data_631 # _chem_comp.id 631 _chem_comp.name "(1R,2S)-2-{3-[(E)-2-{4-[(dimethylamino)methyl]phenyl}ethenyl]-2H-indazol-6-yl}-5'-methoxyspiro[cyclopropane-1,3'-indol]-2'(1'H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H28 N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-04-03 _chem_comp.pdbx_modified_date 2014-03-28 _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 464.558 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 631 _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 4JXF _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 631 C01 C01 C 0 1 N N N 24.670 -18.558 -49.074 -2.496 4.510 0.553 C01 631 1 631 O02 O02 O 0 1 N N N 25.963 -18.029 -48.860 -2.486 3.206 -0.033 O02 631 2 631 C03 C03 C 0 1 Y N N 26.993 -18.013 -49.835 -3.648 2.501 0.012 C03 631 3 631 C04 C04 C 0 1 Y N N 26.744 -17.645 -51.190 -4.775 3.052 0.603 C04 631 4 631 C05 C05 C 0 1 Y N N 27.809 -17.609 -52.113 -5.957 2.342 0.645 C05 631 5 631 C06 C06 C 0 1 Y N N 29.133 -17.911 -51.682 -6.027 1.064 0.095 C06 631 6 631 N07 N07 N 0 1 N N N 30.360 -17.967 -52.419 -7.093 0.162 0.016 N07 631 7 631 C08 C08 C 0 1 N N N 31.416 -18.297 -51.524 -6.745 -0.982 -0.603 C08 631 8 631 O09 O09 O 0 1 N N N 32.635 -18.428 -51.851 -7.462 -1.937 -0.813 O09 631 9 631 C10 C10 C 0 1 N N R 30.861 -18.534 -50.259 -5.293 -0.847 -0.985 C10 631 10 631 C11 C11 C 0 1 N N N 31.547 -18.027 -49.008 -4.747 -1.429 -2.282 C11 631 11 631 C12 C12 C 0 1 N N S 31.514 -19.520 -49.300 -4.337 -2.032 -0.936 C12 631 12 631 C13 C13 C 0 1 Y N N 30.779 -20.386 -48.216 -2.932 -1.774 -0.457 C13 631 13 631 C14 C14 C 0 1 Y N N 29.813 -21.334 -48.615 -1.974 -1.333 -1.369 C14 631 14 631 C15 C15 C 0 1 Y N N 29.140 -22.102 -47.654 -0.691 -1.085 -0.993 C15 631 15 631 C16 C16 C 0 1 Y N N 29.457 -21.942 -46.271 -0.312 -1.274 0.346 C16 631 16 631 C17 C17 C 0 1 Y N N 28.965 -22.586 -45.055 0.882 -1.122 1.065 C17 631 17 631 C18 C18 C 0 1 N N N 27.901 -23.616 -44.900 2.165 -0.677 0.526 C18 631 18 631 C19 C19 C 0 1 N N N 27.570 -24.535 -45.864 3.239 -0.576 1.338 C19 631 19 631 C20 C20 C 0 1 Y N N 26.461 -25.581 -45.626 4.532 -0.128 0.796 C20 631 20 631 C21 C21 C 0 1 Y N N 26.058 -25.983 -44.291 5.646 -0.021 1.634 C21 631 21 631 C22 C22 C 0 1 Y N N 25.028 -26.955 -44.109 6.854 0.399 1.119 C22 631 22 631 C23 C23 C 0 1 Y N N 24.410 -27.545 -45.245 6.965 0.715 -0.224 C23 631 23 631 C24 C24 C 0 1 N N N 23.317 -28.590 -45.070 8.289 1.174 -0.779 C24 631 24 631 N25 N25 N 0 1 N N N 21.900 -28.133 -44.880 9.056 0.009 -1.241 N25 631 25 631 C26 C26 C 0 1 N N N 21.086 -29.198 -44.328 10.242 0.427 -2.001 C26 631 26 631 C27 C27 C 0 1 N N N 21.317 -27.708 -46.121 9.430 -0.856 -0.115 C27 631 27 631 C28 C28 C 0 1 Y N N 24.817 -27.160 -46.567 5.867 0.613 -1.060 C28 631 28 631 C29 C29 C 0 1 Y N N 25.846 -26.168 -46.751 4.653 0.189 -0.561 C29 631 29 631 N30 N30 N 0 1 