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 2011-06-04 _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 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" MOC InChI InChI 1.03 "InChI=1S/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" MOC InChIKey InChI 1.03 SMCLMIIQNWUTHU-ZCFIWIBFSA-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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site MOC "Create component" 1999-07-08 RCSB MOC "Modify descriptor" 2011-06-04 RCSB #