data_92H # _chem_comp.id 92H _chem_comp.name "~{N}-[[(3~{R})-1-(2,3-dihydro-1~{H}-inden-2-yl)piperidin-3-yl]methyl]-~{N}-[2-(dimethylamino)ethyl]naphthalene-2-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H37 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-04-07 _chem_comp.pdbx_modified_date 2018-03-09 _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 455.634 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 92H _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 5NN0 _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 92H CAA C1 C 0 1 N N N -6.822 39.176 40.641 1.606 3.719 0.803 CAA 92H 1 92H CAC C2 C 0 1 N N N -7.774 37.985 38.802 1.364 1.610 -0.362 CAC 92H 2 92H CAD C3 C 0 1 N N N -8.574 36.746 38.424 1.947 0.762 -1.494 CAD 92H 3 92H CAF C4 C 0 1 N N N -9.026 36.910 35.979 0.084 -0.948 -1.707 CAF 92H 4 92H CAG C5 C 0 1 N N R -10.302 36.162 35.600 -0.796 -0.800 -0.465 CAG 92H 5 92H CAH C6 C 0 1 N N N -10.572 36.354 34.093 -0.383 -1.838 0.582 CAH 92H 6 92H CAI C7 C 0 1 N N N -11.547 37.518 33.873 -1.307 -1.722 1.797 CAI 92H 7 92H CAJ C8 C 0 1 N N N -12.888 37.060 34.478 -2.757 -1.919 1.349 CAJ 92H 8 92H CAL C9 C 0 1 N N N -13.980 36.574 36.607 -4.529 -0.973 -0.003 CAL 92H 9 92H CAM C10 C 0 1 N N N -13.801 36.917 38.098 -5.412 -0.839 1.256 CAM 92H 10 92H CAN C11 C 0 1 Y N N -15.119 37.421 38.339 -6.634 -0.070 0.803 CAN 92H 11 92H CAO C12 C 0 1 Y N N -15.859 37.449 39.452 -7.877 0.071 1.396 CAO 92H 12 92H CAP C13 C 0 1 Y N N -17.145 37.990 39.474 -8.855 0.835 0.789 CAP 92H 13 92H CAQ C14 C 0 1 Y N N -17.671 38.510 38.302 -8.592 1.461 -0.415 CAQ 92H 14 92H CAR C15 C 0 1 Y N N -16.871 38.462 37.169 -7.353 1.322 -1.008 CAR 92H 15 92H CAS C16 C 0 1 Y N N -15.644 37.930 37.204 -6.371 0.557 -0.401 CAS 92H 16 92H CAT C17 C 0 1 N N N -14.720 37.803 36.181 -4.955 0.252 -0.839 CAT 92H 17 92H CAU C18 C 0 1 N N N -11.478 36.721 36.422 -2.261 -1.024 -0.848 CAU 92H 18 92H CAV C19 C 0 1 N N N -7.821 37.025 41.026 1.557 3.672 -1.617 CAV 92H 19 92H CAW C20 C 0 1 N N N -7.220 35.428 36.891 2.307 -1.582 -0.934 CAW 92H 20 92H CAX C21 C 0 1 Y N N -6.975 34.972 35.601 3.678 -1.234 -0.508 CAX 92H 21 92H CAZ C22 C 0 1 Y N N -7.399 33.677 35.330 3.912 -0.034 0.143 CAZ 92H 22 92H CBA C23 C 0 1 Y N N -7.209 33.125 34.073 5.216 0.290 0.545 CBA 92H 23 92H CBB C24 C 0 1 Y N N -6.586 33.871 33.078 6.274 -0.616 0.279 CBB 92H 24 92H CBC C25 C 0 1 Y N N -6.147 35.167 33.344 6.004 -1.827 -0.383 CBC 92H 25 92H CBD C26 C 0 1 Y N N -6.334 35.719 34.611 4.735 -2.126 -0.761 CBD 92H 26 92H CBE C27 C 0 1 Y N N -7.642 31.830 33.825 5.493 1.499 1.208 CBE 92H 27 92H CBF C28 C 0 1 Y N N -7.452 31.269 32.566 6.770 1.783 1.584 CBF 92H 28 92H CBG C29 C 0 1 Y N N -6.828 32.013 31.570 7.810 0.893 1.323 CBG 92H 29 92H CBH C30 C 0 1 Y N N -6.394 33.312 31.822 7.579 -0.285 0.680 CBH 92H 30 92H NAB N1 N 0 1 N N N -7.908 38.269 40.241 1.958 2.953 -0.400 NAB 92H 31 92H NAE N2 N 0 1 N N N -8.238 36.291 