data_AJM # _chem_comp.id AJM _chem_comp.name AJMALINE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H22 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-06-03 _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 298.379 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AJM _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 1ZR8 _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 AJM O1 O1 O 0 1 N N N 17.182 26.536 -8.086 -0.322 -2.880 -0.393 O1 AJM 1 AJM C15 C15 C 0 1 N N R 16.967 27.968 -8.164 0.201 -1.584 -0.692 C15 AJM 2 AJM C5 C5 C 0 1 N N R 17.508 28.910 -9.236 -0.552 -0.516 0.077 C5 AJM 3 AJM C4 C4 C 0 1 N N N 16.420 28.792 -10.255 0.090 -0.517 1.462 C4 AJM 4 AJM C6 C6 C 0 1 Y N N 18.862 28.876 -9.852 -2.024 -0.491 0.164 C6 AJM 5 AJM C7 C7 C 0 1 Y N N 19.761 27.848 -10.085 -2.982 -1.481 0.207 C7 AJM 6 AJM C8 C8 C 0 1 Y N N 20.964 28.175 -10.720 -4.310 -1.086 0.303 C8 AJM 7 AJM C9 C9 C 0 1 Y N N 21.249 29.495 -11.110 -4.667 0.246 0.352 C9 AJM 8 AJM C11 C11 C 0 1 Y N N 19.126 30.259 -10.277 -2.388 0.879 0.149 C11 AJM 9 AJM C10 C10 C 0 1 Y N N 20.346 30.546 -10.889 -3.718 1.257 0.304 C10 AJM 10 AJM C14 C14 C 0 1 N N S 15.577 28.496 -8.143 1.633 -1.478 -0.158 C14 AJM 11 AJM C13 C13 C 0 1 N N S 15.184 29.249 -7.184 2.548 -0.826 -1.193 C13 AJM 12 AJM C16 C16 C 0 1 N N N 13.980 29.594 -7.417 3.799 -0.275 -0.474 C16 AJM 13 AJM C3 C3 C 0 1 N N S 15.350 29.112 -9.263 1.592 -0.540 1.073 C3 AJM 14 AJM N2 N2 N 0 1 N N N 15.053 30.482 -9.111 1.907 0.831 0.632 N2 AJM 15 AJM C17 C17 C 0 1 N N S 13.980 30.631 -8.199 3.349 0.877 0.430 C17 AJM 16 AJM O2 O2 O 0 1 N N N 12.860 31.392 -8.221 4.007 0.766 1.693 O2 AJM 17 AJM C2 C2 C 0 1 N N S 16.241 30.766 -8.408 1.200 1.164 -0.592 C2 AJM 18 AJM C12 C12 C 0 1 N N N 16.107 30.387 -6.952 1.851 0.417 -1.776 C12 AJM 19 AJM C1 C1 C 0 1 N N R 17.367 30.393 -8.988 -0.259 0.841 -0.613 C1 AJM 20 AJM N1 N1 N 0 1 N N N 18.123 31.088 -9.861 -1.245 1.696 0.044 N1 AJM 21 AJM C18 C18 C 0 1 N N N 18.419 32.479 -9.561 -1.577 2.765 -0.908 C18 AJM 22 AJM HO1 HO1 H 0 1 N N N 16.845 25.949 -7.418 0.195 -3.515 -0.909 HO1 AJM 23 AJM H15 H15 H 0 1 N N N 17.594 27.990 -7.242 0.153 -1.390 -1.763 H15 AJM 24 AJM H41 1H4 H 0 1 N N N 16.488 29.402 -11.185 -0.183 -1.395 2.047 H41 AJM 25 AJM H42 2H4 H 0 1 N N N 16.338 27.849 -10.845 -0.171 0.403 1.985 H42 AJM 26 AJM H7 H7 H 0 1 N N N 19.529 26.814 -9.778 -2.710 -2.526 0.167 H7 AJM 27 AJM H8 H8 H 0 1 N N N 21.700 27.378 -10.916 -5.083 -1.840 0.339 H8 AJM 28 AJM H9 H9 H 0 1 N N N 22.210 29.712 -11.604 -5.712 0.509 0.430 H9 AJM 29 AJM H10 H10 H 0 1 N N N 20.590 31.578 -11.190 -4.005 2.297 0.340 H10 AJM 30 AJM H14 H14 H 0 1 N N N 14.982 27.567 -7.974 2.007 -2.468 0.104 H14 AJM 31 AJM H13 H13 H 0 1 N N N 15.204 28.689 -6.220 2.821 -1.530 -1.979 H13 AJM 32 AJM H161 1H16 H 0 0 N N N 13.369 28.754 -7.825 4.254 -1.061 0.129 H161 AJM 33 AJM H162 2H16 H 0 0 N N N 13.399 29.768 -6.480 4.517 0.090 -1.209 H162 AJM 34 AJM H3 H3 H 0 1 N N N 14.399 28.716 -9.691 2.228 -0.863 1.898 H3 AJM 35 AJM