data_IZN # _chem_comp.id IZN _chem_comp.name "(4bS,6S)-6-methoxy-1,4,6,7,9,10,12,13-octahydro-3H,5H-pyrano[4',3':3,4]pyrido[2,1-i]indol-3-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H21 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "(2S,13bS)-2-Methoxy-2,3,5,6,8,9,10,13-octahydro-1H,12H-benzo[i]pyrano[3,4-g]indolizin-12-one" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-03-06 _chem_comp.pdbx_modified_date 2020-06-17 _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 275.343 _chem_comp.one_letter_code ? _chem_comp.three_letter_code IZN _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 4ALX _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 IZN N1 N1 N 0 1 N N N -17.255 -38.559 1.894 -0.771 -1.756 0.110 N1 IZN 1 IZN C1 C1 C 0 1 N N N -17.553 -39.772 1.128 0.030 -2.607 -0.772 C1 IZN 2 IZN C2 C2 C 0 1 N N N -16.389 -40.793 1.112 1.495 -2.473 -0.365 C2 IZN 3 IZN C3 C3 C 0 1 N N N -15.525 -35.669 2.551 -1.669 1.425 1.267 C3 IZN 4 IZN C4 C4 C 0 1 N N S -16.039 -37.864 1.432 -0.486 -0.335 -0.119 C4 IZN 5 IZN C5 C5 C 0 1 N N N -16.317 -37.083 0.127 -1.188 0.208 -1.350 C5 IZN 6 IZN C6 C6 C 0 1 N N S -15.534 -35.764 -0.054 -2.472 0.954 -0.998 C6 IZN 7 IZN C7 C7 C 0 1 N N N -15.393 -34.923 1.237 -2.148 2.086 -0.010 C7 IZN 8 IZN C8 C8 C 0 1 N N N -15.813 -36.979 2.618 -0.976 0.332 1.153 C8 IZN 9 IZN C9 C9 C 0 1 N N N -15.978 -37.854 3.826 -0.560 -0.634 2.245 C9 IZN 10 IZN C10 C10 C 0 1 N N N -17.219 -38.655 3.384 -0.447 -2.001 1.535 C10 IZN 11 IZN C11 C11 C 0 1 N N N -14.854 -38.828 1.335 1.002 -0.067 -0.232 C11 IZN 12 IZN C12 C12 C 0 1 N N N -15.020 -40.158 1.192 1.889 -1.010 -0.333 C12 IZN 13 IZN C13 C13 C 0 1 N N N -13.839 -41.116 1.096 3.375 -0.736 -0.404 C13 IZN 14 IZN C14 C14 C 0 1 N N N -12.301 -39.192 1.212 2.882 1.538 -0.082 C14 IZN 15 IZN C15 C15 C 0 1 N N N -13.466 -38.218 1.417 1.390 1.400 -0.244 C15 IZN 16 IZN O1 O1 O 0 1 N N N -11.176 -38.744 1.019 3.374 2.395 0.613 O1 IZN 17 IZN O2 O2 O 0 1 N N N -12.553 -40.525 1.266 3.639 0.643 -0.761 O2 IZN 18 IZN O3 O3 O 0 1 N N N -16.243 -34.944 -0.980 -3.400 0.049 -0.397 O3 IZN 19 IZN C16 C16 C 0 1 N N N -15.452 -34.324 -1.992 -4.770 0.379 -0.633 C16 IZN 20 IZN H11C H11C H 0 0 N N N -18.435 -40.256 1.572 -0.286 -3.645 -0.669 H11C IZN 21 IZN H12C H12C H 0 0 N N N -17.777 -39.483 0.091 -0.095 -2.285 -1.806 H12C IZN 22 IZN H101 H101 H 0 0 N N N -18.131 -38.219 3.818 -1.158 -2.707 1.964 H101 IZN 23 IZN H102 H102 H 0 0 N N N -17.129 -39.705 3.698 0.568 -2.388 1.626 H102 IZN 24 IZN H21C H21C H 0 0 N N N -16.509 -41.469 1.972 1.637 -2.908 0.624 H21C IZN 25 IZN H22C H22C H 0 0 N N N -16.449 -41.372 0.179 2.120 -3.000 -1.085 H22C IZN 26 IZN H3 H3 H 0 1 N N N -15.381 -35.123 3.472 -1.895 1.847 2.235 H3 IZN 27 IZN H71C H71C H 0 0 N N N -16.171 -34.145 1.215 -3.042 2.676 0.188 H71C IZN 28 IZN H72C H72C H 0 0 N N N -14.400 -34.450 1.220 -1.362 2.722 -0.418 H72C IZN 29 IZN H51C H51C H 0 0 N N N -16.067 -37.741 -0.718 -0.515 0.890 -1.870 H51C IZN 30 IZN H52C H52C H 0 0 N N N -17.390 -36.843 0.101 -1.432 -0.621 -2.013 H52C IZN 31 IZN H6 H6 H 0 1 N N N -14.529 -35.997 -0.437 -2.908 1.375 -1.903 H6 IZN 32 IZN H91C H91C H 0 0 N N N -15.105 -38.503 3.986 0.403 -0.343 