data_7DN # _chem_comp.id 7DN _chem_comp.name "2-{2-[(1S,2S)-2-{[1-(8-methylquinolin-2-yl)piperidine-4-carbonyl]amino}cyclopentyl]ethyl}benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H35 N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-10-11 _chem_comp.pdbx_modified_date 2017-02-24 _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 485.617 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7DN _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 5TL9 _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 7DN O1 O1 O 0 1 N N N 6.152 -22.459 33.298 5.005 -2.853 -2.595 O1 7DN 1 7DN C7 C1 C 0 1 Y N N 8.878 -16.792 22.840 -6.152 0.446 2.022 C7 7DN 2 7DN O2 O2 O 0 1 N N N 7.286 -24.167 32.388 5.551 -0.889 -1.717 O2 7DN 3 7DN C6 C2 C 0 1 Y N N 8.537 -16.766 24.197 -4.948 0.984 1.681 C6 7DN 4 7DN C1 C3 C 0 1 N N N 7.803 -15.385 29.077 -0.358 1.261 -0.616 C1 7DN 5 7DN N1 N1 N 0 1 Y N N 8.398 -14.393 24.136 -4.988 -0.094 -0.434 N1 7DN 6 7DN C5 C4 C 0 1 Y N N 8.294 -15.545 24.848 -4.382 0.694 0.431 C5 7DN 7 7DN C4 C5 C 0 1 N N N 8.075 -14.144 26.876 -2.137 0.918 1.101 C4 7DN 8 7DN C3 C6 C 0 1 N N N 7.140 -16.460 26.872 -2.734 0.827 -1.247 C3 7DN 9 7DN C2 C7 C 0 1 N N N 7.697 -16.695 28.276 -1.455 1.571 -1.638 C2 7DN 10 7DN O O3 O 0 1 N N N 9.653 -15.825 30.575 0.897 2.765 -1.933 O 7DN 11 7DN C15 C8 C 0 1 N N N 8.443 -15.748 30.403 0.887 2.037 -0.963 C15 7DN 12 7DN N2 N2 N 0 1 N N N 7.507 -16.015 31.376 1.988 1.922 -0.195 N2 7DN 13 7DN C16 C9 C 0 1 N N S 7.883 -16.452 32.720 3.198 2.677 -0.532 C16 7DN 14 7DN C29 C10 C 0 1 N N N 7.533 -15.439 33.808 3.151 4.068 0.123 C29 7DN 15 7DN C28 C11 C 0 1 N N N 6.159 -15.828 34.335 4.367 4.152 1.068 C28 7DN 16 7DN C27 C12 C 0 1 N N N 5.893 -17.257 33.875 4.701 2.674 1.389 C27 7DN 17 7DN C17 C13 C 0 1 N N S 7.137 -17.742 33.133 4.442 1.963 0.038 C17 7DN 18 7DN C18 C14 C 0 1 N N N 6.756 -18.683 31.988 4.152 0.478 0.261 C18 7DN 19 7DN C19 C15 C 0 1 N N N 7.487 -20.023 31.974 5.432 -0.231 0.706 C19 7DN 20 7DN C20 C16 C 0 1 Y N N 7.069 -20.931 30.827 5.147 -1.694 0.926 C20 7DN 21 7DN C21 C17 C 0 1 Y N N 7.043 -20.385 29.515 4.979 -2.181 2.205 C21 7DN 22 7DN C22 C18 C 0 1 Y N N 6.679 -21.154 28.401 4.711 -3.523 2.408 C22 7DN 23 7DN C23 C19 C 0 1 Y N N 6.332 -22.494 28.567 4.609 -4.386 1.331 C23 7DN 24 7DN C24 C20 C 0 1 Y N N 6.355 -23.063 29.847 4.775 -3.912 0.046 C24 7DN 25 7DN C25 C21 C 0 1 Y N N 6.722 -22.307 30.994 5.046 -2.559 -0.166 C25 7DN 26 7DN C26 C22 C 0 1 N N N 6.708 -23.041 32.322 5.218 -2.043 -1.539 C26 7DN 27 7DN C C23 C 0 1 N N N 8.594 -14.302 28.309 -0.840 1.664 0.780 C 7DN 28 7DN N N3 N 0 1 N N N 7.958 -15.451 26.189 -3.156 1.249 0.097 N 7DN 29 7DN C8 C24 C 0 1 Y N N 8.975 -15.592 22.124 -6.792 -0.401 1.095 C8 7DN 30 7DN C9 C25 C 0 1 Y N N 8.722 -14.380 22.823 -6.166 -0.660 -0.149 C9 7DN 31 7DN C13 C26 C 0 1 Y N N 9.318 -15.569 20.756 -8.028 -0.999 1.387 C13 7DN 32 7DN C12 C27 C 0 1 Y N N 9.403 -14.348 20.077 -8.612 -1.821 0.471 C12 7DN 33 7DN C11 C28 C 0 1 Y