data_N27 # _chem_comp.id N27 _chem_comp.name "N-[(1S,3aR,6aR)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-1,2,3,3a,6,6a-hexahydropentalen-1-yl]acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H37 N O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-04-30 _chem_comp.pdbx_modified_date 2019-08-23 _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 427.621 _chem_comp.one_letter_code ? _chem_comp.three_letter_code N27 _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 6OR1 _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 N27 C01 C1 C 0 1 N N N 9.537 28.159 11.396 3.896 0.095 1.635 C01 N27 1 N27 C02 C2 C 0 1 N N N 10.022 27.172 12.201 3.059 0.275 0.624 C02 N27 2 N27 C03 C3 C 0 1 Y N N 9.063 26.055 12.656 3.518 0.054 -0.764 C03 N27 3 N27 C04 C4 C 0 1 Y N N 7.857 26.295 13.359 3.818 -1.235 -1.206 C04 N27 4 N27 C05 C5 C 0 1 Y N N 6.995 25.248 13.775 4.246 -1.434 -2.503 C05 N27 5 N27 C06 C6 C 0 1 Y N N 7.321 23.906 13.503 4.378 -0.359 -3.363 C06 N27 6 N27 C07 C7 C 0 1 Y N N 8.514 23.637 12.814 4.083 0.921 -2.931 C07 N27 7 N27 C08 C8 C 0 1 Y N N 9.362 24.695 12.405 3.647 1.133 -1.639 C08 N27 8 N27 C09 C9 C 0 1 N N R 11.557 27.232 12.614 1.639 0.704 0.888 C09 N27 9 N27 C10 C10 C 0 1 N N R 11.804 26.892 14.085 1.261 1.976 0.081 C10 N27 10 N27 C11 C11 C 0 1 N N N 12.437 25.479 13.990 0.572 1.357 -1.157 C11 N27 11 N27 C12 C12 C 0 1 N N N 13.173 25.379 12.668 0.059 0.016 -0.686 C12 N27 12 N27 C13 C13 C 0 1 N N N 14.283 24.299 12.458 -0.983 -0.802 -1.405 C13 N27 13 N27 C14 C14 C 0 1 N N N 13.908 22.819 12.045 -2.378 -0.332 -0.988 C14 N27 14 N27 C15 C15 C 0 1 N N N 12.986 21.954 13.007 -3.435 -1.162 -1.718 C15 N27 15 N27 C16 C16 C 0 1 N N N 11.928 21.006 12.304 -4.830 -0.692 -1.302 C16 N27 16 N27 C17 C17 C 0 1 N N N 11.538 19.694 13.060 -5.887 -1.522 -2.032 C17 N27 17 N27 C18 C18 C 0 1 N N N 10.066 19.242 12.933 -7.282 -1.052 -1.615 C18 N27 18 N27 C19 C19 C 0 1 N N N 12.464 26.195 11.729 0.647 -0.343 0.442 C19 N27 19 N27 C20 C20 C 0 1 Y N N 12.741 26.357 10.253 0.371 -1.600 1.168 C20 N27 20 N27 C21 C21 C 0 1 Y N N 13.992 26.753 9.731 -0.885 -1.821 1.734 C21 N27 21 N27 C22 C22 C 0 1 Y N N 14.227 26.903 8.338 -1.137 -2.997 2.410 C22 N27 22 N27 C23 C23 C 0 1 Y N N 13.204 26.665 7.408 -0.146 -3.955 2.530 C23 N27 23 N27 C24 C24 C 0 1 Y N N 11.942 26.273 7.892 1.102 -3.742 1.972 C24 N27 24 N27 C25 C25 C 0 1 Y N N 11.726 26.128 9.286 1.364 -2.573 1.287 C25 N27 25 N27 C26 C26 C 0 1 N N S 12.711 28.046 14.796 0.191 2.677 0.938 C26 N27 26 N27 C28 C27 C 0 1 N N N 13.642 26.713 16.852 -2.221 2.982 0.783 C28 N27 27 N27 C29 C28 C 0 1 N N N 12.296 26.086 17.230 -3.595 2.495 0.398 C29 N27 28 N27 C31 C29 C 0 1 N N N 13.245 28.772 13.630 0.497 2.299 2.395 C31 N27 29 N27 C32 C30 C 0 1 N N N 12.138 28.701 12.557 1.422 1.066 2.364 C32 N27 30 N27 N27 N1 N 0 1 N N N 13.788 27.584 15.747 -1.144 2.203 0.565 N27 N27 31 N27 O30 O1 O 0 1 N N N 14.633 26.432 17.542 -2.086 4.076 1.288 O30 N27 32 N27 H011 H1 H 0 0 N N N 8.501 28.147 11.091 4.938 -0.115 1.443 