H17 H17 H 0 1 N N N 14.198 31.708 -8.015 3.624 1.824 -0.035 H17 AJM 36 AJM HO2 HO2 H 0 1 N N N 12.860 32.150 -8.793 4.957 0.814 1.519 HO2 AJM 37 AJM H2 H2 H 0 1 N N N 16.359 31.874 -8.447 1.312 2.234 -0.768 H2 AJM 38 AJM H121 1H12 H 0 0 N N N 15.781 31.179 -6.238 1.086 0.114 -2.490 H121 AJM 39 AJM H122 2H12 H 0 0 N N N 17.043 30.185 -6.381 2.583 1.060 -2.264 H122 AJM 40 AJM H1 H1 H 0 1 N N N 17.847 30.838 -8.085 -0.560 0.739 -1.656 H1 AJM 41 AJM H181 1H18 H 0 0 N N N 17.600 33.155 -9.221 -1.988 2.327 -1.818 H181 AJM 42 AJM H182 2H18 H 0 0 N N N 19.242 32.512 -8.809 -2.314 3.433 -0.461 H182 AJM 43 AJM H183 3H18 H 0 0 N N N 18.912 32.936 -10.450 -0.676 3.328 -1.151 H183 AJM 44 # 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 AJM O1 C15 SING N N 1 AJM O1 HO1 SING N N 2 AJM C15 C5 SING N N 3 AJM C15 C14 SING N N 4 AJM C15 H15 SING N N 5 AJM C5 C4 SING N N 6 AJM C5 C6 SING N N 7 AJM C5 C1 SING N N 8 AJM C4 C3 SING N N 9 AJM C4 H41 SING N N 10 AJM C4 H42 SING N N 11 AJM C6 C7 DOUB Y N 12 AJM C6 C11 SING Y N 13 AJM C7 C8 SING Y N 14 AJM C7 H7 SING N N 15 AJM C8 C9 DOUB Y N 16 AJM C8 H8 SING N N 17 AJM C9 C10 SING Y N 18 AJM C9 H9 SING N N 19 AJM C11 C10 DOUB Y N 20 AJM C11 N1 SING N N 21 AJM C10 H10 SING N N 22 AJM C14 C13 SING N N 23 AJM C14 C3 SING N N 24 AJM C14 H14 SING N N 25 AJM C13 C16 SING N N 26 AJM C13 C12 SING N N 27 AJM C13 H13 SING N N 28 AJM C16 C17 SING N N 29 AJM C16 H161 SING N N 30 AJM C16 H162 SING N N 31 AJM C3 N2 SING N N 32 AJM C3 H3 SING N N 33 AJM N2 C17 SING N N 34 AJM N2 C2 SING N N 35 AJM C17 O2 SING N N 36 AJM C17 H17 SING N N 37 AJM O2 HO2 SING N N 38 AJM C2 C12 SING N N 39 AJM C2 C1 SING N N 40 AJM C2 H2 SING N N 41 AJM C12 H121 SING N N 42 AJM C12 H122 SING N N 43 AJM C1 N1 SING N N 44 AJM C1 H1 SING N N 45 AJM N1 C18 SING N N 46 AJM C18 H181 SING N N 47 AJM C18 H182 SING N N 48 AJM C18 H183 SING N N 49 # 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 AJM SMILES ACDLabs 10.04 "OC2C14c6ccccc6N(C1C5N3C(O)CC(C2C3C4)C5)C" AJM SMILES_CANONICAL CACTVS 3.341 "CN1[C@H]2[C@@H]3C[C@H]4C[C@H](O)N3[C@H]5C[C@@]2([C@H](O)[C@@H]45)c6ccccc16" AJM SMILES CACTVS 3.341 "CN1[CH]2[CH]3C[CH]4C[CH](O)N3[CH]5C[C]2([CH](O)[CH]45)c6ccccc16" AJM SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[N@]1c2ccccc2[C@@]34[C@@H]1[C@@H]5C[C@H]6C[C@@H]([N@@]5[C@@H](C3)[C@H]6[C@H]4O)O" AJM SMILES "OpenEye OEToolkits" 1.5.0 "CN1c2ccccc2C34C1C5CC6CC(N5C(C3)C6C4O)O" AJM InChI InChI 1.03 "InChI=1S/C18H22N2O2/c1-19-11-5-3-2-4-10(11)18-8-13-15(17(18)22)9-6-12(16(18)19)20(13)14(21)7-9/h2-5,9,12-17,21-22H,6-8H2,1H3/t9-,12-,13-,14-,15-,16-,17+,18+/m0/s1" AJM InChIKey InChI 1.03 CFEPCEVMXPTZPJ-OGDRVKPDSA-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 AJM "SYSTEMATIC NAME" ACDLabs 10.04 "(5aR,6S,8S,10S,11S,11aS,12aR,13R)-5-methyl-5a,6,8,9,10,11,11a,12-octahydro-5H-6,10:11,12a-dimethanoindolo[3,2-b]quinolizine-8,13-diol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site AJM "Create component" 2005-06-03 RCSB AJM "Modify descriptor" 2011-06-04 RCSB #