data_A6V # _chem_comp.id A6V _chem_comp.name "(1R)-3-amino-1-{3-[(2,6,6-trimethylcyclohex-1-en-1-yl)methoxy]phenyl}propan-1-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H29 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-11-12 _chem_comp.pdbx_modified_date 2015-04-10 _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 303.439 _chem_comp.one_letter_code ? _chem_comp.three_letter_code A6V _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 4RSE _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 A6V O1 O1 O 0 1 N N N -35.560 133.696 9.173 4.937 0.223 1.543 O1 A6V 1 A6V C9 C9 C 0 1 N N R -36.710 132.997 9.635 4.039 -0.414 0.632 C9 A6V 2 A6V C10 C10 C 0 1 N N N -37.245 132.240 8.423 4.741 -0.628 -0.710 C10 A6V 3 A6V C11 C11 C 0 1 N N N -36.285 131.142 7.985 5.900 -1.611 -0.529 C11 A6V 4 A6V N N N 0 1 N N N -35.108 131.575 7.228 6.574 -1.816 -1.818 N A6V 5 A6V C8 C8 C 0 1 Y N N -37.696 133.969 10.250 2.826 0.457 0.432 C8 A6V 6 A6V C7 C7 C 0 1 Y N N -37.930 133.963 11.615 2.969 1.828 0.328 C7 A6V 7 A6V C6 C6 C 0 1 Y N N -38.828 134.849 12.184 1.858 2.630 0.143 C6 A6V 8 A6V C5 C5 C 0 1 Y N N -39.506 135.766 11.398 0.601 2.062 0.063 C5 A6V 9 A6V C12 C12 C 0 1 Y N N -38.361 134.900 9.460 1.572 -0.116 0.346 C12 A6V 10 A6V C4 C4 C 0 1 Y N N -39.250 135.796 10.034 0.455 0.686 0.167 C4 A6V 11 A6V O O O 0 1 N N N -39.757 136.687 9.125 -0.780 0.125 0.082 O A6V 12 A6V C3 C3 C 0 1 N N N -40.686 137.679 9.540 -1.885 1.012 -0.103 C3 A6V 13 A6V C2 C2 C 0 1 N N N -41.001 138.624 8.408 -3.162 0.216 -0.173 C2 A6V 14 A6V C13 C13 C 0 1 N N N -41.310 137.993 7.034 -3.461 -0.736 0.948 C13 A6V 15 A6V C14 C14 C 0 1 N N N -40.009 137.571 6.329 -2.615 -1.999 0.779 C14 A6V 16 A6V C15 C15 C 0 1 N N N -42.222 136.769 7.196 -3.118 -0.071 2.283 C15 A6V 17 A6V C16 C16 C 0 1 N N N -42.065 138.994 6.147 -4.943 -1.116 0.936 C16 A6V 18 A6V C17 C17 C 0 1 N N N -41.409 140.360 6.133 -5.325 -1.537 -0.488 C17 A6V 19 A6V C18 C18 C 0 1 N N N -41.372 140.942 7.527 -5.246 -0.306 -1.394 C18 A6V 20 A6V C1 C1 C 0 1 N N N -41.048 139.947 8.611 -3.937 0.400 -1.194 C1 A6V 21 A6V C C C 0 1 N N N -40.806 140.615 9.939 -3.500 1.389 -2.244 C A6V 22 A6V H1 H1 H 0 1 N N N -35.180 134.190 9.890 5.253 1.087 1.246 H1 A6V 23 A6V H2 H2 H 0 1 N N N -36.417 132.264 10.401 3.732 -1.378 1.039 H2 A6V 24 A6V H3 H3 H 0 1 N N N -37.383 132.947 7.592 4.031 -1.032 -1.431 H3 A6V 25 A6V H4 H4 H 0 1 N N N -38.213 131.786 8.683 5.127 0.325 -1.074 H4 A6V 26 A6V H5 H5 H 0 1 N N N -36.847 130.436 7.356 6.610 -1.207 0.192 H5 A6V 27 A6V H6 H6 H 0 1 N N N -35.931 130.626 8.889 5.514 -2.563 -0.165 H6 A6V 28 A6V H7 H7 H 0 1 N N N -34.551 130.779 6.993 6.884 -0.938 -2.208 H7 A6V 29 A6V H8 H8 H 0 1 N N N -35.401 132.035 6.390 7.343 -2.462 -1.725 H8 A6V 30 A6V H10 H10 H 0 1 N N N -37.405 133.258 12.243 3.951 2.273 0.390 H10 A6V 31 A6V H11 H11 H 0 1 N N N -39.002 134.825 13.250 1.972 3.701 0.063 H11 A6V 32 A6V H12 H12 H 0 1 N N N -40.221 136.445 11.838 -0.267 2.689 -0.081 H12 A6V 33 A6V H13 H13 H 0 1 N N N -38.184 134.925 8.395 1.460 -1.188 0.427 H13 A6V 34 A6V H14 H14 H 0 1 N N N -40.255 138.249 10.376 -1.936 1.709 0.734 H14 A6V 35 A6V H15 H15 H 0 1 N N N -41.614 137.189 9.870 -1.752 1.569 -1.031 H15 A6V 36 A6V H16 H16 H 0 1 N N N -39.465 136.854 6.961 -2.827 -2.690 1.595 H16 A6V 37 A6V H17 H17 H 0 1 N N N -40.251 137.100 5.365 -2.858 -2.475 -0.172 