data_AXJ # _chem_comp.id AXJ _chem_comp.name "[(2~{R})-1-[[(1~{R},5~{S})-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]pyrrolidin-2-yl]methanol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H25 N O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-07-28 _chem_comp.pdbx_modified_date 2018-08-03 _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 235.365 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AXJ _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 5Q1U _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 AXJ N1 N1 N 0 1 N N N -7.120 20.722 21.793 -1.452 0.183 0.225 N1 AXJ 1 AXJ C4 C1 C 0 1 N N N -4.575 20.431 25.497 2.784 1.852 -0.191 C4 AXJ 2 AXJ C5 C2 C 0 1 N N N -5.053 20.074 24.111 1.364 1.822 0.320 C5 AXJ 3 AXJ C6 C3 C 0 1 N N N -6.324 19.718 23.919 0.860 0.696 0.770 C6 AXJ 4 AXJ C7 C4 C 0 1 N N R -7.203 19.657 25.159 1.753 -0.532 0.740 C7 AXJ 5 AXJ C8 C5 C 0 1 N N N -6.966 21.002 25.912 3.172 -0.202 1.241 C8 AXJ 6 AXJ C10 C6 C 0 1 N N N -7.043 20.612 20.288 -1.206 -1.232 -0.125 C10 AXJ 7 AXJ C13 C7 C 0 1 N N R -8.385 21.485 22.147 -2.863 0.329 0.627 C13 AXJ 8 AXJ C15 C8 C 0 1 N N N -5.619 17.719 26.082 1.502 -0.160 -1.801 C15 AXJ 9 AXJ C1 C9 C 0 1 N N N -7.387 18.647 27.570 3.060 -1.990 -0.940 C1 AXJ 10 AXJ C2 C10 C 0 1 N N N -6.478 18.957 26.371 2.405 -0.636 -0.660 C2 AXJ 11 AXJ C3 C11 C 0 1 N N S -5.716 20.316 26.503 3.379 0.438 -0.147 C3 AXJ 12 AXJ C9 C12 C 0 1 N N N -6.951 19.439 22.576 -0.551 0.626 1.297 C9 AXJ 13 AXJ C11 C13 C 0 1 N N N -8.270 21.282 19.772 -2.290 -2.025 0.647 C11 AXJ 14 AXJ C12 C14 C 0 1 N N N -9.252 21.290 20.912 -3.509 -1.071 0.544 C12 AXJ 15 AXJ C14 C15 C 0 1 N N N -8.039 22.943 22.458 -3.579 1.290 -0.324 C14 AXJ 16 AXJ O1 O1 O 0 1 N N N -6.717 23.254 22.037 -3.621 0.721 -1.634 O1 AXJ 17 AXJ H2 H2 H 0 1 N N N -3.765 19.746 25.788 2.793 2.218 -1.217 H2 AXJ 18 AXJ H3 H3 H 0 1 N N N -4.198 21.464 25.495 3.380 2.516 0.436 H3 AXJ 19 AXJ H4 H4 H 0 1 N N N -4.368 20.107 23.277 0.766 2.721 0.315 H4 AXJ 20 AXJ H5 H5 H 0 1 N N N -8.254 19.371 25.004 1.301 -1.438 1.143 H5 AXJ 21 AXJ H6 H6 H 0 1 N N N -6.760 21.868 25.265 3.194 0.512 2.064 H6 AXJ 22 AXJ H7 H7 H 0 1 N N N -7.742 21.268 26.645 3.792 -1.080 1.419 H7 AXJ 23 AXJ H8 H8 H 0 1 N N N -7.025 19.556 19.981 -1.318 -1.383 -1.199 H8 AXJ 24 AXJ H9 H9 H 0 1 N N N -6.142 21.119 19.912 -0.210 -1.535 0.198 H9 AXJ 25 AXJ H10 H10 H 0 1 N N N -8.869 21.023 23.020 -2.921 0.706 1.648 H10 AXJ 26 AXJ H11 H11 H 0 1 N N N -5.183 17.347 27.021 1.240 0.886 -1.644 H11 AXJ 27 AXJ H12 H12 H 0 1 N N N -6.246 16.934 25.633 2.030 -0.264 -2.749 H12 AXJ 28 AXJ H13 H13 H 0 1 N N N -4.812 17.987 25.384 0.595 -0.763 -1.822 H13 AXJ 29 AXJ H14 H14 H 0 1 N N N -6.797 18.162 28.362 2.310 -2.777 -0.874 H14 AXJ 30 AXJ H15 H15 H 0 1 N N N -7.818 19.583 27.955 3.494 -1.984 -1.940 H15 AXJ 31 AXJ H16 H16 H 0 1 N N N -8.197 17.974 27.252 3.844 -2.172 -0.205 H16 AXJ 32 AXJ H17 H17 H 0 1 N N N -5.468 20.607 27.534 4.396 0.376 -0.535 H17 AXJ 33 AXJ H18 H18 H 0 1 N N N -7.937 18.974 22.726 -0.858 1.611 1.646 H18 AXJ 34 AXJ H19 H19 H 0 1 N N N -6.304 18.752 22.010 -0.595 -0.083 2.124 H19 AXJ 35 AXJ H20 H20 H 0 1 N N N -8.040 22.311 19.459 -2.497 -2.977 0.160 H20 AXJ 36 AXJ H21 H21 H 0 1 N N N -8.680 20.722 18.919 -1.998 -2.174 1.686 H21 AXJ 37 AXJ H22 H22 H 0 1 N N N -9.969 22.117 20.804 -4.194 -1.229 1.376 H22 AXJ 38 AXJ H23 H23 H 0 1 N N N -9.797 20.336 20.964 -4.022 -1.202 -0.409 H23 AXJ 39 AXJ H24 H24 H 0 1 N N N -8.119 23.108 23.543 -4.596 1.462 0.031 H24 AXJ 40 AXJ H25 H25 H 0 1 N N N -8.748 23.601 21.933 -3.041 2.237 -0.356 H25 AXJ 41 AXJ H26 H26 H 0 1 N N N -6.525 24.162 22.240 -4.062 1.277 -2.290 H26 AXJ 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 AXJ C11 C10 SING N N 1 AXJ C11 C12 SING N N 2 AXJ C10 N1 SING N N 3 AXJ C12 C13 SING N N 4 AXJ N1 C13 SING N N 5 AXJ N1 C9 SING N N 6 AXJ O1 C14 SING N N 7 AXJ C13 C14 SING N N 8 AXJ C9 C6 SING N N 9 AXJ C6 C5 DOUB N N 10 AXJ C6 C7 SING N N 11 AXJ C5 C4 SING N N 12 AXJ C7 C8 SING N N 13 AXJ C7 C2 SING N N 14 AXJ C4 C3 SING N N 15 AXJ C8 C3 SING N N 16 AXJ C15 C2 SING N N 17 AXJ C2 C3 SING N N 18 AXJ C2 C1 SING N N 19 AXJ C4 H2 SING N N 20 AXJ C4 H3 SING N N 21 AXJ C5 H4 SING N N 22 AXJ C7 H5 SING N N 23 AXJ C8 H6 SING N N 24 AXJ C8 H7 SING N N 25 AXJ C10 H8 SING N N 26 AXJ C10 H9 SING N N 27 AXJ C13 H10 SING N N 28 AXJ C15 H11 SING N N 29 AXJ C15 H12 SING N N 30 AXJ C15 H13 SING N N 31 AXJ C1 H14 SING N N 32 AXJ C1 H15 SING N N 33 AXJ C1 H16 SING N N 34 AXJ C3 H17 SING N N 35 AXJ C9 H18 SING N N 36 AXJ C9 H19 SING N N 37 AXJ C11 H20 SING N N 38 AXJ C11 H21 SING N N 39 AXJ C12 H22 SING N N 40 AXJ C12 H23 SING N N 41 AXJ C14 H24 SING N N 42 AXJ C14 H25 SING N N 43 AXJ O1 H26 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 AXJ InChI InChI 1.03 "InChI=1S/C15H25NO/c1-15(2)12-6-5-11(14(15)8-12)9-16-7-3-4-13(16)10-17/h5,12-14,17H,3-4,6-10H2,1-2H3/t12-,13+,14-/m0/s1" AXJ InChIKey InChI 1.03 MTWNYZLGPQWNAM-MJBXVCDLSA-N AXJ SMILES_CANONICAL CACTVS 3.385 "CC1(C)[C@H]2CC=C(CN3CCC[C@@H]3CO)[C@@H]1C2" AXJ SMILES CACTVS 3.385 "CC1(C)[CH]2CC=C(CN3CCC[CH]3CO)[CH]1C2" AXJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC1([C@H]2CC=C([C@@H]1C2)CN3CCC[C@@H]3CO)C" AXJ SMILES "OpenEye OEToolkits" 2.0.6 "CC1(C2CC=C(C1C2)CN3CCCC3CO)C" # 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 AXJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[(2~{R})-1-[[(1~{R},5~{S})-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]pyrrolidin-2-yl]methanol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site AXJ "Create component" 2017-07-28 RCSB AXJ "Initial release" 2018-08-08 RCSB #