data_5D1 # _chem_comp.id 5D1 _chem_comp.name "N-{[1-(3-methylbenzyl)piperidin-4-yl]methyl}-4-[(1-methyl-2-oxo-1,2-dihydroquinolin-4-yl)oxy]butanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 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 2015-09-07 _chem_comp.pdbx_modified_date 2016-05-27 _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 461.596 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5D1 _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 5DLZ _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 5D1 CBG C1 C 0 1 N N N -11.806 -21.321 3.287 9.533 2.984 0.838 CBG 5D1 1 5D1 CBC C2 C 0 1 Y N N -11.003 -20.350 2.698 9.245 1.793 -0.038 CBC 5D1 2 5D1 CBB C3 C 0 1 Y N N -10.154 -19.583 3.505 7.941 1.486 -0.381 CBB 5D1 3 5D1 CBD C4 C 0 1 Y N N -11.021 -20.130 1.305 10.284 1.009 -0.503 CBD 5D1 4 5D1 CBE C5 C 0 1 Y N N -10.213 -19.140 0.725 10.019 -0.084 -1.307 CBE 5D1 5 5D1 CBF C6 C 0 1 Y N N -9.353 -18.373 1.542 8.715 -0.394 -1.645 CBF 5D1 6 5D1 CBA C7 C 0 1 Y N N -9.327 -18.575 2.948 7.676 0.393 -1.184 CBA 5D1 7 5D1 CAZ C8 C 0 1 N N N -8.452 -17.826 3.775 6.254 0.055 -1.553 CAZ 5D1 8 5D1 NAW N1 N 0 1 N N N -9.056 -16.572 4.355 5.689 -0.852 -0.545 NAW 5D1 9 5D1 CAX C9 C 0 1 N N N -10.096 -16.806 5.399 4.397 -1.390 -0.987 CAX 5D1 10 5D1 CAY C10 C 0 1 N N N -11.115 -15.677 5.425 3.909 -2.438 0.015 CAY 5D1 11 5D1 CAV C11 C 0 1 N N N -9.420 -15.620 3.278 5.569 -0.184 0.757 CAV 5D1 12 5D1 CAU C12 C 0 1 N N N -9.574 -14.232 3.863 5.116 -1.196 1.811 CAU 5D1 13 5D1 CAT C13 C 0 1 N N N -10.392 -14.302 5.197 3.768 -1.791 1.396 CAT 5D1 14 5D1 CBH C14 C 0 1 N N N -11.426 -13.136 5.230 2.717 -0.681 1.335 CBH 5D1 15 5D1 NAR N2 N 0 1 N N N -10.638 -11.883 5.262 1.404 -1.267 1.054 NAR 5D1 16 5D1 CAQ C15 C 0 1 N N N -11.030 -10.616 4.976 0.319 -0.474 0.954 CAQ 5D1 17 5D1 OAS O1 O 0 1 N N N -10.151 -9.755 5.132 0.430 0.726 1.098 OAS 5D1 18 5D1 CAP C16 C 0 1 N N N -12.499 -10.278 4.376 -1.032 -1.076 0.665 CAP 5D1 19 5D1 CAO C17 C 0 1 N N N -12.982 -8.915 4.924 -2.083 0.033 0.605 CAO 5D1 20 5D1 CAN C18 C 0 1 N N N -13.603 -7.995 3.848 -3.454 -0.579 0.311 CAN 5D1 21 5D1 OAM O2 O 0 1 N N N -12.552 -7.737 2.857 -4.437 0.458 0.254 OAM 5D1 22 5D1 CAJ C19 C 0 1 N N N -12.649 -6.817 1.814 -5.712 0.083 0.002 CAJ 5D1 23 5D1 CAB C20 C 0 1 Y N N -11.461 -6.610 1.060 -6.788 1.079 -0.075 CAB 5D1 24 5D1 CAC C21 C 0 1 Y N N -10.274 -7.275 1.380 -6.530 2.439 0.110 CAC 5D1 25 5D1 CAD C22 C 0 1 Y N N -9.146 -7.081 0.611 -7.554 3.341 0.033 CAD 5D1 26 5D1 CAE C23 C 0 1 Y N N -9.168 -6.216 -0.469 -8.849 2.916 -0.229 CAE 5D1 27 5D1 CAF C24 C 0 1 Y N N -10.309 -5.516 -0.795 -9.126 1.579 -0.415 CAF 5D1 28 5D1 CAA C25 C 0 1 Y N N -11.469 -5.650 0.004 -8.099 0.644 -0.340 CAA 5D1 29 5D1 NAG N3 N 0 1 N N N -12.646 -4.991 -0.324 -8.347 -0.701 -0.523 NAG 5D1 30 5D1 CAK C26 C 0 1 N N N -12.618 -4.001 -1.442 -9.714 -1.149 -0.799 CAK 5D1 31 5D1 CAH C27 C 0 1 N N N -13.787 -5.138 0.374 -7.357 -1.606 -0.452 CAH 5D1 32 5D1 OAL O3 O 0 1 N N N -14.799 -4.457 0.093 -7.618 -2.785 -0.620 OAL 5D1 33 5D1 CAI C28 C 0 1 N N N -13.803 -6.059 1.463 -6.029 -1.232 -0.194 CAI 5D1 34 5D1 H1 H1 H 0 1 N N N -11.263 -22.277 3.319 9.523 2.677 1.884 H1 5D1 35 5D1 H2 H2 H 0 1 N N N -12.064 -21.012 4.311 10.513 3.390 0.588 H2 5D1 36 5D1 H3 H3 H 0 1 N N N -12.727 -21.442 2.698 8.772 3.747 0.676 H3 5D1 37 5D1 H4 H4 H 0 1 N N N -10.129 -19.762 4.570 7.129 2.101 -0.021 H4 5D1 38 5D1 H5 H5 H 0 1 N N N -11.664 -20.730 0.678 11.303 1.251 -0.239 H5 5D1 39 5D1 H6 H6 H 0 1 N N N -10.248 -18.965 -0.340 10.831 -0.696 -1.671 H6 5D1 40 5D1 H7 H7 H 0 1 N N N -8.711 -17.628 1.095 8.508 -1.247 -2.274 H7 5D1 41 5D1 H8 H8 H 0 1 N N N -8.132 -18.470 4.608 5.662 0.970 -1.591 H8 5D1 42 5D1 H9 H9 H 0 1 N N N -7.575 -17.539 3.176 6.238 -0.430 -2.529 H9 5D1 43 5D1 H11 H11 H 0 1 N N N -10.614 -17.752 5.183 3.669 -0.581 -1.050 H11 5D1 44 5D1 H12 H12 H 0 1 N N N -9.608 -16.871 6.383 4.512 -1.852 -1.968 H12 5D1 45 5D1 H13 H13 H 0 1 N N N -11.622 -15.665 6.401 2.942 -2.826 -0.305 H13 5D1 46 5D1 H14 H14 H 0 1 N N N -11.857 -15.836 4.628 4.629 -3.255 0.068 H14 5D1 47 5D1 H15 H15 H 0 1 N N N -10.370 -15.932 2.818 6.536 0.231 1.043 H15 5D1 48 5D1 H16 H16 H 0 1 N N N -8.629 -15.610 2.514 4.836 0.620 0.686 H16 5D1 49 5D1 H17 H17 H 0 1 N N N -8.579 -13.810 4.067 5.856 -1.992 1.893 H17 5D1 50 5D1 H18 H18 H 0 1 N N N -10.104 -13.590 3.144 5.012 -0.696 2.774 H18 5D1 51 5D1 H19 H19 H 0 1 N N N -9.689 -14.152 6.029 3.462 -2.543 2.122 H19 5D1 52 5D1 H20 H20 H 0 1 N N N -12.061 -13.164 4.332 2.684 -0.158 2.291 H20 5D1 53 5D1 H21 H21 H 0 1 N N N -12.057 -13.212 6.128 2.977 0.023 0.544 H21 5D1 54 5D1 H22 H22 H 0 1 N N N -9.681 -11.985 5.533 1.315 -2.226 0.939 H22 5D1 55 5D1 H23 H23 H 0 1 N N N -13.207 -11.065 4.676 -0.999 -1.599 -0.291 H23 5D1 56 5D1 H24 H24 H 0 1 N N N -12.445 -10.233 3.278 -1.292 -1.781 1.456 H24 5D1 57 5D1 H25 H25 H 0 1 N N N -12.121 -8.395 5.370 -2.116 0.556 1.561 H25 5D1 58 5D1 H26 H26 H 0 1 N N N -13.739 -9.102 5.700 -1.823 0.738 -0.186 H26 5D1 59 5D1 H27 H27 H 0 1 N N N -13.935 -7.050 4.303 -3.422 -1.101 -0.645 H27 5D1 60 5D1 H28 H28 H 0 1 N N N -14.460 -8.494 3.371 -3.715 -1.283 1.102 H28 5D1 61 5D1 H29 H29 H 0 1 N N N -10.240 -7.941 2.230 -5.524 2.777 0.315 H29 5D1 62 5D1 H30 H30 H 0 1 N N N -8.236 -7.610 0.854 -7.354 4.392 0.177 H30 5D1 63 5D1 H31 H31 H 0 1 N N N -8.277 -6.088 -1.066 -9.648 3.641 -0.287 H31 5D1 64 5D1 H32 H32 H 0 1 N N N -10.318 -4.867 -1.658 -10.137 1.258 -0.617 H32 5D1 65 5D1 H33 H33 H 0 1 N N N -13.621 -3.570 -1.576 -9.885 -1.155 -1.875 H33 5D1 66 5D1 H34 H34 H 0 1 N N N -11.903 -3.200 -1.204 -9.853 -2.155 -0.403 H34 5D1 67 5D1 H35 H35 H 0 1 N N N -12.309 -4.505 -2.370 -10.422 -0.471 -0.322 H35 5D1 68 5D1 H36 H36 H 0 1 N N N -14.711 -6.185 2.035 -5.257 -1.985 -0.144 H36 5D1 69 # 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 5D1 CAK NAG SING N N 1 5D1 CAF CAE DOUB Y N 2 5D1 CAF