data_H7K # _chem_comp.id H7K _chem_comp.name "methyl 5-(6-{[(cis-4-hydroxycyclohexyl)amino]methyl}-2,4-dihydroindeno[1,2-c]pyrazol-3-yl)furan-2-carboxylate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H25 N3 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-07-03 _chem_comp.pdbx_modified_date 2012-08-17 _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 407.462 _chem_comp.one_letter_code ? _chem_comp.three_letter_code H7K _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 4FTI _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 H7K O3 O3 O 0 1 N N N 11.087 -5.685 13.447 7.442 -2.660 -0.563 O3 H7K 1 H7K C21 C21 C 0 1 N N N 12.162 -5.632 12.901 6.469 -2.200 0.004 C21 H7K 2 H7K O4 O4 O 0 1 N N N 13.118 -6.559 13.026 5.954 -2.831 1.080 O4 H7K 3 H7K C22 C22 C 0 1 N N N 12.759 -7.771 13.738 6.602 -4.034 1.498 C22 H7K 4 H7K C18 C18 C 0 1 Y N N 12.579 -4.515 11.992 5.860 -0.960 -0.476 C18 H7K 5 H7K O2 O2 O 0 1 Y N N 13.808 -4.546 11.375 4.787 -0.345 0.064 O2 H7K 6 H7K C19 C19 C 0 1 Y N N 11.917 -3.394 11.624 6.289 -0.216 -1.556 C19 H7K 7 H7K C20 C20 C 0 1 Y N N 12.763 -2.681 10.744 5.429 0.880 -1.659 C20 H7K 8 H7K C17 C17 C 0 1 Y N N 13.894 -3.401 10.613 4.510 0.767 -0.638 C17 H7K 9 H7K C16 C16 C 0 1 Y N N 15.133 -3.204 9.892 3.411 1.706 -0.363 C16 H7K 10 H7K N3 N3 N 0 1 Y N N 15.376 -2.139 9.096 3.491 3.070 -0.357 N3 H7K 11 H7K N2 N2 N 0 1 Y N N 16.670 -2.106 8.658 2.221 3.576 -0.057 N2 H7K 12 H7K C15 C15 C 0 1 Y N N 17.254 -3.182 9.193 1.390 2.565 0.116 C15 H7K 13 H7K C11 C11 C 0 1 Y N N 18.554 -3.807 9.278 -0.024 2.238 0.433 C11 H7K 14 H7K C10 C10 C 0 1 Y N N 19.791 -3.498 8.714 -1.119 3.062 0.700 C10 H7K 15 H7K C9 C9 C 0 1 Y N N 20.903 -4.270 9.001 -2.351 2.505 0.972 C9 H7K 16 H7K C14 C14 C 0 1 Y N N 16.335 -3.935 9.982 2.108 1.374 -0.071 C14 H7K 17 H7K C13 C13 C 0 1 N N N 17.025 -5.087 10.565 1.145 0.230 0.125 C13 H7K 18 H7K C12 C12 C 0 1 Y N N 18.451 -4.900 10.132 -0.190 0.856 0.446 C12 H7K 19 H7K C23 C23 C 0 1 Y N N 19.582 -5.656 10.422 -1.426 0.308 0.719 C23 H7K 20 H7K C8 C8 C 0 1 Y N N 20.816 -5.367 9.851 -2.507 1.131 0.982 C8 H7K 21 H7K C7 C7 C 0 1 N N N 21.996 -6.282 10.062 -3.856 0.529 1.281 C7 H7K 22 H7K N1 N1 N 0 1 N N N 22.101 -7.247 8.965 -4.604 0.358 0.029 N1 H7K 23 H7K C4 C4 C 0 1 N N N 23.407 -7.893 8.727 -5.927 -0.228 0.282 C4 H7K 24 H7K C3 C3 C 0 1 N N N 23.444 -8.191 7.234 -5.807 -1.752 0.341 C3 H7K 25 H7K C2 C2 C 0 1 N N N 24.791 -8.769 