data_HJ4 # _chem_comp.id HJ4 _chem_comp.name "(8S,11R,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-17-(3,3-dimethylbut-1-yn-1-yl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-one (non-preferred name)" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C32 H41 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-07-03 _chem_comp.pdbx_modified_date 2018-09-28 _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 471.673 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HJ4 _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 6DXK _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 HJ4 C2 C1 C 0 1 N N N -21.150 -16.851 -31.030 -1.603 5.105 0.964 C2 HJ4 1 HJ4 C3 C2 C 0 1 N N N -21.842 -17.274 -29.763 -1.013 4.148 1.965 C3 HJ4 2 HJ4 C4 C3 C 0 1 N N N -21.557 -16.375 -28.548 -1.427 2.714 1.621 C4 HJ4 3 HJ4 C5 C4 C 0 1 N N N -21.223 -14.921 -28.888 -1.128 2.458 0.162 C5 HJ4 4 HJ4 C6 C5 C 0 1 N N N -21.482 -13.858 -28.031 -0.613 1.291 -0.225 C6 HJ4 5 HJ4 C7 C6 C 0 1 N N R -22.082 -14.062 -26.646 -0.388 0.239 0.843 C7 HJ4 6 HJ4 C11 C7 C 0 1 Y N N -20.508 -15.501 -23.482 -2.324 -2.967 1.310 C11 HJ4 7 HJ4 C12 C8 C 0 1 Y N N -19.126 -15.497 -23.737 -3.489 -2.691 0.605 C12 HJ4 8 HJ4 N13 N1 N 0 1 N N N -18.200 -15.938 -22.769 -4.503 -3.649 0.528 N13 HJ4 9 HJ4 C15 C9 C 0 1 N N N -17.009 -15.130 -22.445 -4.396 -4.893 1.295 C15 HJ4 10 HJ4 C16 C10 C 0 1 Y N N -18.704 -15.002 -24.976 -3.644 -1.462 -0.022 C16 HJ4 11 HJ4 C17 C11 C 0 1 Y N N -19.612 -14.547 -25.919 -2.640 -0.517 0.057 C17 HJ4 12 HJ4 C18 C12 C 0 1 N N N -22.854 -12.817 -26.100 0.973 -0.449 0.657 C18 HJ4 13 HJ4 C19 C13 C 0 1 N N S -22.114 -11.463 -26.265 1.047 -0.914 -0.787 C19 HJ4 14 HJ4 C21 C14 C 0 1 N N S -21.840 -11.340 -27.801 1.121 0.357 -1.674 C21 HJ4 15 HJ4 C23 C15 C 0 1 N N N -22.082 -9.122 -26.858 2.610 -1.288 -2.634 C23 HJ4 16 HJ4 C24 C16 C 0 1 N N S -22.907 -10.138 -26.032 2.309 -1.686 -1.168 C24 HJ4 17 HJ4 C27 C17 C 0 1 N N N -26.807 -10.029 -27.443 5.438 -0.597 1.277 C27 HJ4 18 HJ4 C30 C18 C 0 1 N N N -26.988 -10.988 -28.626 5.704 0.902 1.127 C30 HJ4 19 HJ4 C32 C19 C 0 1 N N S -21.064 -12.454 -28.439 -0.259 1.001 -1.662 C32 HJ4 20 HJ4 C33 C20 C 0 1 N N N -20.814 -12.235 -29.939 -0.243 2.241 -2.541 C33 HJ4 21 HJ4 C34 C21 C 0 1 N N N -19.887 -13.342 -30.458 -1.452 3.136 -2.273 C34 HJ4 22 HJ4 C35 C22 C 0 1 N N N -20.570 -14.662 -30.188 -1.438 3.504 -0.811 C35 HJ4 23 HJ4 C36 C23 C 0 1 N N N -20.554 -15.600 -31.177 -1.709 4.761 -0.394 C36 HJ4 24 HJ4 O1 O1 O 0 1 N