data_4A0 # _chem_comp.id 4A0 _chem_comp.name "2-[({2-[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]dec-1-yl]ethyl}amino)methyl]phenol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H27 N O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-02-19 _chem_comp.pdbx_modified_date 2015-05-01 _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 285.424 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4A0 _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 4Y2X _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 4A0 C20 C1 C 0 1 Y N N -18.686 -5.280 61.990 5.836 1.485 0.239 C20 4A0 1 4A0 C21 C2 C 0 1 Y N N -18.492 -6.147 60.938 6.457 0.282 0.525 C21 4A0 2 4A0 C17 C3 C 0 1 Y N N -18.195 -5.554 63.238 4.535 1.500 -0.226 C17 4A0 3 4A0 C18 C4 C 0 1 Y N N -17.802 -7.323 61.133 5.777 -0.907 0.347 C18 4A0 4 4A0 C5 C5 C 0 1 Y N N -17.496 -6.715 63.449 3.852 0.313 -0.411 C5 4A0 5 4A0 C9 C6 C 0 1 Y N N -17.316 -7.588 62.391 4.470 -0.894 -0.119 C9 4A0 6 4A0 C10 C7 C 0 1 N N N -17.833 -11.898 70.577 -4.250 0.208 -1.677 C10 4A0 7 4A0 C11 C8 C 0 1 N N N -15.706 -11.959 69.348 -4.961 1.171 0.516 C11 4A0 8 4A0 C12 C9 C 0 1 N N N -17.598 -13.480 68.722 -4.880 -1.307 0.206 C12 4A0 9 4A0 C6 C10 C 0 1 N N N -17.190 -9.994 69.036 -2.575 1.338 -0.207 C6 4A0 10 4A0 C8 C11 C 0 1 N N N -19.008 -11.482 68.410 -2.495 -1.140 -0.517 C8 4A0 11 4A0 C7 C12 C 0 1 N N N -16.897 -11.671 67.167 -3.205 -0.177 1.676 C7 4A0 12 4A0 C2 C13 C 0 1 N N N -16.693 -11.040 70.040 -4.029 1.351 -0.684 C2 4A0 13 4A0 C4 C14 C 0 1 N N N -18.559 -12.545 69.411 -3.949 -1.127 -0.994 C4 4A0 14 4A0 C3 C15 C 0 1 N N N -16.409 -12.683 68.196 -4.659 -0.165 1.200 C3 4A0 15 4A0 C1 C16 C 0 1 N N N -17.830 -10.701 67.849 -2.274 0.003 0.476 C1 4A0 16 4A0 C16 C17 C 0 1 N N N -16.967 -7.016 64.811 2.433 0.330 -0.918 C16 4A0 17 4A0 C15 C18 C 0 1 N N N -18.294 -9.736 66.786 -0.820 -0.009 0.953 C15 4A0 18 4A0 C19 C19 C 0 1 N N N -17.454 -8.485 66.579 0.112 0.171 -0.248 C19 4A0 19 4A0 N13 N1 N 0 1 N N N -17.506 -8.306 65.152 1.508 0.159 0.210 N13 4A0 20 4A0 O14 O1 O 0 1 N N N -16.617 -8.763 62.584 3.799 -2.063 -0.295 O14 4A0 21 4A0 H1 H1 H 0 1 N N N -19.237 -4.365 61.827 6.368 2.414 0.383 H1 4A0 22 4A0 H2 H2 H 0 1 N N N -18.881 -5.905 59.960 7.474 0.273 0.888 H2 4A0 23 4A0 H3 H3 H 0 1 N N N -18.357 -4.861 64.050 4.051 2.440 -0.445 H3 4A0 24 4A0 H4 H4 H 0 1 N N N -17.647 -8.017 60.320 6.262 -1.845 0.571 H4 4A0 25 4A0 H5 H5 H 0 1 N N N -18.534 -11.267 71.143 -5.286 0.217 -2.017 H5 4A0 26 4A0 H6 H6 H 0 1 N N N -17.427 -12.679 71.237 -3.586 0.336 -2.532 H6 4A0 27 4A0 H7 H7 H 0 1 N N N -15.325 -12.698 70.068 -4.803 1.985 1.224 H7 4A0 28 4A0 H8 H8 H 0 1 N N N -14.868 -11.367 68.952 -5.996 1.179 0.177 H8 4A0 29 4A0 H9 H9 H 0 1 N N N -18.107 -13.977 67.883 -5.916 -1.299 -0.133 H9 4A0 30 4A0 H10 H10 H 0 1 N N N -17.245 -14.237 69.438 -4.666 -2.259 0.693 H10 4A0 31 4A0 H11 H11 H 0 1 N N N -16.342 -9.386 68.688 -1.911 1.467 -1.063 H11 4A0 32 4A0 H12 H12 H 0 1 N N N -17.933 -9.343 69.521 -2.418 2.152 0.500 H12 4A0 33 4A0 H13 H13 H 0 1 N N N -19.691 -10.783 68.915 -2.280 -2.091 -0.030 H13 4A0 34 4A0 H14 H14 H 0 1 N N N -19.536 -11.975 67.580 -1.831 -1.011 -1.372 H14 4A0 35 4A0 H15 H15 H 0 1 N N N -17.431 -12.193 66.359 -3.048 0.637 2.384 H15 4A0 36 4A0 H16 H16 H 0 1 N N N -16.038 -11.126 66.747 -2.991 -1.128 2.163 H16 4A0 37 4A0 H17 H17 H 0 1 N N N -16.194 -10.530 70.878 -4.244 2.302 -1.171 H17 4A0 38 4A0 H18 H18 H 0 1 N N N -19.433 -13.104 69.777 -4.106 -1.941 -1.701 H18 4A0 39 4A0 H19 H19 H 0 1 N N N -15.697 -13.371 67.716 -5.323 -0.293 2.055 H19 4A0 40 4A0 H20 H20 H 0 1 N N N -15.868 -7.049 64.799 2.234 1.283 -1.410 H20 4A0 41 4A0 H21 H21 H 0 1 N N N -17.303 -6.256 65.531 2.292 -0.483 -1.630 H21 4A0 42 4A0 H22 H22 H 0 1 N N N -19.311 -9.413 67.051 -0.663 0.805 1.660 H22 4A0 43 4A0 H23 H23 H 0 1 N N N -18.320 -10.281 65.831 -0.605 -0.960 1.440 H23 4A0 44 4A0 H24 H24 H 0 1 N N N -16.420 -8.639 66.923 -0.046 -0.643 -0.955 H24 4A0 45 4A0 H25 H25 H 0 1 N N N -17.890 -7.622 67.104 -0.103 1.122 -0.735 H25 4A0 46 4A0 H26 H26 H 0 1 N N N -18.455 -8.363 64.843 1.713 -0.686 0.721 H26 4A0 47 4A0 H28 H28 H 0 1 N N N -16.340 -8.822 63.491 3.308 -2.356 0.485 H28 4A0 48 # 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 4A0 C21 C18 DOUB Y N 1 4A0 C21 C20 SING Y N 2 4A0 C18 C9 SING Y N 3 4A0 C20 C17 DOUB Y N 4 4A0 C9 O14 SING N N 5 4A0 C9 C5 DOUB Y N 6 4A0 C17 C5 SING Y N 7 4A0 C5 C16 SING N N 8 4A0 C16 N13 SING N N 9 4A0 N13 C19 SING N N 10 4A0 C19 C15 SING N N 11 4A0 C15 C1 SING N N 12 4A0 C7 C1 SING N N 13 4A0 C7 C3 SING N N 14 4A0 C1 C8 SING N N 15 4A0 C1 C6 SING N N 16 4A0 C3 C12 SING N N 17 4A0 C3 C11 SING N N 18 4A0 C8 C4 SING N N 19 4A0 C12 C4 SING N N 20 4A0 C6 C2 SING N N 21 4A0 C11 C2 SING N N 22 4A0 C4 C10 SING N N 23 4A0 C2 C10 SING N N 24 4A0 C20 H1 SING N N 25 4A0 C21 H2 SING N N 26 4A0 C17 H3 SING N N 27 4A0 C18 H4 SING N N 28 4A0 C10 H5 SING N N 29 4A0 C10 H6 SING N N 30 4A0 C11 H7 SING N N 31 4A0 C11 H8 SING N N 32 4A0 C12 H9 SING N N 33 4A0 C12 H10 SING N N 34 4A0 C6 H11 SING N N 35 4A0 C6 H12 SING N N 36 4A0 C8 H13 SING N N 37 4A0 C8 H14 SING N N 38 4A0 C7 H15 SING N N 39 4A0 C7 H16 SING N N 40 4A0 C2 H17 SING N N 41 4A0 C4 H18 SING N N 42 4A0 C3 H19 SING N N 43 4A0 C16 H20 SING N N 44 4A0 C16 H21 SING N N 45 4A0 C15 H22 SING N N 46 4A0 C15 H23 SING N N 47 4A0 C19 H24 SING N N 48 4A0 C19 H25 SING N N 49 4A0 N13 H26 SING N N 50 4A0 O14 H28 SING N N 51 # 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 4A0 SMILES ACDLabs 12.01 "Oc1ccccc1CNCCC24CC3CC(CC(C2)C3)C4" 4A0 InChI InChI 1.03 "InChI=1S/C19H27NO/c21-18-4-2-1-3-17(18)13-20-6-5-19-10-14-7-15(11-19)9-16(8-14)12-19/h1-4,14-16,20-21H,5-13H2/t14-,15+,16-,19+" 4A0 InChIKey InChI 1.03 ZQPUAJLAXSAIEG-IAKCYEPBSA-N 4A0 SMILES_CANONICAL CACTVS 3.385 "Oc1ccccc1CNCCC23CC4CC(CC(C4)C2)C3" 4A0 SMILES CACTVS 3.385 "Oc1ccccc1CNCCC23CC4CC(CC(C4)C2)C3" 4A0 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccc(c(c1)CNCCC23CC4CC(C2)CC(C4)C3)O" 4A0 SMILES "OpenEye OEToolkits" 1.9.2 "c1ccc(c(c1)CNCCC23CC4CC(C2)CC(C4)C3)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 4A0 "SYSTEMATIC NAME" ACDLabs 12.01 "2-[({2-[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]dec-1-yl]ethyl}amino)methyl]phenol" 4A0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2-[[2-(1-adamantyl)ethylamino]methyl]phenol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4A0 "Create component" 2015-02-19 RCSB 4A0 "Initial release" 2015-05-06 RCSB #