data_YM2
# 
_chem_comp.id                                    YM2 
_chem_comp.name                                  "1-[(3S)-5-[4-[(E)-ETHOXYIMINOMETHYL]PHENOXY]-3-METHYL-PENTYL]-3-PYRIDIN-4-YL-IMIDAZOLIDIN-2-ONE" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H30 N4 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-11-06 
_chem_comp.pdbx_modified_date                    2014-09-05 
_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                        410.509 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     YM2 
_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        4CDU 
_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 
YM2 CAA  CAA  C 0 1 N N N 95.132  260.814 105.004 11.865  0.005  -2.252 CAA  YM2 1  
YM2 CAM  CAM  C 0 1 N N N 96.202  261.665 104.317 10.354  -0.162 -2.073 CAM  YM2 2  
YM2 OAV  OAV  O 0 1 N N N 97.436  261.520 105.023 9.960   0.388  -0.815 OAV  YM2 3  
YM2 NAT  NAT  N 0 1 N N N 98.539  261.377 104.074 8.573   0.284  -0.550 NAT  YM2 4  
YM2 CAD  CAD  C 0 1 N N N 99.676  262.020 104.374 8.090   0.746  0.558  CAD  YM2 5  
YM2 CAY  CAY  C 0 1 Y N N 100.706 261.863 103.454 6.644   0.637  0.834  CAY  YM2 6  
YM2 CAJ  CAJ  C 0 1 Y N N 100.518 261.084 102.319 6.120   1.135  2.030  CAJ  YM2 7  
YM2 CAL  CAL  C 0 1 Y N N 101.565 260.916 101.420 4.770   1.032  2.283  CAL  YM2 8  
YM2 CAI  CAI  C 0 1 Y N N 101.935 262.474 103.678 5.795   0.041  -0.102 CAI  YM2 9  
YM2 CAK  CAK  C 0 1 Y N N 102.985 262.294 102.785 4.446   -0.058 0.160  CAK  YM2 10 
YM2 CAZ  CAZ  C 0 1 Y N N 102.804 261.499 101.659 3.930   0.433  1.353  CAZ  YM2 11 
YM2 OAW  OAW  O 0 1 N N N 103.871 261.096 100.918 2.600   0.333  1.607  OAW  YM2 12 
YM2 CAN  CAN  C 0 1 N N N 105.079 261.771 101.277 1.794   -0.294 0.607  CAN  YM2 13 
YM2 CAO  CAO  C 0 1 N N N 106.144 261.404 100.244 0.335   -0.315 1.068  CAO  YM2 14 
YM2 CBB  CBB  C 0 1 N N S 107.410 262.212 100.527 -0.528  -0.986 -0.003 CBB  YM2 15 
YM2 CAB  CAB  C 0 1 N N N 108.139 261.599 101.724 -0.125  -2.455 -0.136 CAB  YM2 16 
YM2 CAP  CAP  C 0 1 N N N 108.317 262.135 99.299  -2.002  -0.896 0.400  CAP  YM2 17 
YM2 CAQ  CAQ  C 0 1 N N N 109.329 263.280 99.360  -2.873  -1.454 -0.726 CAQ  YM2 18 
YM2 NBC  NBC  N 0 1 N N N 110.223 263.259 98.181  -4.284  -1.369 -0.340 NBC  YM2 19 
YM2 CAX  CAX  C 0 1 N N N 110.516 264.287 97.387  -5.093  -0.329 -0.582 CAX  YM2 20 
YM2 OAC  OAC  O 0 1 N N N 110.035 265.409 97.540  -4.727  0.675  -1.162 OAC  YM2 21 
YM2 CAR  CAR  C 0 1 N N N 110.788 262.032 97.582  -5.039  -2.413 0.368  CAR  YM2 22 
YM2 CAS  CAS  C 0 1 N N N 111.912 262.618 96.728  -6.450  -1.812 0.517  CAS  YM2 23 
YM2 NBD  NBD  N 0 1 N N N 111.391 263.972 96.432  -6.342  -0.495 -0.128 NBD  YM2 24 
YM2 CBA  CBA  C 0 1 Y N N 111.866 264.755 95.465  -7.377  0.433  -0.249 CBA  YM2 25 
YM2 CAG  CAG  C 0 1 Y N N 112.885 264.287 94.642  -7.169  1.657  -0.884 CAG  YM2 26 
YM2 CAE  CAE  C 0 1 Y N N 113.453 265.117 93.682  -8.218  2.547  -0.983 CAE  YM2 27 
YM2 NAU  NAU  N 0 1 Y N N 112.998 266.433 93.540  -9.404  2.253  -0.486 NAU  YM2 28 
YM2 CAF  CAF  C 0 1 Y N N 111.992 266.910 94.389  -9.641  1.105  0.122  CAF  YM2 29 
YM2 CAH  CAH  C 0 1 Y N N 111.439 266.073 95.351  -8.646  0.159  0.257  CAH  YM2 30 