N N -21.096 -17.633 -31.953 -1.998 6.191 1.338 O1 HJ4 25 HJ4 C9 C24 C 0 1 Y N N -21.001 -14.568 -25.676 -1.481 -0.794 0.759 C9 HJ4 26 HJ4 C10 C25 C 0 1 Y N N -21.414 -15.044 -24.434 -1.326 -2.015 1.389 C10 HJ4 27 HJ4 C14 C26 C 0 1 N N N -18.431 -17.156 -21.985 -5.674 -3.410 -0.320 C14 HJ4 28 HJ4 C20 C27 C 0 1 N N N -20.840 -11.461 -25.369 -0.194 -1.739 -1.134 C20 HJ4 29 HJ4 C22 C28 C 0 1 N N N -21.243 -9.933 -27.875 1.546 -0.228 -3.027 C22 HJ4 30 HJ4 C25 C29 C 0 1 N N N -24.318 -10.112 -26.506 3.427 -1.296 -0.294 C25 HJ4 31 HJ4 C26 C30 C 0 1 N N N -25.440 -10.119 -26.893 4.319 -0.986 0.403 C26 HJ4 32 HJ4 C28 C31 C 0 1 N N N -27.789 -10.465 -26.374 6.691 -1.379 0.880 C28 HJ4 33 HJ4 C29 C32 C 0 1 N N N -27.137 -8.589 -27.845 5.081 -0.908 2.731 C29 HJ4 34 HJ4 O31 O2 O 0 1 N N N -22.912 -9.710 -24.667 2.074 -3.093 -1.076 O31 HJ4 35 HJ4 H1 H1 H 0 1 N N N -22.927 -17.270 -29.946 0.074 4.226 1.944 H1 HJ4 36 HJ4 H2 H2 H 0 1 N N N -21.516 -18.296 -29.518 -1.374 4.399 2.962 H2 HJ4 37 HJ4 H3 H3 H 0 1 N N N -22.448 -16.379 -27.903 -0.865 2.013 2.237 H3 HJ4 38 HJ4 H4 H4 H 0 1 N N N -20.705 -16.802 -27.999 -2.494 2.588 1.804 H4 HJ4 39 HJ4 H5 H5 H 0 1 N N N -22.824 -14.869 -26.738 -0.418 0.713 1.824 H5 HJ4 40 HJ4 H6 H6 H 0 1 N N N -20.872 -15.864 -22.533 -2.201 -3.922 1.799 H6 HJ4 41 HJ4 H7 H7 H 0 1 N N N -16.417 -15.642 -21.672 -3.512 -4.852 1.931 H7 HJ4 42 HJ4 H8 H8 H 0 1 N N N -16.397 -15.000 -23.350 -5.284 -5.015 1.914 H8 HJ4 43 HJ4 H9 H9 H 0 1 N N N -17.325 -14.145 -22.072 -4.313 -5.736 0.609 H9 HJ4 44 HJ4 H10 H10 H 0 1 N N N -17.648 -14.974 -25.202 -4.549 -1.245 -0.571 H10 HJ4 45 HJ4 H11 H11 H 0 1 N N N -19.247 -14.167 -26.862 -2.758 0.438 -0.433 H11 HJ4 46 HJ4 H12 H12 H 0 1 N N N -23.813 -12.749 -26.634 1.778 0.257 0.861 H12 HJ4 47 HJ4 H13 H13 H 0 1 N N N -23.042 -12.975 -25.028 1.051 -1.305 1.328 H13 HJ4 48 HJ4 H14 H14 H 0 1 N N N -22.822 -11.299 -28.294 1.881 1.043 -1.299 H14 HJ4 49 HJ4 H15 H15 H 0 1 N N N -21.418 -8.548 -26.195 3.609 -0.859 -2.707 H15 HJ4 50 HJ4 H16 H16 H 0 1 N N N -22.755 -8.433 -27.389 2.529 -2.160 -3.282 H16 HJ4 51 HJ4 H17 H17 H 0 1 N N N -26.745 -12.013 -28.309 4.811 1.460 1.410 H17 HJ4 52 HJ4 H18 H18 H 0 1 N N N -28.031 -10.950 -28.973 6.533 1.191 1.774 H18 HJ4 53 HJ4 H19 H19 H 0 1 N N N -26.318 -10.689 -29.446 5.959 1.125 0.090 H19 HJ4 54 HJ4 H20 H20 H 0 1 N N N -20.060 -12.351 -28.000 -0.982 0.296 -2.070 H20 HJ4 55 HJ4 H21 H21 H 0 1 N N N -20.340 -11.254 -30.095 0.668 2.805 -2.345 H21 HJ4 56 HJ4 H22 H22 H 0 1 N N N -21.770 -12.271 -30.481 -0.254 1.935 -3.587 H22 HJ4 57 HJ4 H23 H23 H 0 1 N N N -18.922 -13.303 -29.931 -1.385 4.038 -2.881 H23 HJ4 58 HJ4 H24 H24 H 0 1 N N N -19.721 -13.218 -31.538 -2.370 2.598 -2.509 H24 HJ4 59 HJ4 H25 H25 H 0 1 N N N -20.061 -15.365 -32.109 -2.011 5.509 -1.113 H25 HJ4 60 HJ4 H26 H26 H 0 1 N N N -22.469 -15.059 -24.203 -0.422 -2.227 1.940 H26 HJ4 61 HJ4 H27 H27 H 0 1 N N N -17.590 -17.313 -21.294 -5.482 -3.796 -1.321 H27 HJ4 62 HJ4 H28 H28 H 0 1 N N N -19.363 -17.051 -21.410 -6.540 -3.916 0.105 H28 HJ4 63 HJ4 H29 H29 H 0 1 N N N -18.514 -18.018 -22.663 -5.869 -2.339 -0.375 H29 HJ4 64 HJ4 H30 H30 H 0 1 N N N -21.134 -11.551 -24.313 -1.069 -1.090 -1.149 H30 HJ4 65 HJ4 H31 H31 H 0 1 N N N -20.197 -12.310 -25.644 -0.064 -2.197 -2.115 H31 HJ4 66 HJ4 H32 H32 H 0 1 N N N -20.289 -10.521 -25.517 -0.333 -2.519 -0.385 H32 HJ4 67 HJ4 H33 H33 H 0 1 N N N -20.181 -9.942 -27.588 0.699 -0.700 -3.526 H33 HJ4 68 HJ4 H34 H34 H 0 1 N N N -21.345 -9.517 -28.888 1.986 0.543 -3.660 H34 HJ4 69 HJ4 H35 H35 H 0 1 N N N -27.697 -9.804 -25.500 6.946 -1.157 -0.156 H35 HJ4 70 HJ4 H36 H36 H 0 1 N N N -28.813 -10.407 -26.771 7.520 -1.091 1.527 H36 HJ4 71 HJ4 H37 H37 H 0 1 N N N -27.570 -11.501 -26.075 6.502 -2.447 0.987 H37 HJ4 72 HJ4 H38 H38 H 0 1 N N N -26.999 -7.925 -26.979 4.891 -1.976 2.838 H38 HJ4 73 HJ4 H39 H39 H 0 1 N N N -26.468 -8.273 -28.659 5.909 -0.620 3.379 H39 HJ4 74 HJ4 H40 H40 H 0 1 N N N -28.181 -8.534 -28.186 4.188 -0.351 3.014 H40 HJ4 75 HJ4 H41 H41 H 0 1 N N N -23.415 -10.323 -24.144 2.841 -3.635 -1.307 H41 HJ4 76 # 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 HJ4 O1 C2 DOUB N N 1 HJ4 C36 C2 SING N N 2 HJ4 C36 C35 DOUB N N 3 HJ4 C2 C3 SING N N 4 HJ4 C34 C35 SING N N 5 HJ4 C34 C33 SING N N 6 HJ4 C35 C5 SING N N 7 HJ4 C33 C32 SING N N 8 HJ4 C3 C4 SING N N 9 HJ4 C5 C4 SING N N 10 HJ4 C5 C6 DOUB N N 11 HJ4 C30 C27 SING N N 12 HJ4 C32 C6 SING N N 13 HJ4 C32 C21 SING N N 14 HJ4 C6 C7 SING N N 15 HJ4 C22 C21 SING N N 16 HJ4 C22 C23 SING N N 17 HJ4 C29 C27 SING N N 18 HJ4 C21 C19 SING N N 19 HJ4 C27 C26 SING N N 20 HJ4 C27 C28 SING N N 21 HJ4 C26 C25 TRIP N N 22 HJ4 C23 C24 SING N N 23 HJ4 C7 C18 SING N N 24 HJ4 C7 C9 SING N N 25 HJ4 C25 C24 SING N N 26 HJ4 C19 C18 SING N N 27 HJ4 C19 C24 SING N N 28 HJ4 C19 C20 SING N N 29 HJ4 C24 O31 SING N N 30 HJ4 C17 C9 DOUB Y N 31 HJ4 C17 C16 SING Y N 32 HJ4 C9 C10 SING Y N 33 HJ4 C16 C12 DOUB Y N 34 HJ4 C10 C11 DOUB Y N 35 HJ4 C12 C11 SING Y N 36 HJ4 C12 N13 SING N N 37 HJ4 N13 C15 SING N N 38 HJ4 