37.072 1.470 -0.617 -1.366 NAE 92H 32 92H NAK N3 N 0 1 N N N -12.752 36.360 35.784 -3.104 -0.902 0.348 NAK 92H 33 92H OAY O1 O 0 1 N N N -6.592 34.952 37.829 1.933 -2.738 -0.896 OAY 92H 34 92H H1 H1 H 0 1 N N N -6.907 39.399 41.715 1.976 3.198 1.686 H1 92H 35 92H H2 H2 H 0 1 N N N -5.852 38.697 40.442 2.059 4.709 0.749 H2 92H 36 92H H3 H3 H 0 1 N N N -6.894 40.111 40.066 0.523 3.818 0.867 H3 92H 37 92H H4 H4 H 0 1 N N N -6.713 37.817 38.564 0.283 1.687 -0.485 H4 92H 38 92H H5 H5 H 0 1 N N N -8.147 38.846 38.227 1.588 1.141 0.596 H5 92H 39 92H H6 H6 H 0 1 N N N -9.647 36.985 38.466 1.628 1.169 -2.454 H6 92H 40 92H H7 H7 H 0 1 N N N -8.349 35.941 39.140 3.035 0.777 -1.436 H7 92H 41 92H H8 H8 H 0 1 N N N -8.386 36.966 35.086 0.034 -1.976 -2.067 H8 92H 42 92H H9 H9 H 0 1 N N N -9.307 37.926 36.294 -0.269 -0.273 -2.486 H9 92H 43 92H H10 H10 H 0 1 N N N -10.180 35.090 35.816 -0.677 0.202 -0.052 H10 92H 44 92H H11 H11 H 0 1 N N N -11.008 35.432 33.682 -0.465 -2.838 0.156 H11 92H 45 92H H12 H12 H 0 1 N N N -9.624 36.572 33.579 0.648 -1.656 0.888 H12 92H 46 92H H13 H13 H 0 1 N N N -11.185 38.423 34.383 -1.045 -2.487 2.528 H13 92H 47 92H H14 H14 H 0 1 N N N -11.662 37.724 32.799 -1.196 -0.735 2.246 H14 92H 48 92H H15 H15 H 0 1 N N N -13.523 37.946 34.625 -2.871 -2.911 0.912 H15 92H 49 92H H16 H16 H 0 1 N N N -13.373 36.375 33.767 -3.419 -1.823 2.209 H16 92H 50 92H H17 H17 H 0 1 N N N -14.640 35.698 36.519 -4.750 -1.900 -0.533 H17 92H 51 92H H18 H18 H 0 1 N N N -13.575 36.029 38.707 -5.700 -1.824 1.624 H18 92H 52 92H H19 H19 H 0 1 N N N -13.026 37.680 38.261 -4.883 -0.285 2.032 H19 92H 53 92H H20 H20 H 0 1 N N N -15.448 37.040 40.363 -8.083 -0.419 2.336 H20 92H 54 92H H21 H21 H 0 1 N N N -17.720 38.003 40.388 -9.824 0.942 1.254 H21 92H 55 92H H22 H22 H 0 1 N N N -18.663 38.935 38.272 -9.356 2.059 -0.891 H22 92H 56 92H H23 H23 H 0 1 N N N -17.247 38.863 36.239 -7.148 1.812 -1.949 H23 92H 57 92H H24 H24 H 0 1 N N N -14.054 38.677 36.129 -4.303 1.100 -0.627 H24 92H 58 92H H25 H25 H 0 1 N N N -15.213 37.660 35.208 -4.930 0.012 -1.901 H25 92H 59 92H H26 H26 H 0 1 N N N -11.446 36.299 37.437 -2.563 -0.277 -1.582 H26 92H 60 92H H27 H27 H 0 1 N N N -11.396 37.817 36.478 -2.377 -2.020 -1.273 H27 92H 61 92H H28 H28 H 0 1 N N N -7.923 37.258 42.096 0.472 3.769 -1.641 H28 92H 62 92H H29 H29 H 0 1 N N N -8.628 36.342 40.721 2.011 4.663 -1.620 H29 92H 63 92H H30 H30 H 0 1 N N N -6.847 36.546 40.847 1.891 3.116 -2.494 H30 92H 64 92H H31 H31 H 0 1 N N N -7.880 33.097 36.104 3.097 0.647 0.339 H31 92H 65 92H H32 H32 H 0 1 N N N -5.662 35.743 32.570 6.806 -2.520 -0.589 H32 92H 66 92H H33 H33 H 0 1 N N N -5.985 36.718 34.825 4.536 -3.059 -1.269 H33 92H 67 92H H34 H34 H 0 1 N N N -8.124 31.260 34.606 4.697 2.199 1.417 H34 92H 68 92H H35 H35 H 0 1 N N N -7.787 30.262 32.363 6.980 2.713 2.093 H35 92H 69 92H H36 H36 H 0 1 N N N -6.679 31.579 30.592 8.814 1.144 1.629 H36 92H 70 92H H37 H37 H 0 1 N N N -5.910 33.882 31.043 8.396 -0.965 0.485 H37 92H 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 92H CBG CBH DOUB Y N 1 92H CBG CBF SING Y N 2 92H CBH CBB SING Y N 3 92H CBF CBE DOUB Y N 4 92H CBB CBC DOUB Y N 5 92H CBB CBA SING Y N 6 92H CBC CBD SING Y N 7 92H CBE CBA SING Y N 8 92H CAI CAH SING N N 9 92H CAI CAJ SING N N 10 92H CBA CAZ DOUB Y N 11 92H CAH CAG SING N N 12 92H CAJ NAK SING N N 13 92H CBD CAX DOUB Y N 14 92H CAZ CAX SING Y N 15 92H CAG CAF SING N N 16 92H CAG CAU SING N N 17 92H CAX CAW SING N N 18 92H NAK CAU SING N N 19 92H NAK CAL SING N N 20 92H CAF NAE SING N N 21 92H CAT CAL SING N N 22 92H CAT CAS SING N N 23 92H CAL CAM SING N N 24 92H CAW NAE SING N N 25 92H CAW OAY DOUB N N 26 92H NAE CAD SING N N 27 92H CAR CAS DOUB Y N 28 92H CAR CAQ SING Y N 29 92H CAS CAN SING Y N 30 92H CAM CAN SING N N 31 92H CAQ CAP DOUB Y N 32 92H CAN CAO DOUB Y N 33 92H CAD CAC SING N N 34 92H CAC NAB SING N N 35 92H CAO CAP SING Y N 36 92H NAB CAA SING N N 37 92H NAB CAV SING N N 38 92H CAA H1 SING N N 39 92H CAA H2 SING N N 40 92H CAA H3 SING N N 41 92H CAC H4 SING N N 42 92H CAC H5 SING N N 43 92H CAD H6 SING N N 44 92H CAD H7 SING N N 45 92H CAF H8 SING N N 46 92H CAF H9 SING N N 47 92H CAG H10 SING N N 48 92H CAH H11 SING N N 49 92H CAH H12 SING N N 50 92H CAI H13 SING N N 51 92H CAI H14 SING N N 52 92H CAJ H15 SING N N 53 92H CAJ H16 SING N N 54 92H CAL H17 SING N N 55 92H CAM H18 SING N N 56 92H CAM H19 SING N N 57 92H CAO H20 SING N N 58 92H CAP H21 SING N N 59 92H CAQ H22 SING N N 60 92H CAR H23 SING N N 61 92H CAT H24 SING N N 62 92H CAT H25 SING N N 63 92H CAU H26 SING N N 64 92H CAU H27 SING N N 65 92H CAV H28 SING N N 66 92H CAV H29 SING N N 67 92H CAV H30 SING N N 68 92H CAZ H31 SING N N 69 92H CBC H32 SING N N 70 92H CBD H33 SING N N 71 92H CBE H34 SING N N 72 92H CBF H35 SING N N 73 92H CBG H36 SING N N 74 92H CBH H37 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 92H InChI InChI 1.03 "InChI=1S/C30H37N3O/c1-31(2)16-17-33(30(34)28-14-13-24-9-3-4-10-25(24)18-28)22-23-8-7-15-32(21-23)29-19-26-11-5-6-12-27(26)20-29/h3-6,9-14,18,23,29H,7-8,15-17,19-22H2,1-2H3/t23-/m1/s1" 92H InChIKey InChI 1.03 OFDHKZMZEXORRX-HSZRJFAPSA-N 92H SMILES_CANONICAL CACTVS 3.385 "CN(C)CCN(C[C@@H]1CCCN(C1)C2Cc3ccccc3C2)C(=O)c4ccc5ccccc5c4" 92H SMILES CACTVS 3.385 "CN(C)CCN(C[CH]1CCCN(C1)C2Cc3ccccc3C2)C(=O)c4ccc5ccccc5c4" 92H SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CN(C)CCN(C[C@@H]1CCCN(C1)C2Cc3ccccc3C2)C(=O)c4ccc5ccccc5c4" 92H SMILES "OpenEye OEToolkits" 2.0.6 "CN(C)CCN(CC1CCCN(C1)C2Cc3ccccc3C2)C(=O)c4ccc5ccccc5c4" # 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 92H "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[[(3~{R})-1-(2,3-dihydro-1~{H}-inden-2-yl)piperidin-3-yl]methyl]-~{N}-[2-(dimethylamino)ethyl]naphthalene-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 92H "Create component" 2017-04-07 RCSB 92H "Initial release" 2018-03-14 RCSB #