N N 9.148 -13.148 20.751 -7.998 -2.078 -0.752 C11 7DN 34 7DN C10 C29 C 0 1 Y N N 8.806 -13.155 22.124 -6.805 -1.505 -1.073 C10 7DN 35 7DN C14 C30 C 0 1 N N N 8.527 -11.855 22.840 -6.159 -1.796 -2.403 C14 7DN 36 7DN H1 H1 H 0 1 N N N 6.237 -22.996 34.077 5.131 -2.471 -3.474 H1 7DN 37 7DN H2 H2 H 0 1 N N N 9.066 -17.734 22.346 -6.602 0.659 2.980 H2 7DN 38 7DN H3 H3 H 0 1 N N N 8.460 -17.692 24.748 -4.431 1.634 2.371 H3 7DN 39 7DN H4 H4 H 0 1 N N N 6.787 -15.007 29.265 -0.137 0.193 -0.631 H4 7DN 40 7DN H5 H5 H 0 1 N N N 8.772 -13.506 26.313 -1.951 -0.156 1.089 H5 7DN 41 7DN H6 H6 H 0 1 N N N 7.084 -13.667 26.906 -2.491 1.214 2.089 H6 7DN 42 7DN H7 H7 H 0 1 N N N 6.102 -16.104 26.943 -3.522 1.057 -1.964 H7 7DN 43 7DN H8 H8 H 0 1 N N N 7.167 -17.401 26.304 -2.545 -0.246 -1.247 H8 7DN 44 7DN H9 H9 H 0 1 N N N 7.031 -17.387 28.812 -1.648 2.644 -1.651 H9 7DN 45 7DN H10 H10 H 0 1 N N N 8.698 -17.142 28.191 -1.134 1.246 -2.627 H10 7DN 46 7DN H11 H11 H 0 1 N N N 6.537 -15.907 31.157 1.980 1.340 0.581 H11 7DN 47 7DN H12 H12 H 0 1 N N N 8.965 -16.648 32.755 3.287 2.776 -1.614 H12 7DN 48 7DN H13 H13 H 0 1 N N N 8.276 -15.479 34.618 3.217 4.843 -0.640 H13 7DN 49 7DN H14 H14 H 0 1 N N N 7.505 -14.423 33.387 2.228 4.182 0.692 H14 7DN 50 7DN H15 H15 H 0 1 N N N 6.147 -15.777 35.434 5.207 4.632 0.567 H15 7DN 51 7DN H16 H16 H 0 1 N N N 5.393 -15.151 33.928 4.107 4.693 1.978 H16 7DN 52 7DN H17 H17 H 0 1 N N N 5.023 -17.279 33.203 5.745 2.569 1.686 H17 7DN 53 7DN H18 H18 H 0 1 N N N 5.700 -17.902 34.745 4.040 2.288 2.165 H18 7DN 54 7DN H19 H19 H 0 1 N N N 7.772 -18.295 33.841 5.294 2.091 -0.630 H19 7DN 55 7DN H20 H20 H 0 1 N N N 6.971 -18.169 31.040 3.389 0.368 1.032 H20 7DN 56 7DN H21 H21 H 0 1 N N N 5.677 -18.885 32.059 3.795 0.034 -0.669 H21 7DN 57 7DN H22 H22 H 0 1 N N N 7.281 -20.542 32.922 6.195 -0.121 -0.065 H22 7DN 58 7DN H23 H23 H 0 1 N N N 8.567 -19.830 31.889 5.789 0.213 1.636 H23 7DN 59 7DN H24 H24 H 0 1 N N N 7.311 -19.349 29.372 5.057 -1.513 3.051 H24 7DN 60 7DN H25 H25 H 0 1 N N N 6.667 -20.710 27.417 4.581 -3.900 3.412 H25 7DN 61 7DN H26 H26 H 0 1 N N N 6.047 -23.091 27.713 4.400 -5.432 1.497 H26 7DN 62 7DN H27 H27 H 0 1 N N N 6.087 -24.103 29.966 4.697 -4.586 -0.794 H27 7DN 63 7DN H28 H28 H 0 1 N N N 9.655 -14.589 28.276 -0.080 1.406 1.516 H28 7DN 64 7DN H29 H29 H 0 1 N N N 8.490 -13.342 28.835 -1.022 2.738 0.805 H29 7DN 65 7DN H30 H30 H 0 1 N N N 9.515 -16.493 20.233 -8.513 -0.808 2.332 H30 7DN 66 7DN H31 H31 H 0 1 N N N 9.666 -14.332 19.030 -9.558 -2.288 0.701 H31 7DN 67 7DN H32 H32 H 0 1 N N N 9.213 -12.210 20.219 -8.480 -2.733 -1.462 H32 7DN 68 7DN H33 H33 H 0 1 N N N 7.456 -11.615 22.762 -6.498 -1.067 -3.139 H33 7DN 69 7DN H34 H34 H 0 1 N N N 8.805 -11.953 23.900 -5.075 -1.733 -2.303 H34 7DN 70 7DN H35 H35 H 0 1 N N N 9.117 -11.049 22.380 -6.436 -2.798 -2.730 H35 7DN 71 # 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 7DN C12 C11 DOUB Y N 1 7DN C12 C13 SING Y N 2 7DN C11 C10 SING Y N 3 7DN C13 C8 DOUB Y N 4 7DN C8 