YM2 HAA1 HAA1 H 0 0 N N N 94.178  260.920 104.467 12.119  1.065  -2.224 HAA1 YM2 31 
YM2 HAA2 HAA2 H 0 0 N N N 95.442  259.759 104.996 12.386  -0.515 -1.449 HAA2 YM2 32 
YM2 HAA3 HAA3 H 0 0 N N N 95.007  261.152 106.043 12.165  -0.415 -3.212 HAA3 YM2 33 
YM2 HAM1 HAM1 H 0 0 N N N 96.330  261.328 103.278 9.833   0.358  -2.877 HAM1 YM2 34 
YM2 HAM2 HAM2 H 0 0 N N N 95.894  262.721 104.325 10.100  -1.222 -2.102 HAM2 YM2 35 
YM2 HAD1 HAD1 H 0 0 N N N 99.784  262.618 105.267 8.744   1.211  1.281  HAD1 YM2 36 
YM2 HAJ  HAJ  H 0 1 N N N 99.564  260.612 102.136 6.773   1.600  2.754  HAJ  YM2 37 
YM2 HAI  HAI  H 0 1 N N N 102.075 263.093 104.552 6.196   -0.341 -1.029 HAI  YM2 38 
YM2 HAL  HAL  H 0 1 N N N 101.414 260.327 100.527 4.364   1.416  3.207  HAL  YM2 39 
YM2 HAK  HAK  H 0 1 N N N 103.938 262.770 102.965 3.789   -0.518 -0.563 HAK  YM2 40 
YM2 HAN1 HAN1 H 0 0 N N N 104.915 262.859 101.275 1.872   0.265  -0.326 HAN1 YM2 41 
YM2 HAN2 HAN2 H 0 0 N N N 105.403 261.451 102.278 2.139   -1.315 0.449  HAN2 YM2 42 
YM2 HAO1 HAO1 H 0 0 N N N 106.369 260.329 100.312 0.256   -0.873 2.000  HAO1 YM2 43 
YM2 HAO2 HAO2 H 0 0 N N N 105.775 261.638 99.235  -0.011  0.707  1.226  HAO2 YM2 44 
YM2 HBB  HBB  H 0 1 N N N 107.150 263.260 100.739 -0.381  -0.481 -0.957 HBB  YM2 45 
YM2 HAB1 HAB1 H 0 0 N N N 109.052 262.176 101.933 -0.272  -2.961 0.819  HAB1 YM2 46 
YM2 HAB2 HAB2 H 0 0 N N N 107.481 261.622 102.605 -0.740  -2.933 -0.898 HAB2 YM2 47 
YM2 HAB3 HAB3 H 0 0 N N N 108.409 260.557 101.495 0.925   -2.519 -0.423 HAB3 YM2 48 
YM2 HAP1 HAP1 H 0 0 N N N 108.849 261.172 99.292  -2.166  -1.476 1.308  HAP1 YM2 49 
YM2 HAP2 HAP2 H 0 0 N N N 107.711 262.226 98.386  -2.266  0.146  0.582  HAP2 YM2 50 
YM2 HAQ1 HAQ1 H 0 0 N N N 108.788 264.238 99.385  -2.709  -0.875 -1.634 HAQ1 YM2 51 
YM2 HAQ2 HAQ2 H 0 0 N N N 109.934 263.177 100.273 -2.609  -2.496 -0.908 HAQ2 YM2 52 
YM2 HAR1 HAR1 H 0 0 N N N 111.178 261.349 98.351  -5.073  -3.328 -0.223 HAR1 YM2 53 
YM2 HAR2 HAR2 H 0 0 N N N 110.045 261.504 96.966  -4.600  -2.605 1.347  HAR2 YM2 54 
YM2 HAS1 HAS1 H 0 0 N N N 112.858 262.666 97.288  -7.185  -2.429 -0.001 HAS1 YM2 55 
YM2 HAS2 HAS2 H 0 0 N N N 112.061 262.036 95.807  -6.712  -1.706 1.569  HAS2 YM2 56 
YM2 HAG  HAG  H 0 1 N N N 113.237 263.272 94.749  -6.200  1.904  -1.292 HAG  YM2 57 
YM2 HAH  HAH  H 0 1 N N N 110.673 266.449 96.014  -8.848  -0.780 0.751  HAH  YM2 58 
YM2 HAE  HAE  H 0 1 N N N 114.244 264.747 93.047  -8.066  3.497  -1.474 HAE  YM2 59 
YM2 HAF  HAF  H 0 1 N N N 111.646 267.929 94.296  -10.626 0.903  0.515  HAF  YM2 60 
# 
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 
YM2 CAA CAM  SING N N 1  
YM2 CAM OAV  SING N N 2  
YM2 OAV NAT  SING N N 3  
YM2 NAT CAD  DOUB N E 4  
YM2 CAD CAY  SING N N 5  
YM2 CAY CAJ  SING Y N 6  
YM2 CAY CAI  DOUB Y N 7  
YM2 CAJ CAL  DOUB Y N 8  
YM2 CAL CAZ  SING Y N 9  
YM2 CAI CAK  SING Y N 10 
YM2 CAK CAZ  DOUB Y N 11 
YM2 CAZ OAW  SING N N 12 
YM2 OAW CAN  SING N N 13 
YM2 CAN CAO  SING N N 14 
YM2 CAO CBB  SING N N 15 
YM2 CBB CAB  SING N N 16 
YM2 CBB CAP  SING N N 17 
YM2 CAP CAQ  SING N N 18 
YM2 CAQ NBC  SING N N 19 
YM2 NBC CAX  SING N N 20 
YM2 NBC CAR  SING N N 21 
YM2 CAX OAC  DOUB N N 22 
