data_7HC # _chem_comp.id 7HC _chem_comp.name "(2'S,3R,4'S,5'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-N-(trans-4-hydroxycyclohexyl)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H34 Cl2 F N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-10-27 _chem_comp.pdbx_modified_date 2016-11-04 _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 562.503 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7HC _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 5TRF _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 7HC O3 O1 O 0 1 N N N -12.165 17.186 22.272 3.161 -0.105 1.608 O3 7HC 1 7HC C9 C1 C 0 1 N N N -11.133 14.033 28.280 -4.086 -0.618 -0.103 C9 7HC 2 7HC C8 C2 C 0 1 N N N -11.712 15.922 26.768 -1.952 -0.136 0.970 C8 7HC 3 7HC O1 O2 O 0 1 N N N -11.985 16.703 27.676 -2.251 1.039 0.970 O1 7HC 4 7HC C12 C3 C 0 1 N N N -11.457 11.765 30.158 -6.937 -1.083 -0.594 C12 7HC 5 7HC C13 C4 C 0 1 N N N -10.124 12.059 29.495 -6.460 -0.056 0.436 C13 7HC 6 7HC C11 C5 C 0 1 N N N -12.287 13.027 30.288 -5.904 -1.196 -1.717 C11 7HC 7 7HC C10 C6 C 0 1 N N N -12.473 13.727 28.935 -4.562 -1.644 -1.133 C10 7HC 8 7HC N1 N1 N 0 1 N N N -11.319 15.375 24.361 -0.073 0.477 2.432 N1 7HC 9 7HC C14 C7 C 0 1 N N N -10.307 12.759 28.145 -5.119 -0.505 1.020 C14 7HC 10 7HC C15 C8 C 0 1 N N S -10.950 17.697 25.064 0.419 -0.739 0.422 C15 7HC 11 7HC O2 O3 O 0 1 N N N -11.227 11.232 31.466 -8.189 -0.664 -1.140 O2 7HC 12 7HC C7 C9 C 0 1 N N R -11.820 16.368 25.316 -0.631 -0.578 1.546 C7 7HC 13 7HC C5 C10 C 0 1 N N N -9.545 15.094 22.602 1.610 2.284 2.213 C5 7HC 14 7HC C4 C11 C 0 1 N N N -7.254 14.261 23.229 0.159 2.406 4.244 C4 7HC 15 7HC C2 C12 C 0 1 N N N -8.634 13.852 22.729 0.942 3.226 3.217 C2 7HC 16 7HC C1 C13 C 0 1 N N N -8.486 13.212 21.354 2.013 4.051 3.933 C1 7HC 17 7HC C25 C14 C 0 1 Y N N -8.122 19.634 21.677 2.616 2.010 -2.626 C25 7HC 18 7HC C26 C15 C 0 1 Y N N -6.957 19.805 22.401 1.554 2.440 -3.397 C26 7HC 19 7HC C24 C16 C 0 1 Y N N -9.116 18.805 22.193 2.387 1.413 -1.389 C24 7HC 20 7HC N2 N2 N 0 1 N N N -11.322 14.656 26.972 -2.802 -1.047 0.456 N2 7HC 21 7HC C23 C17 C 0 1 N N N -11.052 17.660 22.491 2.644 0.402 0.635 C23 7HC 22 7HC C22 C18 C 0 1 N N R -10.170 17.353 23.738 1.171 0.596 0.398 C22 7HC 23 7HC C21 C19 C 0 1 Y N N -10.870 20.179 25.484 1.847 -2.677 -0.268 C21 7HC 24 7HC C19 C20 C 0 