CAA SING Y N 3 5D1 CAE CAD SING Y N 4 5D1 NAG CAA SING N N 5 5D1 NAG CAH SING N N 6 5D1 CAA CAB DOUB Y N 7 5D1 OAL CAH DOUB N N 8 5D1 CAH CAI SING N N 9 5D1 CAD CAC DOUB Y N 10 5D1 CBE CBD DOUB Y N 11 5D1 CBE CBF SING Y N 12 5D1 CAB CAC SING Y N 13 5D1 CAB CAJ SING N N 14 5D1 CBD CBC SING Y N 15 5D1 CAI CAJ DOUB N N 16 5D1 CBF CBA DOUB Y N 17 5D1 CAJ OAM SING N N 18 5D1 CBC CBG SING N N 19 5D1 CBC CBB DOUB Y N 20 5D1 OAM CAN SING N N 21 5D1 CBA CBB SING Y N 22 5D1 CBA CAZ SING N N 23 5D1 CAV CAU SING N N 24 5D1 CAV NAW SING N N 25 5D1 CAZ NAW SING N N 26 5D1 CAN CAO SING N N 27 5D1 CAU CAT SING N N 28 5D1 NAW CAX SING N N 29 5D1 CAP CAO SING N N 30 5D1 CAP CAQ SING N N 31 5D1 CAQ OAS DOUB N N 32 5D1 CAQ NAR SING N N 33 5D1 CAT CBH SING N N 34 5D1 CAT CAY SING N N 35 5D1 CBH NAR SING N N 36 5D1 CAX CAY SING N N 37 5D1 CBG H1 SING N N 38 5D1 CBG H2 SING N N 39 5D1 CBG H3 SING N N 40 5D1 CBB H4 SING N N 41 5D1 CBD H5 SING N N 42 5D1 CBE H6 SING N N 43 5D1 CBF H7 SING N N 44 5D1 CAZ H8 SING N N 45 5D1 CAZ H9 SING N N 46 5D1 CAX H11 SING N N 47 5D1 CAX H12 SING N N 48 5D1 CAY H13 SING N N 49 5D1 CAY H14 SING N N 50 5D1 CAV H15 SING N N 51 5D1 CAV H16 SING N N 52 5D1 CAU H17 SING N N 53 5D1 CAU H18 SING N N 54 5D1 CAT H19 SING N N 55 5D1 CBH H20 SING N N 56 5D1 CBH H21 SING N N 57 5D1 NAR H22 SING N N 58 5D1 CAP H23 SING N N 59 5D1 CAP H24 SING N N 60 5D1 CAO H25 SING N N 61 5D1 CAO H26 SING N N 62 5D1 CAN H27 SING N N 63 5D1 CAN H28 SING N N 64 5D1 CAC H29 SING N N 65 5D1 CAD H30 SING N N 66 5D1 CAE H31 SING N N 67 5D1 CAF H32 SING N N 68 5D1 CAK H33 SING N N 69 5D1 CAK H34 SING N N 70 5D1 CAK H35 SING N N 71 5D1 CAI H36 SING N N 72 # 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 5D1 SMILES ACDLabs 12.01 "Cc1cc(ccc1)CN2CCC(CC2)CNC(=O)CCCOC=4c3ccccc3N(C(C=4)=O)C" 5D1 InChI InChI 1.03 "InChI=1S/C28H35N3O3/c1-21-7-5-8-23(17-21)20-31-14-12-22(13-15-31)19-29-27(32)11-6-16-34-26-18-28(33)30(2)25-10-4-3-9-24(25)26/h3-5,7-10,17-18,22H,6,11-16,19-20H2,1-2H3,(H,29,32)" 5D1 InChIKey InChI 1.03 JQQBVLREHSIINH-UHFFFAOYSA-N 5D1 SMILES_CANONICAL CACTVS 3.385 "CN1C(=O)C=C(OCCCC(=O)NCC2CCN(CC2)Cc3cccc(C)c3)c4ccccc14" 5D1 SMILES CACTVS 3.385 "CN1C(=O)C=C(OCCCC(=O)NCC2CCN(CC2)Cc3cccc(C)c3)c4ccccc14" 5D1 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1cccc(c1)CN2CCC(CC2)CNC(=O)CCCOC3=CC(=O)N(c4c3cccc4)C" 5D1 SMILES "OpenEye OEToolkits" 1.9.2 "Cc1cccc(c1)CN2CCC(CC2)CNC(=O)CCCOC3=CC(=O)N(c4c3cccc4)C" # 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 5D1 "SYSTEMATIC NAME" ACDLabs 12.01 "N-{[1-(3-methylbenzyl)piperidin-4-yl]methyl}-4-[(1-methyl-2-oxo-1,2-dihydroquinolin-4-yl)oxy]butanamide" 5D1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "4-(1-methyl-2-oxidanylidene-quinolin-4-yl)oxy-N-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]butanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5D1 "Create component" 2015-09-07 EBI 5D1 "Initial release" 2016-06-01 RCSB #