N13 C14 SING N N 39 HJ4 C3 H1 SING N N 40 HJ4 C3 H2 SING N N 41 HJ4 C4 H3 SING N N 42 HJ4 C4 H4 SING N N 43 HJ4 C7 H5 SING N N 44 HJ4 C11 H6 SING N N 45 HJ4 C15 H7 SING N N 46 HJ4 C15 H8 SING N N 47 HJ4 C15 H9 SING N N 48 HJ4 C16 H10 SING N N 49 HJ4 C17 H11 SING N N 50 HJ4 C18 H12 SING N N 51 HJ4 C18 H13 SING N N 52 HJ4 C21 H14 SING N N 53 HJ4 C23 H15 SING N N 54 HJ4 C23 H16 SING N N 55 HJ4 C30 H17 SING N N 56 HJ4 C30 H18 SING N N 57 HJ4 C30 H19 SING N N 58 HJ4 C32 H20 SING N N 59 HJ4 C33 H21 SING N N 60 HJ4 C33 H22 SING N N 61 HJ4 C34 H23 SING N N 62 HJ4 C34 H24 SING N N 63 HJ4 C36 H25 SING N N 64 HJ4 C10 H26 SING N N 65 HJ4 C14 H27 SING N N 66 HJ4 C14 H28 SING N N 67 HJ4 C14 H29 SING N N 68 HJ4 C20 H30 SING N N 69 HJ4 C20 H31 SING N N 70 HJ4 C20 H32 SING N N 71 HJ4 C22 H33 SING N N 72 HJ4 C22 H34 SING N N 73 HJ4 C28 H35 SING N N 74 HJ4 C28 H36 SING N N 75 HJ4 C28 H37 SING N N 76 HJ4 C29 H38 SING N N 77 HJ4 C29 H39 SING N N 78 HJ4 C29 H40 SING N N 79 HJ4 O31 H41 SING N N 80 # 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 HJ4 SMILES ACDLabs 12.01 "C4(CCC3=C2C(CC1(C(CCC1C2CCC3=C4)(O)C#CC(C)(C)C)C)c5ccc(cc5)N(C)C)=O" HJ4 InChI InChI 1.03 "InChI=1S/C32H41NO2/c1-30(2,3)17-18-32(35)16-15-28-26-13-9-22-19-24(34)12-14-25(22)29(26)27(20-31(28,32)4)21-7-10-23(11-8-21)33(5)6/h7-8,10-11,19,26-28,35H,9,12-16,20H2,1-6H3/t26-,27+,28-,31-,32+/m0/s1" HJ4 InChIKey InChI 1.03 MKYOYWSMPLRHDW-SSKMXYOESA-N HJ4 SMILES_CANONICAL CACTVS 3.385 "CN(C)c1ccc(cc1)[C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#CC(C)(C)C)[C@@H]4CCC5=CC(=O)CCC5=C24" HJ4 SMILES CACTVS 3.385 "CN(C)c1ccc(cc1)[CH]2C[C]3(C)[CH](CC[C]3(O)C#CC(C)(C)C)[CH]4CCC5=CC(=O)CCC5=C24" HJ4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@]12C[C@@H](C3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@]2(C#CC(C)(C)C)O)c5ccc(cc5)N(C)C" HJ4 SMILES "OpenEye OEToolkits" 2.0.6 "CC12CC(C3=C4CCC(=O)C=C4CCC3C1CCC2(C#CC(C)(C)C)O)c5ccc(cc5)N(C)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 HJ4 "SYSTEMATIC NAME" ACDLabs 12.01 "(8S,11R,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-17-(3,3-dimethylbut-1-yn-1-yl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-one (non-preferred name)" HJ4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(8~{S},11~{R},13~{S},14~{S},17~{S})-11-[4-(dimethylamino)phenyl]-17-(3,3-dimethylbut-1-ynyl)-13-methyl-17-oxidanyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HJ4 "Create component" 2018-07-03 RCSB HJ4 "Initial release" 2018-10-03 RCSB #