1 Y N N -12.708 21.650 25.008 3.103 -3.937 1.339 C19 7HC 25 7HC C20 C21 C 0 1 Y N N -11.412 21.439 25.448 2.721 -3.711 0.030 C20 7HC 26 7HC C18 C22 C 0 1 Y N N -13.475 20.558 24.617 2.614 -3.131 2.351 C18 7HC 27 7HC C16 C23 C 0 1 Y N N -11.631 19.057 25.087 1.363 -1.868 0.745 C16 7HC 28 7HC C28 C24 C 0 1 Y N N -7.734 18.314 24.101 0.020 1.690 -1.718 C28 7HC 29 7HC C29 C25 C 0 1 Y N N -8.930 18.149 23.408 1.076 1.260 -0.947 C29 7HC 30 7HC N3 N3 N 0 1 N N N -10.370 18.503 21.684 3.279 0.902 -0.444 N3 7HC 31 7HC C17 C26 C 0 1 Y N N -12.944 19.270 24.667 1.747 -2.096 2.054 C17 7HC 32 7HC C27 C27 C 0 1 Y N N -6.745 19.147 23.605 0.255 2.282 -2.947 C27 7HC 33 7HC C3 C28 C 0 1 N N N -9.241 12.831 23.692 -0.014 4.165 2.478 C3 7HC 34 7HC C6 C29 C 0 1 N N S -9.985 15.817 23.886 0.538 1.460 1.497 C6 7HC 35 7HC CL2 CL1 CL 0 0 N N N -5.738 20.883 21.790 1.850 3.185 -4.937 CL2 7HC 36 7HC F F1 F 0 1 N N N -9.610 20.072 25.930 1.473 -2.456 -1.547 F 7HC 37 7HC CL1 CL2 CL 0 0 N N N -10.443 22.785 25.945 3.334 -4.723 -1.240 CL1 7HC 38 7HC H1 H1 H 0 1 N N N -10.584 14.729 28.931 -3.966 0.352 -0.586 H1 7HC 39 7HC H2 H2 H 0 1 N N N -12.008 11.037 29.544 -7.057 -2.053 -0.111 H2 7HC 40 7HC H3 H3 H 0 1 N N N -9.588 11.112 29.336 -6.340 0.914 -0.047 H3 7HC 41 7HC H4 H4 H 0 1 N N N -9.532 12.709 30.156 -7.196 0.024 1.236 H4 7HC 42 7HC H5 H5 H 0 1 N N N -11.781 13.717 30.979 -6.243 -1.927 -2.450 H5 7HC 43 7HC H6 H6 H 0 1 N N N -13.276 12.763 30.692 -5.784 -0.226 -2.199 H6 7HC 44 7HC H7 H7 H 0 1 N N N -13.019 14.669 29.091 -3.826 -1.725 -1.933 H7 7HC 45 7HC H8 H8 H 0 1 N N N -13.055 13.072 28.270 -4.682 -2.614 -0.650 H8 7HC 46 7HC H9 H9 H 0 1 N N N -11.947 15.304 23.586 0.619 0.094 3.058 H9 7HC 47 7HC H11 H11 H 0 1 N N N -10.819 12.073 27.454 -5.239 -1.475 1.502 H11 7HC 48 7HC H12 H12 H 0 1 N N N -9.317 13.017 27.740 -4.779 0.227 1.753 H12 7HC 49 7HC H13 H13 H 0 1 N N N -10.194 17.712 25.863 -0.072 -0.918 -0.534 H13 7HC 50 7HC H14 H14 H 0 1 N N N -12.060 11.047 31.884 -8.893 -0.571 -0.483 H14 7HC 51 7HC H15 H15 H 0 1 N N N -12.871 16.603 25.091 -0.748 -1.512 2.094 H15 7HC 52 7HC H16 H16 H 0 1 N N N -9.008 15.828 21.984 2.168 2.869 1.482 H16 7HC 53 7HC H17 H17 H 0 1 N N N -10.459 14.774 22.080 2.291 1.616 2.740 H17 7HC 54 7HC H18 H18 H 0 1 N N N -7.346 14.725 24.222 0.840 1.737 4.770 H18 7HC 55 7HC H19 H19 H 0 1 N N N -6.611 