2.664 H91C IZN 33 IZN H92C H92C H 0 0 N N N -16.170 -37.267 4.736 -1.319 -0.674 3.027 H92C IZN 34 IZN H15 H15 H 0 1 N N N -13.394 -37.437 0.646 1.086 1.847 -1.190 H15 IZN 35 IZN H151 H151 H 0 0 N N N -13.355 -37.762 2.412 0.888 1.914 0.576 H151 IZN 36 IZN H13 H13 H 0 1 N N N -13.963 -41.886 1.872 3.823 -0.945 0.567 H13 IZN 37 IZN H131 H131 H 0 0 N N N -13.866 -41.589 0.103 3.823 -1.390 -1.152 H131 IZN 38 IZN H161 H161 H 0 0 N N N -16.099 -33.720 -2.645 -4.965 0.375 -1.706 H161 IZN 39 IZN H162 H162 H 0 0 N N N -14.698 -33.676 -1.522 -5.410 -0.355 -0.145 H162 IZN 40 IZN H163 H163 H 0 0 N N N -14.949 -35.098 -2.590 -4.980 1.370 -0.229 H163 IZN 41 # # 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 IZN N1 C1 SING N N 1 IZN N1 C4 SING N N 2 IZN N1 C10 SING N N 3 IZN C1 C2 SING N N 4 IZN C2 C12 SING N N 5 IZN C3 C7 SING N N 6 IZN C3 C8 DOUB N N 7 IZN C4 C5 SING N N 8 IZN C4 C8 SING N N 9 IZN C4 C11 SING N N 10 IZN C5 C6 SING N N 11 IZN C6 C7 SING N N 12 IZN C6 O3 SING N N 13 IZN C8 C9 SING N N 14 IZN C9 C10 SING N N 15 IZN C11 C12 DOUB N N 16 IZN C11 C15 SING N N 17 IZN C12 C13 SING N N 18 IZN C13 O2 SING N N 19 IZN C14 C15 SING N N 20 IZN C14 O1 DOUB N N 21 IZN C14 O2 SING N N 22 IZN C16 O3 SING N N 23 IZN C1 H11C SING N N 24 IZN C1 H12C SING N N 25 IZN C10 H101 SING N N 26 IZN C10 H102 SING N N 27 IZN C2 H21C SING N N 28 IZN C2 H22C SING N N 29 IZN C3 H3 SING N N 30 IZN C7 H71C SING N N 31 IZN C7 H72C SING N N 32 IZN C5 H51C SING N N 33 IZN C5 H52C SING N N 34 IZN C6 H6 SING N N 35 IZN C9 H91C SING N N 36 IZN C9 H92C SING N N 37 IZN C15 H15 SING N N 38 IZN C15 H151 SING N N 39 IZN C13 H13 SING N N 40 IZN C13 H131 SING N N 41 IZN C16 H161 SING N N 42 IZN C16 H162 SING N N 43 IZN C16 H163 SING N N 44 # # 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 IZN SMILES ACDLabs 12.01 "O=C1OCC3=C(C1)C42C(=CCC(OC)C2)CCN4CC3" IZN InChI InChI 1.03 "InChI=1S/C16H21NO3/c1-19-13-3-2-12-5-7-17-6-4-11-10-20-15(18)8-14(11)16(12,17)9-13/h2,13H,3-10H2,1H3/t13-,16-/m0/s1" IZN InChIKey InChI 1.03 ALSKYCOJJPXPFS-BBRMVZONSA-N IZN SMILES_CANONICAL CACTVS 3.385 "CO[C@H]1CC=C2CCN3CCC4=C(CC(=O)OC4)[C@]23C1" IZN SMILES CACTVS 3.385 "CO[CH]1CC=C2CCN3CCC4=C(CC(=O)OC4)[C]23C1" IZN SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CO[C@H]1CC=C2CCN3[C@]2(C1)C4=C(CC3)COC(=O)C4" IZN SMILES "OpenEye OEToolkits" 1.9.2 "COC1CC=C2CCN3C2(C1)C4=C(CC3)COC(=O)C4" # _pdbx_chem_comp_identifier.comp_id IZN _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program ACDLabs _pdbx_chem_comp_identifier.program_version 12.01 _pdbx_chem_comp_identifier.identifier "(4bS,6S)-6-methoxy-1,4,6,7,9,10,12,13-octahydro-3H,5H-pyrano[4',3':3,4]pyrido[2,1-i]indol-3-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 IZN "Create component" 2012-03-06 EBI IZN "Modify value order" 2012-08-10 EBI IZN "Modify name" 2012-08-23 EBI IZN "Modify synonyms" 2012-08-23 EBI IZN "Initial release" 2012-08-24 RCSB IZN "Modify descriptor" 2014-09-05 RCSB IZN "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id IZN _pdbx_chem_comp_synonyms.name "(2S,13bS)-2-Methoxy-2,3,5,6,8,9,10,13-octahydro-1H,12H-benzo[i]pyrano[3,4-g]indolizin-12-one" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##