H17 A6V 38 A6V H18 H18 H 0 1 N N N -39.381 138.458 6.157 -1.558 -1.734 0.793 H18 A6V 39 A6V H19 H19 H 0 1 N N N -41.722 136.020 7.827 -3.716 0.832 2.403 H19 A6V 40 A6V H20 H20 H 0 1 N N N -43.166 137.076 7.669 -3.334 -0.761 3.098 H20 A6V 41 A6V H21 H21 H 0 1 N N N -42.431 136.335 6.207 -2.060 0.190 2.297 H21 A6V 42 A6V H22 H22 H 0 1 N N N -43.092 139.099 6.527 -5.114 -1.946 1.622 H22 A6V 43 A6V H23 H23 H 0 1 N N N -42.093 138.604 5.119 -5.543 -0.259 1.242 H23 A6V 44 A6V H24 H24 H 0 1 N N N -40.381 140.264 5.753 -4.631 -2.299 -0.844 H24 A6V 45 A6V H25 H25 H 0 1 N N N -41.982 141.030 5.476 -6.341 -1.931 -0.494 H25 A6V 46 A6V H26 H26 H 0 1 N N N -40.609 141.734 7.548 -5.333 -0.618 -2.435 H26 A6V 47 A6V H27 H27 H 0 1 N N N -42.359 141.377 7.744 -6.063 0.373 -1.153 H27 A6V 48 A6V H28 H28 H 0 1 N N N -40.574 139.852 10.697 -2.827 0.898 -2.948 H28 A6V 49 A6V H29 H29 H 0 1 N N N -39.960 141.312 9.850 -4.373 1.763 -2.777 H29 A6V 50 A6V H30 H30 H 0 1 N N N -41.707 141.169 10.240 -2.981 2.220 -1.766 H30 A6V 51 # 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 A6V C17 C16 SING N N 1 A6V C17 C18 SING N N 2 A6V C16 C13 SING N N 3 A6V C14 C13 SING N N 4 A6V C13 C15 SING N N 5 A6V C13 C2 SING N N 6 A6V N C11 SING N N 7 A6V C18 C1 SING N N 8 A6V C11 C10 SING N N 9 A6V C2 C1 DOUB N N 10 A6V C2 C3 SING N N 11 A6V C10 C9 SING N N 12 A6V C1 C SING N N 13 A6V O C3 SING N N 14 A6V O C4 SING N N 15 A6V O1 C9 SING N N 16 A6V C12 C4 DOUB Y N 17 A6V C12 C8 SING Y N 18 A6V C9 C8 SING N N 19 A6V C4 C5 SING Y N 20 A6V C8 C7 DOUB Y N 21 A6V C5 C6 DOUB Y N 22 A6V C7 C6 SING Y N 23 A6V O1 H1 SING N N 24 A6V C9 H2 SING N N 25 A6V C10 H3 SING N N 26 A6V C10 H4 SING N N 27 A6V C11 H5 SING N N 28 A6V C11 H6 SING N N 29 A6V N H7 SING N N 30 A6V N H8 SING N N 31 A6V C7 H10 SING N N 32 A6V C6 H11 SING N N 33 A6V C5 H12 SING N N 34 A6V C12 H13 SING N N 35 A6V C3 H14 SING N N 36 A6V C3 H15 SING N N 37 A6V C14 H16 SING N N 38 A6V C14 H17 SING N N 39 A6V C14 H18 SING N N 40 A6V C15 H19 SING N N 41 A6V C15 H20 SING N N 42 A6V C15 H21 SING N N 43 A6V C16 H22 SING N N 44 A6V C16 H23 SING N N 45 A6V C17 H24 SING N N 46 A6V C17 H25 SING N N 47 A6V C18 H26 SING N N 48 A6V C18 H27 SING N N 49 A6V C H28 SING N N 50 A6V C H29 SING N N 51 A6V C H30 SING N N 52 # 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 A6V SMILES ACDLabs 12.01 "OC(c2cc(OCC1=C(C)CCCC1(C)C)ccc2)CCN" A6V InChI InChI 1.03 "InChI=1S/C19H29NO2/c1-14-6-5-10-19(2,3)17(14)13-22-16-8-4-7-15(12-16)18(21)9-11-20/h4,7-8,12,18,21H,5-6,9-11,13,20H2,1-3H3/t18-/m1/s1" A6V InChIKey InChI 1.03 IMAIQFBFQHDLHJ-GOSISDBHSA-N A6V SMILES_CANONICAL CACTVS 3.385 "CC1=C(COc2cccc(c2)[C@H](O)CCN)C(C)(C)CCC1" A6V SMILES CACTVS 3.385 "CC1=C(COc2cccc(c2)[CH](O)CCN)C(C)(C)CCC1" A6V SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC1=C(C(CCC1)(C)C)COc2cccc(c2)[C@@H](CCN)O" A6V SMILES "OpenEye OEToolkits" 1.7.6 "CC1=C(C(CCC1)(C)C)COc2cccc(c2)C(CCN)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 A6V "SYSTEMATIC NAME" ACDLabs 12.01 "(1R)-3-amino-1-{3-[(2,6,6-trimethylcyclohex-1-en-1-yl)methoxy]phenyl}propan-1-ol" A6V "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(1R)-3-azanyl-1-[3-[(2,6,6-trimethylcyclohexen-1-yl)methoxy]phenyl]propan-1-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 A6V "Create component" 2014-11-12 RCSB A6V "Initial release" 2015-04-15 RCSB #