13.371 23.298 -0.317 3.077 4.959 H19 7HC 56 7HC H20 H20 H 0 1 N N N -6.809 14.982 22.527 -0.605 1.819 3.733 H20 7HC 57 7HC H21 H21 H 0 1 N N N -7.839 12.325 21.429 2.571 4.635 3.202 H21 7HC 58 7HC H22 H22 H 0 1 N N N -9.476 12.912 20.981 1.538 4.722 4.648 H22 7HC 59 7HC H23 H23 H 0 1 N N N -8.036 13.936 20.659 2.694 3.382 4.460 H23 7HC 60 7HC H24 H24 H 0 1 N N N -8.259 20.133 20.729 3.627 2.137 -2.984 H24 7HC 61 7HC H25 H25 H 0 1 N N N -11.146 14.093 26.164 -2.563 -1.987 0.456 H25 7HC 62 7HC H26 H26 H 0 1 N N N -13.117 22.649 24.969 3.783 -4.742 1.572 H26 7HC 63 7HC H27 H27 H 0 1 N N N -14.488 20.709 24.273 2.913 -3.307 3.374 H27 7HC 64 7HC H28 H28 H 0 1 N N N -7.576 17.789 25.032 -0.993 1.565 -1.365 H28 7HC 65 7HC H29 H29 H 0 1 N N N -10.727 18.865 20.823 4.242 0.906 -0.551 H29 7HC 66 7HC H30 H30 H 0 1 N N N -13.556 18.428 24.378 1.366 -1.467 2.845 H30 7HC 67 7HC H31 H31 H 0 1 N N N -5.821 19.283 24.148 -0.573 2.618 -3.553 H31 7HC 68 7HC H32 H32 H 0 1 N N N -9.351 13.286 24.688 -0.777 3.577 1.967 H32 7HC 69 7HC H33 H33 H 0 1 N N N -10.228 12.518 23.320 -0.490 4.836 3.193 H33 7HC 70 7HC H34 H34 H 0 1 N N N -8.581 11.954 23.761 0.544 4.749 1.746 H34 7HC 71 7HC H35 H35 H 0 1 N N N -9.237 15.630 24.670 -0.226 2.113 1.075 H35 7HC 72 # 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 7HC C1 C2 SING N N 1 7HC C25 C24 DOUB Y N 2 7HC C25 C26 SING Y N 3 7HC N3 C24 SING N N 4 7HC N3 C23 SING N N 5 7HC CL2 C26 SING N N 6 7HC C24 C29 SING Y N 7 7HC O3 C23 DOUB N N 8 7HC C26 C27 DOUB Y N 9 7HC C23 C22 SING N N 10 7HC C5 C2 SING N N 11 7HC C5 C6 SING N N 12 7HC C2 C4 SING N N 13 7HC C2 C3 SING N N 14 7HC C29 C22 SING N N 15 7HC C29 C28 DOUB Y N 16 7HC C27 C28 SING Y N 17 7HC C22 C6 SING N N 18 7HC C22 C15 SING N N 19 7HC C6 N1 SING N N 20 7HC N1 C7 SING N N 21 7HC C18 C17 DOUB Y N 22 7HC C18 C19 SING Y N 23 7HC C17 C16 SING Y N 24 7HC C19 C20 DOUB Y N 25 7HC C15 C16 SING N N 26 7HC C15 C7 SING N N 27 7HC C16 C21 DOUB Y N 28 7HC C7 C8 SING N N 29 7HC C20 C21 SING Y N 30 7HC C20 CL1 SING N N 31 7HC C21 F SING N N 32 7HC C8 N2 SING N N 33 7HC C8 O1 DOUB N N 34 7HC N2 C9 SING N N 35 7HC C14 C9 SING N N 36 7HC C14 C13 SING N N 37 7HC C9 C10 SING N N 38 7HC C10 C11 SING N N 39 7HC C13 C12 SING N N 40 7HC C12 C11 SING N N 41 7HC C12 O2 SING N N 42 7HC C9 H1 SING N N 43 7HC C12 H2 SING N N 44 7HC C13 H3 SING N N 45 