YM2 CAX NBD  SING N N 23 
YM2 CAR CAS  SING N N 24 
YM2 CAS NBD  SING N N 25 
YM2 NBD CBA  SING N N 26 
YM2 CBA CAG  DOUB Y N 27 
YM2 CBA CAH  SING Y N 28 
YM2 CAG CAE  SING Y N 29 
YM2 CAE NAU  DOUB Y N 30 
YM2 NAU CAF  SING Y N 31 
YM2 CAF CAH  DOUB Y N 32 
YM2 CAA HAA1 SING N N 33 
YM2 CAA HAA2 SING N N 34 
YM2 CAA HAA3 SING N N 35 
YM2 CAM HAM1 SING N N 36 
YM2 CAM HAM2 SING N N 37 
YM2 CAD HAD1 SING N N 38 
YM2 CAJ HAJ  SING N N 39 
YM2 CAI HAI  SING N N 40 
YM2 CAL HAL  SING N N 41 
YM2 CAK HAK  SING N N 42 
YM2 CAN HAN1 SING N N 43 
YM2 CAN HAN2 SING N N 44 
YM2 CAO HAO1 SING N N 45 
YM2 CAO HAO2 SING N N 46 
YM2 CBB HBB  SING N N 47 
YM2 CAB HAB1 SING N N 48 
YM2 CAB HAB2 SING N N 49 
YM2 CAB HAB3 SING N N 50 
YM2 CAP HAP1 SING N N 51 
YM2 CAP HAP2 SING N N 52 
YM2 CAQ HAQ1 SING N N 53 
YM2 CAQ HAQ2 SING N N 54 
YM2 CAR HAR1 SING N N 55 
YM2 CAR HAR2 SING N N 56 
YM2 CAS HAS1 SING N N 57 
YM2 CAS HAS2 SING N N 58 
YM2 CAG HAG  SING N N 59 
YM2 CAH HAH  SING N N 60 
YM2 CAE HAE  SING N N 61 
YM2 CAF HAF  SING N N 62 
# 
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 
YM2 SMILES           ACDLabs              12.01 "O=C2N(c1ccncc1)CCN2CCC(CCOc3ccc(\C=N\OCC)cc3)C"                                                                                                                            
YM2 InChI            InChI                1.03  "InChI=1S/C23H30N4O3/c1-3-30-25-18-20-4-6-22(7-5-20)29-17-11-19(2)10-14-26-15-16-27(23(26)28)21-8-12-24-13-9-21/h4-9,12-13,18-19H,3,10-11,14-17H2,1-2H3/b25-18+/t19-/m0/s1" 
YM2 InChIKey         InChI                1.03  IRYPPICIQPYQGY-YSRPOPIVSA-N                                                                                                                                                 
YM2 SMILES_CANONICAL CACTVS               3.385 "CCO\N=C\c1ccc(OCC[C@@H](C)CCN2CCN(C2=O)c3ccncc3)cc1"                                                                                                                       
YM2 SMILES           CACTVS               3.385 "CCON=Cc1ccc(OCC[CH](C)CCN2CCN(C2=O)c3ccncc3)cc1"                                                                                                                           
YM2 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCO/N=C/c1ccc(cc1)OCC[C@@H](C)CCN2CCN(C2=O)c3ccncc3"                                                                                                                       
YM2 SMILES           "OpenEye OEToolkits" 1.9.2 "CCON=Cc1ccc(cc1)OCCC(C)CCN2CCN(C2=O)c3ccncc3"                                                                                                                              
# 
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 
YM2 "SYSTEMATIC NAME" ACDLabs              12.01 "1-[(3S)-5-{4-[(E)-(ethoxyimino)methyl]phenoxy}-3-methylpentyl]-3-(pyridin-4-yl)imidazolidin-2-one" 
YM2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "1-[(3S)-5-[4-[(E)-ethoxyiminomethyl]phenoxy]-3-methyl-pentyl]-3-pyridin-4-yl-imidazolidin-2-one"   
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
YM2 "Create component"  2013-11-06 EBI  
YM2 "Initial release"   2014-02-12 RCSB 
YM2 "Modify descriptor" 2014-09-05 RCSB 
# 
