data_MOC
# 
_chem_comp.id                                    MOC 
_chem_comp.name                                  "CARBAMIC ACID 2,6-DIAMINO-5-METHYL-4,7-DIOXO-2,3,4,7-TETRAHYDRO-1H-3A-AZA-CYCLOPENTA[A]INDEN-8-YLMETHYL ESTER" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H16 N4 O4" 
_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                        304.301 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MOC 
_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        ? 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
MOC C1   C1   C 0 1 N N N 1.754  0.389  0.730  -2.778 0.327  -1.486 C1   MOC 1  
MOC C2   C2   C 0 1 N N R 0.796  -0.397 1.679  -3.889 0.432  -0.418 C2   MOC 2  
MOC N2   N2   N 0 1 N N N 1.536  -1.320 2.539  -5.072 -0.343 -0.812 N2   MOC 3  
MOC C3   C3   C 0 1 N N N 0.261  0.803  2.496  -3.203 -0.193 0.814  C3   MOC 4  
MOC N4   N4   N 0 1 Y N N 1.520  1.573  2.629  -1.758 0.010  0.610  N4   MOC 5  
MOC C4A  C4A  C 0 1 Y N N 1.919  2.332  3.525  -0.581 0.000  1.314  C4A  MOC 6  
MOC C5   C5   C 0 1 N N N 1.429  2.794  4.757  -0.270 -0.249 2.731  C5   MOC 7  
MOC O5   O5   O 0 1 N N N 0.356  2.403  5.161  -1.166 -0.508 3.513  O5   MOC 8  
MOC C6   C6   C 0 1 N N N 2.211  3.713  5.529  1.115  -0.185 3.202  C6   MOC 9  
MOC CM6  CM6  C 0 1 N N N 1.714  4.208  6.884  1.421  -0.437 4.656  CM6  MOC 10 
MOC C7   C7   C 0 1 N N N 3.483  4.149  5.039  2.123  0.092  2.345  C7   MOC 11 
MOC N7   N7   N 0 1 N N N 4.210  5.019  5.768  3.422  0.141  2.806  N7   MOC 12 
MOC C8   C8   C 0 1 N N N 3.989  3.677  3.786  1.836  0.343  0.908  C8   MOC 13 
MOC O8   O8   O 0 1 N N N 5.071  4.021  3.365  2.742  0.591  0.139  O8   MOC 14 
MOC C8A  C8A  C 0 1 Y N N 3.181  2.765  3.040  0.443  0.288  0.425  C8A  MOC 15 
MOC C9   C9   C 0 1 Y N N 3.406  2.139  1.788  -0.151 0.474  -0.836 C9   MOC 16 
MOC C9A  C9A  C 0 1 Y N N 2.283  1.414  1.689  -1.491 0.301  -0.685 C9A  MOC 17 
MOC C10  C10  C 0 1 N N N 4.566  2.255  0.825  0.565  0.804  -2.120 C10  MOC 18 
MOC O10  O10  O 0 1 N N N 4.736  3.704  0.581  0.937  -0.425 -2.796 O10  MOC 19 
MOC C11  C11  C 0 1 N N N 5.990  4.383  0.580  1.593  -0.375 -3.971 C11  MOC 20 
MOC O11  O11  O 0 1 N N N 7.012  3.804  0.310  1.872  0.698  -4.466 O11  MOC 21 
MOC N12  N12  N 0 1 N N N 5.998  5.689  0.848  1.939  -1.517 -4.599 N12  MOC 22 
MOC H11  1H1  H 0 1 N N N 2.520  -0.221 0.197  -2.799 1.195  -2.145 H11  MOC 23 
MOC H12  2H1  H 0 1 N N N 1.294  0.787  -0.204 -2.887 -0.592 -2.061 H12  MOC 24 
MOC H2   H2   H 0 1 N N N 0.032  -1.036 1.177  -4.152 1.473  -0.231 H2   MOC 25 
MOC HN21 1HN2 H 0 0 N N N 0.909  -1.833 3.159  -5.751 -0.231 -0.075 HN21 MOC 26 
MOC HN22 2HN2 H 0 0 N N N 2.267  -0.838 3.061  -5.454 0.106  -1.631 HN22 MOC 27 
MOC H31  1H3  H 0 1 N N N -0.607 1.349  2.058  -3.530 0.310  1.723  H31  MOC 28 
MOC H32  2H3  H 0 1 N N N -0.268 0.556  3.445  -3.429 -1.258 0.871  H32  MOC 29 
MOC HM61 1HM6 H 0 0 N N N 2.322  4.923  7.484  2.019  -1.344 4.749  HM61 MOC 30 
MOC HM62 2HM6 H 0 0 N N N 0.698  4.646  6.744  1.976  0.407  5.062  HM62 MOC 31 
MOC HM63 3HM6 H 0 0 N N N 1.491  3.319  7.519  0.489  -0.559 5.207  HM63 MOC 32 
MOC HN71 1HN7 H 0 0 N N N 5.116  5.329  5.418  4.136  0.423  2.213  HN71 MOC 33 
