data_0M2 # _chem_comp.id 0M2 _chem_comp.name "(2R)-1-(3,8-dihydrodibenzo[b,f]pyrrolo[3,4-d]azepin-2(1H)-yl)propan-2-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H20 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-08-16 _chem_comp.pdbx_modified_date 2013-02-08 _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 292.375 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0M2 _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 4GJ9 _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 0M2 C1 C1 C 0 1 N N N 11.723 20.464 54.339 -0.351 0.322 -0.591 C1 0M2 1 0M2 C2 C2 C 0 1 N N N 12.926 20.583 53.726 0.074 -0.947 -0.552 C2 0M2 2 0M2 C3 C3 C 0 1 Y N N 10.993 19.215 54.828 0.397 1.523 -0.167 C3 0M2 3 0M2 C4 C4 C 0 1 N N N 11.069 21.816 54.429 -1.761 0.349 -1.147 C4 0M2 4 0M2 C5 C5 C 0 1 Y N N 13.976 19.486 53.572 1.388 -1.431 -0.081 C5 0M2 5 0M2 C6 C6 C 0 1 N N N 13.216 22.040 53.412 -1.025 -1.849 -1.079 C6 0M2 6 0M2 C7 C7 C 0 1 Y N N 11.355 17.890 54.434 1.776 1.619 -0.374 C7 0M2 7 0M2 C8 C8 C 0 1 Y N N 9.843 19.378 55.634 -0.286 2.575 0.444 C8 0M2 8 0M2 N9 N9 N 0 1 N N N 12.167 22.782 54.169 -2.261 -1.040 -1.028 N9 0M2 9 0M2 C10 C10 C 0 1 Y N N 13.666 18.095 53.639 2.550 -0.685 -0.308 C10 0M2 10 0M2 C11 C11 C 0 1 Y N N 15.345 19.867 53.631 1.470 -2.655 0.584 C11 0M2 11 0M2 N12 N12 N 0 1 N N N 12.403 17.590 53.608 2.488 0.562 -0.949 N12 0M2 12 0M2 C13 C13 C 0 1 Y N N 10.577 16.775 54.838 2.451 2.766 0.015 C13 0M2 13 0M2 C14 C14 C 0 1 Y N N 9.093 18.263 56.040 0.401 3.709 0.833 C14 0M2 14 0M2 C15 C15 C 0 1 N N N 11.792 24.151 53.707 -2.963 -1.231 0.248 C15 0M2 15 0M2 C16 C16 C 0 1 Y N N 14.700 17.143 53.616 3.775 -1.178 0.115 C16 0M2 16 0M2 C17 C17 C 0 1 Y N N 16.373 18.909 53.634 2.698 -3.130 1.004 C17 0M2 17 0M2 C18 C18 C 0 1 Y N N 9.486 16.962 55.688 1.763 3.806 0.617 C18 0M2 18 0M2 C19 C19 C 0 1 N N R 11.264 25.132 54.778 -4.347 -0.584 0.171 C19 0M2 19 0M2 C20 C20 C 0 1 Y N N 16.045 17.543 53.614 3.846 -2.396 0.768 C20 0M2 20 0M2 C21 C21 C 0 1 N N N 12.216 25.215 55.967 -5.078 -0.783 1.500 C21 0M2 21 0M2 O22 O22 O 0 1 N N N 11.198 26.428 54.171 -4.205 0.814 -0.090 O22 0M2 22 0M2 H1 H1 H 0 1 N N N 10.641 21.975 55.430 -2.384 1.025 -0.561 H1 0M2 23 0M2 H2 H2 H 0 1 N N N 10.277 21.915 53.672 -1.749 0.658 -2.192 H2 0M2 24 0M2 H3 H3 H 0 1 N N N 14.222 22.323 53.756 -0.813 -2.141 -2.107 H3 0M2 25 0M2 H4 H4 H 0 1 N N N 13.131 22.233 52.332 -1.123 -2.732 -0.447 H4 0M2 26 0M2 H5 H5 H 0 1 N N N 9.539 20.368 55.940 -1.351 2.503 0.613 H5 0M2 27 0M2 H7 H7 H 0 1 N N N 15.600 20.916 53.674 0.576 -3.230 0.769 H7 0M2 28 0M2 H8 H8 H 0 1 N N N 12.218 16.916 52.893 2.941 0.690 -1.798 H8 0M2 29 0M2 H9 H9 H 0 1 N N N 10.828 15.784 54.489 3.515 2.848 -0.151 H9 0M2 30 0M2 H10 H10 H 0 1 N N N 8.201 18.408 56.631 -0.128 4.523 1.307 H10 0M2 31 0M2 H11 H11 H 0 1 N N N 12.685 24.605 