data_IP4
# 
_chem_comp.id                                    IP4 
_chem_comp.name                                  "1-METHYL-2-OXY-5,5-DIMETHYL PYRROLIDINE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H13 N O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        127.184 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     IP4 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1BIM 
_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 
IP4 N1   N1   N 0 1 N N N 32.892 62.141 38.347 0.635  0.003  0.255  N1   IP4 1  
IP4 C2   C2   C 0 1 N N N 33.230 61.347 39.403 -0.189 -0.000 1.316  C2   IP4 2  
IP4 O2   O2   O 0 1 N N N 33.356 60.074 39.326 0.168  0.012  2.474  O2   IP4 3  
IP4 C3   C3   C 0 1 N N N 33.608 62.148 40.641 -1.630 -0.022 0.854  C3   IP4 4  
IP4 C4   C4   C 0 1 N N N 33.288 63.617 40.162 -1.546 -0.451 -0.628 C4   IP4 5  
IP4 C5   C5   C 0 1 N N N 32.810 63.525 38.660 -0.116 0.000  -1.005 C5   IP4 6  
IP4 CM1  CM1  C 0 1 N N N 32.477 61.636 37.081 2.097  0.014  0.345  CM1  IP4 7  
IP4 CM2  CM2  C 0 1 N N N 31.300 63.877 38.460 -0.147 1.402  -1.616 CM2  IP4 8  
IP4 CM3  CM3  C 0 1 N N N 33.698 64.436 37.751 0.511  -0.991 -1.986 CM3  IP4 9  
IP4 H31  1H3  H 0 1 N N N 33.106 61.833 41.586 -2.204 -0.748 1.429  H31  IP4 10 
IP4 H32  2H3  H 0 1 N N N 34.643 61.983 41.019 -2.073 0.969  0.940  H32  IP4 11 
IP4 H41  1H4  H 0 1 N N N 32.557 64.141 40.821 -1.658 -1.531 -0.729 H41  IP4 12 
IP4 H42  2H4  H 0 1 N N N 34.142 64.319 40.306 -2.289 0.073  -1.229 H42  IP4 13 
IP4 HM11 1HM1 H 0 0 N N N 32.200 62.285 36.217 2.396  0.018  1.393  HM11 IP4 14 
IP4 HM12 2HM1 H 0 0 N N N 33.272 60.938 36.727 2.498  -0.874 -0.142 HM12 IP4 15 
IP4 HM13 3HM1 H 0 0 N N N 31.617 60.949 37.265 2.485  0.905  -0.146 HM13 IP4 16 
IP4 HM21 1HM2 H 0 0 N N N 31.235 64.962 38.705 0.866  1.708  -1.876 HM21 IP4 17 
IP4 HM22 2HM2 H 0 0 N N N 30.898 63.611 37.454 -0.766 1.394  -2.513 HM22 IP4 18 
IP4 HM23 3HM2 H 0 0 N N N 30.600 63.234 39.044 -0.564 2.104  -0.893 HM23 IP4 19 
IP4 HM31 1HM3 H 0 0 N N N 33.633 65.521 37.996 1.517  -0.661 -2.242 HM31 IP4 20 
IP4 HM32 2HM3 H 0 0 N N N 34.758 64.092 37.769 0.558  -1.978 -1.525 HM32 IP4 21 
IP4 HM33 3HM3 H 0 0 N N N 33.462 64.263 36.674 -0.095 -1.042 -2.890 HM33 IP4 22 
# 
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 
IP4 N1  C2   SING N N 1  
IP4 N1  C5   SING N N 2  
IP4 N1  CM1  SING N N 3  
IP4 C2  O2   DOUB N N 4  
IP4 C2  C3   SING N N 5  
IP4 C3  C4   SING N N 6  
IP4 C3  H31  SING N N 7  
IP4 C3  H32  SING N N 8  
IP4 C4  C5   SING N N 9  
IP4 C4  H41  SING N N 10 
IP4 C4  H42  SING N N 11 
IP4 C5  CM2  SING N N 12 
IP4 C5  CM3  SING N N 13 
IP4 CM1 HM11 SING N N 14 
IP4 CM1 HM12 SING N N 15 
IP4 CM1 HM13 SING N N 16 
IP4 CM2 HM21 SING N N 17 
IP4 CM2 HM22 SING N N 18 
IP4 CM2 HM23 SING N N 19 
IP4 CM3 HM31 SING N N 20 
IP4 CM3 HM32 SING N N 21 
IP4 CM3 HM33 SING N N 22 
# 
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 
IP4 SMILES           ACDLabs              10.04 O=C1N(C)C(C)(C)CC1                                
IP4 InChI            InChI                1.02b InChI=1/C7H13NO/c1-7(2)5-4-6(9)8(7)3/h4-5H2,1-3H3 
IP4 InChIKey         InChI                1.02b YARDEGUIPATLSG-UHFFFAOYAA                         
IP4 SMILES_CANONICAL CACTVS               3.341 CN1C(=O)CCC1(C)C                                  
IP4 SMILES           CACTVS               3.341 CN1C(=O)CCC1(C)C                                  
IP4 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC1(CCC(=O)N1C)C                                  
IP4 SMILES           "OpenEye OEToolkits" 1.5.0 CC1(CCC(=O)N1C)C                                  
# 
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 
IP4 "SYSTEMATIC NAME" ACDLabs              10.04 1,5,5-trimethylpyrrolidin-2-one 
IP4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 1,5,5-trimethylpyrrolidin-2-one 
# 