6.789 -7.185 -2.362 0.604 C2 H7K 26 H7K C5 C5 C 0 1 N N N 23.592 -9.167 9.536 -6.883 0.165 -0.847 C5 H7K 27 H7K C6 C6 C 0 1 N N N 24.418 -10.213 8.784 -8.261 -0.445 -0.583 C6 H7K 28 H7K C1 C1 C 0 1 N N N 25.456 -9.560 7.896 -8.141 -1.969 -0.524 C1 H7K 29 H7K O1 O1 O 0 1 N N N 26.325 -10.552 7.339 -7.635 -2.456 -1.768 O1 H7K 30 H7K H23 H23 H 0 1 N N N 13.626 -8.448 13.772 7.640 -3.818 1.754 H23 H7K 31 H7K H24 H24 H 0 1 N N N 12.453 -7.517 14.763 6.090 -4.439 2.371 H24 H7K 32 H7K H25 H25 H 0 1 N N N 11.926 -8.268 13.219 6.572 -4.764 0.689 H25 H7K 33 H7K H20 H20 H 0 1 N N N 10.928 -3.099 11.943 7.129 -0.438 -2.198 H20 H7K 34 H7K H21 H21 H 0 1 N N N 12.544 -1.737 10.267 5.477 1.667 -2.397 H21 H7K 35 H7K H3 H3 H 0 1 N N N 14.688 -1.454 8.855 4.288 3.595 -0.530 H3 H7K 36 H7K H17 H17 H 0 1 N N N 19.882 -2.652 8.049 -1.001 4.136 0.693 H17 H7K 37 H7K H16 H16 H 0 1 N N N 21.854 -4.016 8.557 -3.197 3.144 1.178 H16 H7K 38 H7K H18 H18 H 0 1 N N N 16.943 -5.080 11.662 1.072 -0.360 -0.789 H18 H7K 39 H7K H19 H19 H 0 1 N N N 16.616 -6.030 10.173 1.473 -0.399 0.952 H19 H7K 40 H7K H22 H22 H 0 1 N N N 19.499 -6.487 11.107 -1.550 -0.765 0.728 H22 H7K 41 H7K H15 H15 H 0 1 N N N 21.868 -6.825 11.010 -3.723 -0.441 1.760 H15 H7K 42 H7K H14 H14 H 0 1 N N N 22.917 -5.681 10.105 -4.409 1.190 1.948 H14 H7K 43 H7K H13 H13 H 0 1 N N N 21.849 -6.768 8.124 -4.082 -0.199 -0.632 H13 H7K 44 H7K H2 H2 H 0 1 N N N 24.217 -7.191 8.973 -6.313 0.144 1.231 H2 H7K 45 H7K H8 H8 H 0 1 N N N 23.260 -7.257 6.682 -5.421 -2.123 -0.609 H8 H7K 46 H7K H7 H7 H 0 1 N N N 22.652 -8.918 6.999 -5.126 -2.032 1.145 H7 H7K 47 H7K H6 H6 H 0 1 N N N 24.627 -9.432 5.927 -7.100 -3.448 0.646 H6 H7K 48 H7K H5 H5 H 0 1 N N N 25.454 -7.942 6.495 -7.572 -1.991 1.554 H5 H7K 49 H7K H9 H9 H 0 1 N N N 24.106 -8.918 10.476 -6.968 1.251 -0.889 H9 H7K 50 H7K H10 H10 H 0 1 N N N 22.602 -9.591 9.760 -6.497 -0.206 -1.796 H10 H7K 51 H7K H12 H12 H 0 1 N N N 23.745 -10.821 8.161 -8.647 -0.074 0.366 H12 H7K 52 H7K H11 H11 H 0 1 N N N 24.927 -10.860 9.514 -8.942 -0.165 -1.387 H11 H7K 53 H7K H1 H1 H 0 1 N N N 26.045 -8.863 8.510 -9.123 -2.404 -0.336 H1 H7K 54 H7K H4 H4 H 0 1 N N N 26.737 -11.043 8.040 -8.191 -2.243 -2.530 H4 H7K 55 # 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 H7K C2 C3 SING N N 1 H7K C2 C1 SING N N 2 H7K C3 C4 SING N N 3 H7K O1 C1 SING N N 4 H7K C1 C6 SING N N 5 H7K N2 N3 SING Y N 6 H7K N2 C15 DOUB Y N 7 H7K C10 C9 DOUB Y N 8 H7K