Y N N 29.613 -22.019 -44.038 0.624 -1.464 2.354 N30 631 30 631 N31 N31 N 0 1 Y N N 30.486 -21.065 -44.507 -0.718 -1.836 2.484 N31 631 31 631 C32 C32 C 0 1 Y N N 30.404 -21.033 -45.892 -1.318 -1.739 1.310 C32 631 32 631 C33 C33 C 0 1 Y N N 31.087 -20.233 -46.876 -2.633 -1.972 0.853 C33 631 33 631 C34 C34 C 0 1 Y N N 29.409 -18.260 -50.355 -4.891 0.520 -0.495 C34 631 34 631 C35 C35 C 0 1 Y N N 28.304 -18.302 -49.420 -3.712 1.228 -0.538 C35 631 35 631 H1 H1 H 0 1 N N N 24.071 -18.444 -48.159 -1.509 4.962 0.449 H1 631 36 631 H2 H2 H 0 1 N N N 24.185 -18.017 -49.900 -3.235 5.130 0.048 H2 631 37 631 H3 H3 H 0 1 N N N 24.748 -19.625 -49.331 -2.749 4.430 1.610 H3 631 38 631 H4 H4 H 0 1 N N N 25.743 -17.395 -51.508 -4.727 4.042 1.032 H4 631 39 631 H5 H5 H 0 1 N N N 27.622 -17.353 -53.145 -6.830 2.777 1.107 H5 631 40 631 H6 H6 H 0 1 N N N 30.458 -17.802 -53.400 -7.979 0.340 0.366 H6 631 41 631 H7 H7 H 0 1 N N N 32.494 -17.473 -49.087 -5.434 -2.005 -2.904 H7 631 42 631 H8 H8 H 0 1 N N N 30.949 -17.615 -48.182 -4.001 -0.846 -2.822 H8 631 43 631 H9 H9 H 0 1 N N N 32.466 -19.947 -49.649 -4.754 -3.004 -0.671 H9 631 44 631 H10 H10 H 0 1 N N N 29.591 -21.468 -49.663 -2.257 -1.185 -2.401 H10 631 45 631 H11 H11 H 0 1 N N N 28.385 -22.812 -47.959 0.032 -0.744 -1.719 H11 631 46 631 H12 H12 H 0 1 N N N 27.354 -23.642 -43.969 2.255 -0.429 -0.521 H12 631 47 631 H13 H13 H 0 1 N N N 28.096 -24.526 -46.807 3.149 -0.823 2.386 H13 631 48 631 H14 H14 H 0 1 N N N 26.540 -25.544 -43.430 5.561 -0.267 2.682 H14 631 49 631 H15 H15 H 0 1 N N N 24.720 -27.240 -43.114 7.716 0.482 1.765 H15 631 50 631 H16 H16 H 0 1 N N N 23.333 -29.227 -45.966 8.117 1.851 -1.616 H16 631 51 631 H17 H17 H 0 1 N N N 23.583 -29.191 -44.188 8.849 1.692 -0.001 H17 631 52 631 H19 H19 H 0 1 N N N 21.520 -29.536 -43.375 10.883 1.038 -1.365 H19 631 53 631 H20 H20 H 0 1 N N N 20.065 -28.827 -44.155 10.791 -0.454 -2.331 H20 631 54 631 H21 H21 H 0 1 N N N 21.055 -30.040 -45.035 9.931 1.008 -2.869 H21 631 55 631 H22 H22 H 0 1 N N N 20.281 -27.380 -45.947 8.529 -1.207 0.388 H22 631 56 631 H23 H23 H 0 1 N N N 21.901 -26.872 -46.533 9.997 -1.710 -0.485 H23 631 57 631 H24 H24 H 0 1 N N N 21.322 -28.546 -46.834 10.042 -0.291 0.589 H24 631 58 631 H25 H25 H 0 1 N N N 24.350 -27.616 -47.427 5.961 0.862 -2.106 H25 631 59 631 H26 H26 H 0 1 N N N 26.145 -25.875 -47.747 3.797 0.109 -1.214 H26 631 60 631 H27 H27 H 0 1 N N N 29.484 -22.253 -43.074 1.273 -1.453 3.075 H27 631 61 631 H28 H28 H 0 1 N N N 31.836 -19.517 -46.569 -3.396 -2.310 1.539 H28 631 62 631 H29 H29 H 0 1 N N N 28.490 -18.559 -48.388 -2.839 0.796 -1.004 H29 631 63 # 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 631 N07 C06 SING N N 1 631 N07 C08 SING N N 2 631 C05 C06 DOUB Y N 3 631 C05 C04 SING Y N 4 631 O09 C08 DOUB N N 5 631 C06 C34 SING Y N 6 631 C08 C10 SING N N 7 631 C04 C03 DOUB Y