C9 SING Y N 5 7DN C8 C7 SING Y N 6 7DN C10 C9 DOUB Y N 7 7DN C10 C14 SING N N 8 7DN C9 N1 SING Y N 9 7DN C7 C6 DOUB Y N 10 7DN N1 C5 DOUB Y N 11 7DN C6 C5 SING Y N 12 7DN C5 N SING N N 13 7DN N C3 SING N N 14 7DN N C4 SING N N 15 7DN C3 C2 SING N N 16 7DN C4 C SING N N 17 7DN C2 C1 SING N N 18 7DN C C1 SING N N 19 7DN C22 C23 DOUB Y N 20 7DN C22 C21 SING Y N 21 7DN C23 C24 SING Y N 22 7DN C1 C15 SING N N 23 7DN C21 C20 DOUB Y N 24 7DN C24 C25 DOUB Y N 25 7DN C15 O DOUB N N 26 7DN C15 N2 SING N N 27 7DN C20 C25 SING Y N 28 7DN C20 C19 SING N N 29 7DN C25 C26 SING N N 30 7DN N2 C16 SING N N 31 7DN C19 C18 SING N N 32 7DN C18 C17 SING N N 33 7DN C26 O2 DOUB N N 34 7DN C26 O1 SING N N 35 7DN C16 C17 SING N N 36 7DN C16 C29 SING N N 37 7DN C17 C27 SING N N 38 7DN C29 C28 SING N N 39 7DN C27 C28 SING N N 40 7DN O1 H1 SING N N 41 7DN C7 H2 SING N N 42 7DN C6 H3 SING N N 43 7DN C1 H4 SING N N 44 7DN C4 H5 SING N N 45 7DN C4 H6 SING N N 46 7DN C3 H7 SING N N 47 7DN C3 H8 SING N N 48 7DN C2 H9 SING N N 49 7DN C2 H10 SING N N 50 7DN N2 H11 SING N N 51 7DN C16 H12 SING N N 52 7DN C29 H13 SING N N 53 7DN C29 H14 SING N N 54 7DN C28 H15 SING N N 55 7DN C28 H16 SING N N 56 7DN C27 H17 SING N N 57 7DN C27 H18 SING N N 58 7DN C17 H19 SING N N 59 7DN C18 H20 SING N N 60 7DN C18 H21 SING N N 61 7DN C19 H22 SING N N 62 7DN C19 H23 SING N N 63 7DN C21 H24 SING N N 64 7DN C22 H25 SING N N 65 7DN C23 H26 SING N N 66 7DN C24 H27 SING N N 67 7DN C H28 SING N N 68 7DN C H29 SING N N 69 7DN C13 H30 SING N N 70 7DN C12 H31 SING N N 71 7DN C11 H32 SING N N 72 7DN C14 H33 SING N N 73 7DN C14 H34 SING N N 74 7DN C14 H35 SING N N 75 # 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 7DN SMILES ACDLabs 12.01 "OC(=O)c5c(CCC4C(NC(C3CCN(c1ccc2c(n1)c(ccc2)C)CC3)=O)CCC4)cccc5" 7DN InChI InChI 1.03 "InChI=1S/C30H35N3O3/c1-20-6-4-9-23-14-15-27(32-28(20)23)33-18-16-24(17-19-33)29(34)31-26-11-5-8-22(26)13-12-21-7-2-3-10-25(21)30(35)36/h2-4,6-7,9-10,14-15,22,24,26H,5,8,11-13,16-19H2,1H3,(H,31,34)(H,35,36)/t22-,26-/m0/s1" 7DN InChIKey InChI 1.03 NLKZRAQTODORFW-NVQXNPDNSA-N 7DN SMILES_CANONICAL CACTVS 3.385 "Cc1cccc2ccc(nc12)N3CCC(CC3)C(=O)N[C@H]4CCC[C@H]4CCc5ccccc5C(O)=O" 7DN SMILES CACTVS 3.385 "Cc1cccc2ccc(nc12)N3CCC(CC3)C(=O)N[CH]4CCC[CH]4CCc5ccccc5C(O)=O" 7DN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cccc2c1nc(cc2)N3CCC(CC3)C(=O)N[C@H]4CCC[C@H]4CCc5ccccc5C(=O)O" 7DN SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cccc2c1nc(cc2)N3CCC(CC3)C(=O)NC4CCCC4CCc5ccccc5C(=O)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 7DN "SYSTEMATIC NAME" ACDLabs 12.01 "2-{2-[(1S,2S)-2-{[1-(8-methylquinolin-2-yl)piperidine-4-carbonyl]amino}cyclopentyl]ethyl}benzoic acid" 7DN "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-[2-[(1~{S},2~{S})-2-[[1-(8-methylquinolin-2-yl)piperidin-4-yl]carbonylamino]cyclopentyl]ethyl]benzoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7DN "Create component" 2016-10-11 RCSB 7DN "Initial release" 2017-03-01 RCSB #