CM9 H151 H151 H 0 0 N N N -18.668 -3.007 70.056 -18.668 -3.007 70.056 H151 CM9 29 
CM9 H152 H152 H 0 0 N N N -18.620 -2.491 71.778 -18.620 -2.491 71.778 H152 CM9 30 
CM9 H111 H111 H 0 0 N N N -20.862 -1.274 73.173 -20.862 -1.274 73.173 H111 CM9 31 
CM9 H112 H112 H 0 0 N N N -22.001 -0.185 72.227 -22.001 -0.185 72.227 H112 CM9 32 
CM9 H12  H12  H 0 1 N N N -22.059 -1.729 70.420 -22.059 -1.729 70.420 H12  CM9 33 
CM9 H131 H131 H 0 0 N N N -22.492 -2.969 73.184 -22.492 -2.969 73.184 H131 CM9 34 
CM9 H132 H132 H 0 0 N N N -23.704 -2.169 72.127 -23.704 -2.169 72.127 H132 CM9 35 
CM9 H133 H133 H 0 0 N N N -23.027 -3.769 71.667 -23.027 -3.769 71.668 H133 CM9 36 
CM9 H141 H141 H 0 0 N N N -20.474 -3.791 71.940 -20.474 -3.791 71.940 H141 CM9 37 
CM9 H142 H142 H 0 0 N N N -20.838 -3.632 70.151 -20.838 -3.632 70.151 H142 CM9 38 
CM9 H7   H7   H 0 1 N N N -15.976 0.802  69.064 -15.976 0.802  69.064 H7   CM9 39 
CM9 H161 H161 H 0 0 N N N -14.463 -1.246 70.664 -14.463 -1.246 70.664 H161 CM9 40 
CM9 H162 H162 H 0 0 N N N -13.639 -0.311 69.370 -13.639 -0.311 69.370 H162 CM9 41 
CM9 H171 H171 H 0 0 N N N -14.541 1.799  70.399 -14.541 1.799  70.399 H171 CM9 42 
CM9 H172 H172 H 0 0 N N N -15.176 0.772  71.770 -15.176 0.772  71.770 H172 CM9 43 
CM9 H181 H181 H 0 0 N N N -13.096 -1.190 72.680 -13.095 -1.190 72.680 H181 CM9 44 
CM9 H182 H182 H 0 0 N N N -12.204 -0.123 73.817 -12.204 -0.123 73.817 H182 CM9 45 
CM9 H183 H183 H 0 0 N N N -13.987 0.025  73.657 -13.987 0.025  73.657 H183 CM9 46 
CM9 H2   H2   H 0 1 N N N -16.616 -2.511 68.920 -16.616 -2.511 68.920 H2   CM9 47 
CM9 H1   H1   H 0 1 N N N -15.178 -2.355 65.478 -15.178 -2.355 65.478 H1   CM9 48 
CM9 H4   H4   H 0 1 N N N -17.733 -4.318 68.277 -17.733 -4.318 68.277 H4   CM9 49 
CM9 HA   HA   H 0 1 N N N -15.628 -4.178 63.844 -15.628 -4.177 63.844 HA   CM9 50 
CM9 HB   HB   H 0 1 N N N -18.144 -6.070 66.595 -18.144 -6.070 66.595 HB   CM9 51 
# 
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 
CM9 O1  C8   DOUB N N 1  
CM9 C8  C9   SING N N 2  
CM9 C8  N3   SING N N 3  
CM9 C9  C10  SING N N 4  
CM9 C9  C15  SING N N 5  
CM9 C10 C11  SING N N 6  
CM9 C11 C12  SING N N 7  
CM9 C12 C13  SING N N 8  
CM9 C12 C14  SING N N 9  
CM9 C14 C15  SING N N 10 
CM9 N3  C7   SING N N 11 
CM9 C7  C16  SING N N 12 
CM9 C7  C6   SING N N 13 
CM9 C16 C17  SING N N 14 
CM9 C17 S    SING N N 15 
CM9 S   C18  SING N N 16 
CM9 C6  O2   DOUB N N 17 
CM9 C6  N2   SING N N 18 
CM9 N2  C5   SING N N 19 
CM9 C5  C1   SING N N 20 
CM9 C5  C4   DOUB N N 21 
CM9 C1  C2   DOUB N N 22 
CM9 C2  N1   SING N N 23 
CM9 N1  C3   DOUB N N 24 
CM9 C3  C4   SING N N 25 
CM9 C9  H9   SING N N 26 
CM9 N3  H3   SING N N 27 
CM9 C10 H101 SING N N 28 
CM9 C10 H102 SING N N 29 
CM9 C15 H151 SING N N 30 
CM9 C15 H152 SING N N 31 
CM9 C11 H111 SING N N 32 
CM9 C11 H112 SING N N 33 
CM9 C12 H12  SING N N 34 
CM9 C13 H131 SING N N 35 
CM9 C13 H132 SING N N 36 
CM9 C13 H133 SING N N 37 
CM9 C14 H141 SING N N 38 
CM9 C14 H142 SING N N 39 
CM9 C7  H7   SING N N 40 
CM9 C16 H161 SING N N 41 
CM9 C16 H162 SING N N 42 
CM9 C17 H171 SING Y N 43 
CM9 C17 H172 SING Y N 44 
CM9 C18 H181 SING Y N 45 
CM9 C18 H182 SING N N 46 
CM9 C18 H183 SING Y N 47 
CM9 N2  H2   SING N N 48 
CM9 C1  H1   SING Y N 49 
CM9 C4  H4   SING Y N 50 
CM9 C2  HA   SING N N 51 
CM9 C3  HB   SING N N 52 
# 
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 
CM9 SMILES           ACDLabs              10.04 O=C(Nc1ccncc1)C(NC(=O)C2CCC(C)CC2)CCSC                                                                                                                                             
CM9 InChI            InChI                1.02b InChI=1/C18H27N3O2S/c1-13-3-5-14(6-4-13)17(22)21-16(9-12-24-2)18(23)20-15-7-10-19-11-8-15/h7-8,10-11,13-14,16H,3-6,9,12H2,1-2H3,(H,21,22)(H,19,20,23)/t13-,14+,16-/m0/s1/f/h20-21H 
CM9 InChIKey         InChI                1.02b OCZKGSPGDOPDAI-NZEGYHCHDZ                                                                                                                                                          
CM9 SMILES_CANONICAL CACTVS               3.341 CSCC[C@H](NC(=O)[C@@H]1CC[C@H](C)CC1)C(=O)Nc2ccncc2                                                                                                                                
CM9 SMILES           CACTVS               3.341 CSCC[CH](NC(=O)[CH]1CC[CH](C)CC1)C(=O)Nc2ccncc2                                                                                                                                    
CM9 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC1CCC(CC1)C(=O)N[C@@H](CCSC)C(=O)Nc2ccncc2                                                                                                                                        
CM9 SMILES           "OpenEye OEToolkits" 1.5.0 CC1CCC(CC1)C(=O)NC(CCSC)C(=O)Nc2ccncc2                                                                                                                                             
# 
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 
CM9 "SYSTEMATIC NAME" ACDLabs              10.04 cis-4-methyl-N-[(1S)-3-(methylsulfanyl)-1-(pyridin-4-ylcarbamoyl)propyl]cyclohexanecarboxamide    
CM9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 4-methyl-N-[(2S)-4-methylsulfanyl-1-oxo-1-(pyridin-4-ylamino)butan-2-yl]cyclohexane-1-carboxamide 
# 