7HC C13 H4 SING N N 46 7HC C11 H5 SING N N 47 7HC C11 H6 SING N N 48 7HC C10 H7 SING N N 49 7HC C10 H8 SING N N 50 7HC N1 H9 SING N N 51 7HC C14 H11 SING N N 52 7HC C14 H12 SING N N 53 7HC C15 H13 SING N N 54 7HC O2 H14 SING N N 55 7HC C7 H15 SING N N 56 7HC C5 H16 SING N N 57 7HC C5 H17 SING N N 58 7HC C4 H18 SING N N 59 7HC C4 H19 SING N N 60 7HC C4 H20 SING N N 61 7HC C1 H21 SING N N 62 7HC C1 H22 SING N N 63 7HC C1 H23 SING N N 64 7HC C25 H24 SING N N 65 7HC N2 H25 SING N N 66 7HC C19 H26 SING N N 67 7HC C18 H27 SING N N 68 7HC C28 H28 SING N N 69 7HC N3 H29 SING N N 70 7HC C17 H30 SING N N 71 7HC C27 H31 SING N N 72 7HC C3 H32 SING N N 73 7HC C3 H33 SING N N 74 7HC C3 H34 SING N N 75 7HC C6 H35 SING N N 76 # 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 7HC SMILES ACDLabs 12.01 "O=C5C3(C(c1c(F)c(ccc1)Cl)C(C(NC2CCC(O)CC2)=O)NC3CC(C)(C)C)c4c(cc(cc4)Cl)N5" 7HC InChI InChI 1.03 "InChI=1S/C29H34Cl2FN3O3/c1-28(2,3)14-22-29(19-12-7-15(30)13-21(19)34-27(29)38)23(18-5-4-6-20(31)24(18)32)25(35-22)26(37)33-16-8-10-17(36)11-9-16/h4-7,12-13,16-17,22-23,25,35-36H,8-11,14H2,1-3H3,(H,33,37)(H,34,38)/t16-,17-,22-,23-,25+,29+/m0/s1" 7HC InChIKey InChI 1.03 IDKAKZRYYDCJDU-HBMMIIHUSA-N 7HC SMILES_CANONICAL CACTVS 3.385 "CC(C)(C)C[C@@H]1N[C@H]([C@H](c2cccc(Cl)c2F)[C@]13C(=O)Nc4cc(Cl)ccc34)C(=O)N[C@@H]5CC[C@@H](O)CC5" 7HC SMILES CACTVS 3.385 "CC(C)(C)C[CH]1N[CH]([CH](c2cccc(Cl)c2F)[C]13C(=O)Nc4cc(Cl)ccc34)C(=O)N[CH]5CC[CH](O)CC5" 7HC SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)(C)C[C@H]1[C@]2(c3ccc(cc3NC2=O)Cl)[C@H]([C@@H](N1)C(=O)NC4CCC(CC4)O)c5cccc(c5F)Cl" 7HC SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)(C)CC1C2(c3ccc(cc3NC2=O)Cl)C(C(N1)C(=O)NC4CCC(CC4)O)c5cccc(c5F)Cl" # 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 7HC "SYSTEMATIC NAME" ACDLabs 12.01 "(2'S,3R,4'S,5'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-N-(trans-4-hydroxycyclohexyl)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxamide" 7HC "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2'~{R},3~{R},3'~{S},5'~{S})-6-chloranyl-3'-(3-chloranyl-2-fluoranyl-phenyl)-5'-(2,2-dimethylpropyl)-~{N}-(4-oxidanylcyclohexyl)-2-oxidanylidene-spiro[1~{H}-indole-3,4'-pyrrolidine]-2'-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7HC "Create component" 2016-10-27 RCSB 7HC "Initial release" 2016-11-09 RCSB #