H011 N27 33 N27 H012 H2 H 0 0 N N N 10.189 28.953 11.063 3.538 0.162 2.652 H012 N27 34 N27 H041 H3 H 0 0 N N N 7.583 27.314 13.587 3.715 -2.075 -0.535 H041 N27 35 N27 H051 H4 H 0 0 N N N 6.083 25.482 14.304 4.478 -2.431 -2.846 H051 N27 36 N27 H061 H5 H 0 0 N N N 6.670 23.104 13.816 4.714 -0.520 -4.377 H061 N27 37 N27 H071 H6 H 0 0 N N N 8.787 22.616 12.594 4.188 1.756 -3.608 H071 N27 38 N27 H081 H7 H 0 0 N N N 10.274 24.454 11.880 3.412 2.133 -1.304 H081 N27 39 N27 H101 H8 H 0 0 N N N 10.843 26.827 14.617 2.113 2.614 -0.154 H101 N27 40 N27 H112 H9 H 0 0 N N N 11.648 24.714 14.036 -0.256 1.986 -1.484 H112 N27 41 N27 H111 H10 H 0 0 N N N 13.142 25.330 14.821 1.291 1.227 -1.965 H111 N27 42 N27 H132 H12 H 0 0 N N N 14.836 24.229 13.407 -0.863 -0.677 -2.481 H132 N27 43 N27 H131 H13 H 0 0 N N N 14.950 24.684 11.673 -0.861 -1.854 -1.146 H131 N27 44 N27 H142 H14 H 0 0 N N N 13.394 22.877 11.074 -2.497 -0.457 0.088 H142 N27 45 N27 H141 H15 H 0 0 N N N 14.853 22.269 11.927 -2.499 0.720 -1.247 H141 N27 46 N27 H152 H16 H 0 0 N N N 13.644 21.323 13.623 -3.316 -1.037 -2.795 H152 N27 47 N27 H151 H17 H 0 0 N N N 12.433 22.650 13.655 -3.314 -2.214 -1.459 H151 N27 48 N27 H162 H18 H 0 0 N N N 11.007 21.589 12.155 -4.949 -0.817 -0.225 H162 N27 49 N27 H161 H19 H 0 0 N N N 12.341 20.716 11.326 -4.951 0.360 -1.561 H161 N27 50 N27 H172 H20 H 0 0 N N N 12.172 18.883 12.673 -5.768 -1.397 -3.108 H172 N27 51 N27 H171 H21 H 0 0 N N N 11.750 19.847 14.128 -5.766 -2.574 -1.773 H171 N27 52 N27 H181 H22 H 0 0 N N N 9.916 18.314 13.504 -8.036 -1.644 -2.135 H181 N27 53 N27 H183 H23 H 0 0 N N N 9.406 20.027 13.330 -7.402 -1.177 -0.539 H183 N27 54 N27 H182 H24 H 0 0 N N N 9.828 19.063 11.874 -7.404 -0.000 -1.874 H182 N27 55 N27 H211 H26 H 0 0 N N N 14.802 26.950 10.418 -1.659 -1.074 1.642 H211 N27 56 N27 H221 H27 H 0 0 N N N 15.205 27.204 7.991 -2.109 -3.170 2.848 H221 N27 57 N27 H231 H28 H 0 0 N N N 13.380 26.780 6.349 -0.346 -4.872 3.065 H231 N27 58 N27 H241 H29 H 0 0 N N N 11.135 26.082 7.200 1.871 -4.494 2.068 H241 N27 59 N27 H251 H30 H 0 0 N N N 10.746 25.830 9.628 2.339 -2.408 0.852 H251 N27 60 N27 H261 H31 H 0 0 N N N 12.022 28.706 15.343 0.255 3.757 0.809 H261 N27 61 N27 H291 H32 H 0 0 N N N 12.426 25.442 18.112 -3.813 2.794 -0.627 H291 N27 62 N27 H293 H33 H 0 0 N N N 11.573 26.882 17.461 -3.629 1.408 0.474 H293 N27 63 N27 H292 H34 H 0 0 N N N 11.923 25.484 16.388 -4.336 2.930 1.069 H292 N27 64 N27 H312 H35 H 0 0 N N N 14.165 28.291 13.266 1.012 3.122 2.891 H312 N27 65 N27 H311 H36 H 0 0 N N N 13.458 29.818 13.893 -0.430 2.070 2.922 H311 N27 66 N27 H321 H37 H 0 0 N N N 12.559 28.906 11.562 0.932 0.241 2.880 H321 N27 67 N27 H322 H38 H 0 0 N N N 11.346 29.432 12.778 2.380 1.284 2.836 H322 N27 68 N27 H271 H39 H 0 0 N N N 14.709 27.933 15.577 -1.252 1.328 0.160 H271 N27 69 # # 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 N27 C23 C24 DOUB Y N 1 N27 C23 C22 SING Y N 2 N27 C24 C25 SING Y N 3 N27 C22 C21 DOUB Y N 4 N27 C25 C20 DOUB Y N 5 N27 C21 C20 SING Y N 6 N27 C20 C19 