MOC HN72 2HN7 H 0 0 N N N 4.335  4.634  6.704  3.621  -0.104 3.722  HN72 MOC 34 
MOC H101 1H10 H 0 0 N N N 5.494  1.748  1.179  -0.092 1.388  -2.764 H101 MOC 35 
MOC H102 2H10 H 0 0 N N N 4.436  1.656  -0.106 1.462  1.382  -1.897 H102 MOC 36 
MOC H121 1H12 H 0 0 N N N 5.133  6.179  1.076  2.411  -1.481 -5.445 H121 MOC 37 
MOC H122 2H12 H 0 0 N N N 6.895  6.174  0.847  1.715  -2.374 -4.204 H122 MOC 38 
# 
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 
MOC C1  C2   SING N N 1  
MOC C1  C9A  SING N N 2  
MOC C1  H11  SING N N 3  
MOC C1  H12  SING N N 4  
MOC C2  N2   SING N N 5  
MOC C2  C3   SING N N 6  
MOC C2  H2   SING N N 7  
MOC N2  HN21 SING N N 8  
MOC N2  HN22 SING N N 9  
MOC C3  N4   SING N N 10 
MOC C3  H31  SING N N 11 
MOC C3  H32  SING N N 12 
MOC N4  C4A  SING Y N 13 
MOC N4  C9A  SING Y N 14 
MOC C4A C5   SING N N 15 
MOC C4A C8A  DOUB Y N 16 
MOC C5  O5   DOUB N N 17 
MOC C5  C6   SING N N 18 
MOC C6  CM6  SING N N 19 
MOC C6  C7   DOUB N N 20 
MOC CM6 HM61 SING N N 21 
MOC CM6 HM62 SING N N 22 
MOC CM6 HM63 SING N N 23 
MOC C7  N7   SING N N 24 
MOC C7  C8   SING N N 25 
MOC N7  HN71 SING N N 26 
MOC N7  HN72 SING N N 27 
MOC C8  O8   DOUB N N 28 
MOC C8  C8A  SING N N 29 
MOC C8A C9   SING Y N 30 
MOC C9  C9A  DOUB Y N 31 
MOC C9  C10  SING N N 32 
MOC C10 O10  SING N N 33 
MOC C10 H101 SING N N 34 
MOC C10 H102 SING N N 35 
MOC O10 C11  SING N N 36 
MOC C11 O11  DOUB N N 37 
MOC C11 N12  SING N N 38 
MOC N12 H121 SING N N 39 
MOC N12 H122 SING N N 40 
# 
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 
MOC SMILES           ACDLabs              10.04 O=C1c2c(C(=O)C(N)=C1C)c(c3n2CC(N)C3)COC(=O)N                                                                                        
MOC InChI            InChI                1.02b InChI=1/C14H16N4O4/c1-5-10(16)13(20)9-7(4-22-14(17)21)8-2-6(15)3-18(8)11(9)12(5)19/h6H,2-4,15-16H2,1H3,(H2,17,21)/t6-/m1/s1/f/h17H2 
MOC InChIKey         InChI                1.02b SMCLMIIQNWUTHU-SWMPGWLZDZ                                                                                                           
MOC SMILES_CANONICAL CACTVS               3.341 CC1=C(N)C(=O)c2c(COC(N)=O)c3C[C@@H](N)Cn3c2C1=O                                                                                     
MOC SMILES           CACTVS               3.341 CC1=C(N)C(=O)c2c(COC(N)=O)c3C[CH](N)Cn3c2C1=O                                                                                       
MOC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC1=C(C(=O)c2c(c3n(c2C1=O)C[C@@H](C3)N)COC(=O)N)N                                                                                   
MOC SMILES           "OpenEye OEToolkits" 1.5.0 CC1=C(C(=O)c2c(c3n(c2C1=O)CC(C3)N)COC(=O)N)N                                                                                        
# 
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 
MOC "SYSTEMATIC NAME" ACDLabs              10.04 "[(2R)-2,7-diamino-6-methyl-5,8-dioxo-2,3,5,8-tetrahydro-1H-pyrrolo[1,2-a]indol-9-yl]methyl carbamate" 
MOC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R)-2,6-diamino-7-methyl-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl]methyl carbamate"        
# 