53.253 -3.071 -2.297 0.447 H11 0M2 32 0M2 H12 H12 H 0 1 N N N 11.008 24.040 52.943 -2.389 -0.767 1.051 H12 0M2 33 0M2 H13 H13 H 0 1 N N N 14.456 16.091 53.600 4.675 -0.610 -0.066 H13 0M2 34 0M2 H14 H14 H 0 1 N N N 17.407 19.220 53.652 2.761 -4.077 1.519 H14 0M2 35 0M2 H15 H15 H 0 1 N N N 8.946 16.110 56.073 2.293 4.697 0.920 H15 0M2 36 0M2 H16 H16 H 0 1 N N N 10.271 24.804 55.119 -4.920 -1.047 -0.632 H16 0M2 37 0M2 H17 H17 H 0 1 N N N 16.829 16.800 53.597 4.802 -2.775 1.096 H17 0M2 38 0M2 H18 H18 H 0 1 N N N 11.814 25.919 56.711 -6.064 -0.322 1.445 H18 0M2 39 0M2 H19 H19 H 0 1 N N N 12.320 24.220 56.423 -5.186 -1.849 1.699 H19 0M2 40 0M2 H20 H20 H 0 1 N N N 13.201 25.566 55.624 -4.505 -0.319 2.303 H20 0M2 41 0M2 H21 H21 H 0 1 N N N 10.876 27.059 54.804 -5.045 1.290 -0.152 H21 0M2 42 # 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 0M2 C6 C2 SING N N 1 0M2 C6 N9 SING N N 2 0M2 C5 C11 DOUB Y N 3 0M2 C5 C10 SING Y N 4 0M2 C5 C2 SING N N 5 0M2 N12 C10 SING N N 6 0M2 N12 C7 SING N N 7 0M2 C20 C16 SING Y N 8 0M2 C20 C17 DOUB Y N 9 0M2 C16 C10 DOUB Y N 10 0M2 C11 C17 SING Y N 11 0M2 C15 N9 SING N N 12 0M2 C15 C19 SING N N 13 0M2 C2 C1 DOUB N N 14 0M2 N9 C4 SING N N 15 0M2 O22 C19 SING N N 16 0M2 C1 C4 SING N N 17 0M2 C1 C3 SING N N 18 0M2 C7 C3 DOUB Y N 19 0M2 C7 C13 SING Y N 20 0M2 C19 C21 SING N N 21 0M2 C3 C8 SING Y N 22 0M2 C13 C18 DOUB Y N 23 0M2 C8 C14 DOUB Y N 24 0M2 C18 C14 SING Y N 25 0M2 C4 H1 SING N N 26 0M2 C4 H2 SING N N 27 0M2 C6 H3 SING N N 28 0M2 C6 H4 SING N N 29 0M2 C8 H5 SING N N 30 0M2 C11 H7 SING N N 31 0M2 N12 H8 SING N N 32 0M2 C13 H9 SING N N 33 0M2 C14 H10 SING N N 34 0M2 C15 H11 SING N N 35 0M2 C15 H12 SING N N 36 0M2 C16 H13 SING N N 37 0M2 C17 H14 SING N N 38 0M2 C18 H15 SING N N 39 0M2 C19 H16 SING N N 40 0M2 C20 H17 SING N N 41 0M2 C21 H18 SING N N 42 0M2 C21 H19 SING N N 43 0M2 C21 H20 SING N N 44 0M2 O22 H21 SING N N 45 # 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 0M2 SMILES ACDLabs 12.01 "OC(C)CN4CC2=C(c3c(Nc1ccccc12)cccc3)C4" 0M2 InChI InChI 1.03 "InChI=1S/C19H20N2O/c1-13(22)10-21-11-16-14-6-2-4-8-18(14)20-19-9-5-3-7-15(19)17(16)12-21/h2-9,13,20,22H,10-12H2,1H3/t13-/m1/s1" 0M2 InChIKey InChI 1.03 KUHCFTHIRUPZQC-CYBMUJFWSA-N 0M2 SMILES_CANONICAL CACTVS 3.370 "C[C@@H](O)CN1CC2=C(C1)c3ccccc3Nc4ccccc24" 0M2 SMILES CACTVS 3.370 "C[CH](O)CN1CC2=C(C1)c3ccccc3Nc4ccccc24" 0M2 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@H](CN1CC2=C(C1)c3ccccc3Nc4c2cccc4)O" 0M2 SMILES "OpenEye OEToolkits" 1.7.6 "CC(CN1CC2=C(C1)c3ccccc3Nc4c2cccc4)O" # 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 0M2 "SYSTEMATIC NAME" ACDLabs 12.01 "(2R)-1-(3,8-dihydrodibenzo[b,f]pyrrolo[3,4-d]azepin-2(1H)-yl)propan-2-ol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 0M2 "Create component" 2012-08-16 RCSB 0M2 "Initial release" 2013-02-08 RCSB #