C10 C11 SING Y N 9 H7K C4 N1 SING N N 10 H7K C4 C5 SING N N 11 H7K C6 C5 SING N N 12 H7K N1 C7 SING N N 13 H7K C9 C8 SING Y N 14 H7K N3 C16 SING Y N 15 H7K C15 C11 SING N N 16 H7K C15 C14 SING Y N 17 H7K C11 C12 DOUB Y N 18 H7K C8 C7 SING N N 19 H7K C8 C23 DOUB Y N 20 H7K C16 C14 DOUB Y N 21 H7K C16 C17 SING N N 22 H7K C14 C13 SING N N 23 H7K C12 C23 SING Y N 24 H7K C12 C13 SING N N 25 H7K C17 C20 DOUB Y N 26 H7K C17 O2 SING Y N 27 H7K C20 C19 SING Y N 28 H7K O2 C18 SING Y N 29 H7K C19 C18 DOUB Y N 30 H7K C18 C21 SING N N 31 H7K C21 O4 SING N N 32 H7K C21 O3 DOUB N N 33 H7K O4 C22 SING N N 34 H7K C22 H23 SING N N 35 H7K C22 H24 SING N N 36 H7K C22 H25 SING N N 37 H7K C19 H20 SING N N 38 H7K C20 H21 SING N N 39 H7K N3 H3 SING N N 40 H7K C10 H17 SING N N 41 H7K C9 H16 SING N N 42 H7K C13 H18 SING N N 43 H7K C13 H19 SING N N 44 H7K C23 H22 SING N N 45 H7K C7 H15 SING N N 46 H7K C7 H14 SING N N 47 H7K N1 H13 SING N N 48 H7K C4 H2 SING N N 49 H7K C3 H8 SING N N 50 H7K C3 H7 SING N N 51 H7K C2 H6 SING N N 52 H7K C2 H5 SING N N 53 H7K C5 H9 SING N N 54 H7K C5 H10 SING N N 55 H7K C6 H12 SING N N 56 H7K C6 H11 SING N N 57 H7K C1 H1 SING N N 58 H7K O1 H4 SING N N 59 # 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 H7K SMILES ACDLabs 12.01 "O=C(OC)c5oc(c1c3c(nn1)c2ccc(cc2C3)CNC4CCC(O)CC4)cc5" H7K InChI InChI 1.03 "InChI=1S/C23H25N3O4/c1-29-23(28)20-9-8-19(30-20)22-18-11-14-10-13(2-7-17(14)21(18)25-26-22)12-24-15-3-5-16(27)6-4-15/h2,7-10,15-16,24,27H,3-6,11-12H2,1H3,(H,25,26)/t15-,16+" H7K InChIKey InChI 1.03 MCIHIBVPUQANQG-IYBDPMFKSA-N H7K SMILES_CANONICAL CACTVS 3.370 "COC(=O)c1oc(cc1)c2[nH]nc3c2Cc4cc(CN[C@@H]5CC[C@H](O)CC5)ccc34" H7K SMILES CACTVS 3.370 "COC(=O)c1oc(cc1)c2[nH]nc3c2Cc4cc(CN[CH]5CC[CH](O)CC5)ccc34" H7K SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "COC(=O)c1ccc(o1)c2c3c(n[nH]2)-c4ccc(cc4C3)CNC5CCC(CC5)O" H7K SMILES "OpenEye OEToolkits" 1.7.6 "COC(=O)c1ccc(o1)c2c3c(n[nH]2)-c4ccc(cc4C3)CNC5CCC(CC5)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 H7K "SYSTEMATIC NAME" ACDLabs 12.01 "methyl 5-(6-{[(cis-4-hydroxycyclohexyl)amino]methyl}-2,4-dihydroindeno[1,2-c]pyrazol-3-yl)furan-2-carboxylate" H7K "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "methyl 5-[6-[[(4-oxidanylcyclohexyl)amino]methyl]-2,4-dihydroindeno[1,2-c]pyrazol-3-yl]furan-2-carboxylate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site H7K "Create component" 2012-07-03 RCSB #