N 8 631 C34 C10 SING N N 9 631 C34 C35 DOUB Y N 10 631 C10 C12 SING N N 11 631 C10 C11 SING N N 12 631 C03 C35 SING Y N 13 631 C03 O02 SING N N 14 631 C12 C11 SING N N 15 631 C12 C13 SING N N 16 631 C01 O02 SING N N 17 631 C14 C13 SING Y N 18 631 C14 C15 DOUB Y N 19 631 C13 C33 DOUB Y N 20 631 C15 C16 SING Y N 21 631 C33 C32 SING Y N 22 631 C29 C28 DOUB Y N 23 631 C29 C20 SING Y N 24 631 C28 C23 SING Y N 25 631 C16 C32 SING Y N 26 631 C16 C17 DOUB Y N 27 631 C27 N25 SING N N 28 631 C32 N31 DOUB Y N 29 631 C19 C20 SING N N 30 631 C19 C18 DOUB N E 31 631 C20 C21 DOUB Y N 32 631 C23 C24 SING N N 33 631 C23 C22 DOUB Y N 34 631 C24 N25 SING N N 35 631 C17 C18 SING N N 36 631 C17 N30 SING Y N 37 631 N25 C26 SING N N 38 631 N31 N30 SING Y N 39 631 C21 C22 SING Y N 40 631 C01 H1 SING N N 41 631 C01 H2 SING N N 42 631 C01 H3 SING N N 43 631 C04 H4 SING N N 44 631 C05 H5 SING N N 45 631 N07 H6 SING N N 46 631 C11 H7 SING N N 47 631 C11 H8 SING N N 48 631 C12 H9 SING N N 49 631 C14 H10 SING N N 50 631 C15 H11 SING N N 51 631 C18 H12 SING N N 52 631 C19 H13 SING N N 53 631 C21 H14 SING N N 54 631 C22 H15 SING N N 55 631 C24 H16 SING N N 56 631 C24 H17 SING N N 57 631 C26 H19 SING N N 58 631 C26 H20 SING N N 59 631 C26 H21 SING N N 60 631 C27 H22 SING N N 61 631 C27 H23 SING N N 62 631 C27 H24 SING N N 63 631 C28 H25 SING N N 64 631 C29 H26 SING N N 65 631 N30 H27 SING N N 66 631 C33 H28 SING N N 67 631 C35 H29 SING N N 68 # 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 631 SMILES ACDLabs 12.01 "O=C2Nc1ccc(OC)cc1C26CC6c4ccc5c(\C=C\c3ccc(cc3)CN(C)C)nnc5c4" 631 InChI InChI 1.03 "InChI=1S/C29H28N4O2/c1-33(2)17-19-6-4-18(5-7-19)8-12-25-22-11-9-20(14-27(22)32-31-25)24-16-29(24)23-15-21(35-3)10-13-26(23)30-28(29)34/h4-15,24H,16-17H2,1-3H3,(H,30,34)(H,31,32)/b12-8+/t24-,29-/m0/s1" 631 InChIKey InChI 1.03 DKVKUPRCFKTRIY-IRIFPNPLSA-N 631 SMILES_CANONICAL CACTVS 3.370 "COc1ccc2NC(=O)[C@@]3(C[C@H]3c4ccc5c([nH]nc5c4)/C=C/c6ccc(CN(C)C)cc6)c2c1" 631 SMILES CACTVS 3.370 "COc1ccc2NC(=O)[C]3(C[CH]3c4ccc5c([nH]nc5c4)C=Cc6ccc(CN(C)C)cc6)c2c1" 631 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CN(C)Cc1ccc(cc1)/C=C/c2c3ccc(cc3n[nH]2)[C@@H]4C[C@]45c6cc(ccc6NC5=O)OC" 631 SMILES "OpenEye OEToolkits" 1.7.6 "CN(C)Cc1ccc(cc1)C=Cc2c3ccc(cc3n[nH]2)C4CC45c6cc(ccc6NC5=O)OC" # 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 631 "SYSTEMATIC NAME" ACDLabs 12.01 "(1R,2S)-2-{3-[(E)-2-{4-[(dimethylamino)methyl]phenyl}ethenyl]-2H-indazol-6-yl}-5'-methoxyspiro[cyclopropane-1,3'-indol]-2'(1'H)-one" 631 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2'S,3R)-2'-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-2H-indazol-6-yl]-5-methoxy-spiro[1H-indole-3,1'-cyclopropane]-2-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 631 "Create component" 2013-04-03 RCSB 631 "Initial release" 2014-04-02 RCSB #