SING N N 7 N27 C01 C02 DOUB N N 8 N27 C19 C09 SING N N 9 N27 C19 C12 DOUB N N 10 N27 C14 C13 SING N N 11 N27 C14 C15 SING N N 12 N27 C02 C09 SING N N 13 N27 C02 C03 SING N N 14 N27 C16 C15 SING N N 15 N27 C16 C17 SING N N 16 N27 C08 C03 DOUB Y N 17 N27 C08 C07 SING Y N 18 N27 C13 C12 SING N N 19 N27 C32 C09 SING N N 20 N27 C32 C31 SING N N 21 N27 C09 C10 SING N N 22 N27 C03 C04 SING Y N 23 N27 C12 C11 SING N N 24 N27 C07 C06 DOUB Y N 25 N27 C18 C17 SING N N 26 N27 C04 C05 DOUB Y N 27 N27 C06 C05 SING Y N 28 N27 C31 C26 SING N N 29 N27 C11 C10 SING N N 30 N27 C10 C26 SING N N 31 N27 C26 N27 SING N N 32 N27 N27 C28 SING N N 33 N27 C28 C29 SING N N 34 N27 C28 O30 DOUB N N 35 N27 C01 H011 SING N N 36 N27 C01 H012 SING N N 37 N27 C04 H041 SING N N 38 N27 C05 H051 SING N N 39 N27 C06 H061 SING N N 40 N27 C07 H071 SING N N 41 N27 C08 H081 SING N N 42 N27 C10 H101 SING N N 43 N27 C11 H112 SING N N 44 N27 C11 H111 SING N N 45 N27 C13 H132 SING N N 46 N27 C13 H131 SING N N 47 N27 C14 H142 SING N N 48 N27 C14 H141 SING N N 49 N27 C15 H152 SING N N 50 N27 C15 H151 SING N N 51 N27 C16 H162 SING N N 52 N27 C16 H161 SING N N 53 N27 C17 H172 SING N N 54 N27 C17 H171 SING N N 55 N27 C18 H181 SING N N 56 N27 C18 H183 SING N N 57 N27 C18 H182 SING N N 58 N27 C21 H211 SING N N 59 N27 C22 H221 SING N N 60 N27 C23 H231 SING N N 61 N27 C24 H241 SING N N 62 N27 C25 H251 SING N N 63 N27 C26 H261 SING N N 64 N27 C29 H291 SING N N 65 N27 C29 H293 SING N N 66 N27 C29 H292 SING N N 67 N27 C31 H312 SING N N 68 N27 C31 H311 SING N N 69 N27 C32 H321 SING N N 70 N27 C32 H322 SING N N 71 N27 N27 H271 SING N N 72 # # 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 N27 SMILES ACDLabs 12.01 "C=C(\C21C(C(NC(C)=O)CC1)CC(CCCCCC)=C2c3ccccc3)c4ccccc4" N27 InChI InChI 1.03 "InChI=1S/C30H37NO/c1-4-5-6-9-18-26-21-27-28(31-23(3)32)19-20-30(27,22(2)24-14-10-7-11-15-24)29(26)25-16-12-8-13-17-25/h7-8,10-17,27-28H,2,4-6,9,18-21H2,1,3H3,(H,31,32)/t27-,28-,30-/m0/s1" N27 InChIKey InChI 1.03 JPBGUPBXHQIWOB-XEVVZDEMSA-N N27 SMILES_CANONICAL CACTVS 3.385 "CCCCCCC1=C(c2ccccc2)[C@@]3(CC[C@H](NC(C)=O)[C@@H]3C1)C(=C)c4ccccc4" N27 SMILES CACTVS 3.385 "CCCCCCC1=C(c2ccccc2)[C]3(CC[CH](NC(C)=O)[CH]3C1)C(=C)c4ccccc4" N27 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCCCCC1=C([C@@]2(CC[C@@H]([C@@H]2C1)NC(=O)C)C(=C)c3ccccc3)c4ccccc4" N27 SMILES "OpenEye OEToolkits" 2.0.7 "CCCCCCC1=C(C2(CCC(C2C1)NC(=O)C)C(=C)c3ccccc3)c4ccccc4" # # 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 N27 "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(1S,3aR,6aR)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-1,2,3,3a,6,6a-hexahydropentalen-1-yl]acetamide" N27 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-[(1~{S},3~{a}~{R},6~{a}~{R})-5-hexyl-4-phenyl-3~{a}-(1-phenylethenyl)-2,3,6,6~{a}-tetrahydro-1~{H}-pentalen-1-yl]ethanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site N27 "Create component" 2019-04-30 RCSB N27 "Other modification" 2019-05-03 RCSB N27 "Initial release" 2019-08-28 RCSB ##