data_4L3 # _chem_comp.id 4L3 _chem_comp.name "tert-butyl [(2R,3S)-1-(1,4-dimethyl-2-oxo-1,2-dihydroquinolin-7-yl)-6-oxo-2-phenylpiperidin-3-yl]carbamate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H31 N3 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-04-05 _chem_comp.pdbx_modified_date 2015-05-15 _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 461.553 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4L3 _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 4Z6I _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 4L3 CAK C1 C 0 1 N N N 46.229 -1.053 35.932 -6.077 0.755 2.508 CAK 4L3 1 4L3 CAJ C2 C 0 1 N N N 47.376 -1.270 35.018 -5.510 0.501 1.135 CAJ 4L3 2 4L3 CAI C3 C 0 1 N N N 48.668 -1.312 35.484 -6.253 0.735 0.023 CAI 4L3 3 4L3 CAH C4 C 0 1 N N N 49.766 -1.511 34.621 -5.712 0.495 -1.256 CAH 4L3 4 4L3 OAL O1 O 0 1 N N N 50.911 -1.539 35.101 -6.397 0.712 -2.241 OAL 4L3 5 4L3 NAG N1 N 0 1 N N N 49.550 -1.764 33.276 -4.460 0.032 -1.418 NAG 4L3 6 4L3 CAM C5 C 0 1 N N N 50.697 -2.032 32.353 -3.945 -0.202 -2.769 CAM 4L3 7 4L3 CAD C6 C 0 1 Y N N 48.261 -1.796 32.780 -3.653 -0.226 -0.329 CAD 4L3 8 4L3 CAC C7 C 0 1 Y N N 48.010 -2.058 31.420 -2.360 -0.702 -0.497 CAC 4L3 9 4L3 CAE C8 C 0 1 Y N N 47.172 -1.493 33.630 -4.144 0.004 0.971 CAE 4L3 10 4L3 CAF C9 C 0 1 Y N N 45.874 -1.487 33.091 -3.331 -0.254 2.082 CAF 4L3 11 4L3 CAA C10 C 0 1 Y N N 45.633 -1.753 31.736 -2.065 -0.727 1.900 CAA 4L3 12 4L3 CAB C11 C 0 1 Y N N 46.714 -2.034 30.908 -1.571 -0.952 0.614 CAB 4L3 13 4L3 NAN N2 N 0 1 N N N 46.460 -2.380 29.614 -0.271 -1.431 0.446 NAN 4L3 14 4L3 CAO C12 C 0 1 N N N 45.822 -3.592 29.421 -0.116 -2.650 -0.074 CAO 4L3 15 4L3 OAT O2 O 0 1 N N N 45.426 -4.263 30.416 -1.111 -3.292 -0.336 OAT 4L3 16 4L3 CAP C13 C 0 1 N N N 45.430 -4.109 28.141 1.224 -3.268 -0.353 CAP 4L3 17 4L3 CAQ C14 C 0 1 N N N 46.256 -3.443 27.017 2.313 -2.523 0.423 CAQ 4L3 18 4L3 CAR C15 C 0 1 N N S 46.323 -1.980 27.195 2.135 -1.019 0.185 CAR 4L3 19 4L3 NBA N3 N 0 1 N N N 47.156 -1.522 26.089 3.263 -0.292 0.772 NBA 4L3 20 4L3 CBB C16 C 0 1 N N N 46.576 -1.166 24.931 4.402 -0.135 0.069 CBB 4L3 21 4L3 OBH O3 O 0 1 N N N 45.347 -1.086 24.836 4.493 -0.596 -1.051 OBH 4L3 22 4L3 OBC O4 O 0 1 N N N 47.381 -0.926 23.880 5.439 0.534 0.609 OBC 4L3 23 4L3 CBD C17 C 0 1 N N N 46.865 -0.950 22.512 6.634 0.664 -0.206 CBD 4L3 24 4L3 CBF C18 C 0 1 N N N 45.986 -2.206 22.231 6.292 1.409 -1.498 CBF 4L3 25 4L3 CBG C19 C 0 1 N N N 48.130 -0.915 21.631 7.696 1.448 0.569 CBG 4L3 26 4L3 CBE C20 C 0 1 N N N 46.055 0.325 22.256 7.174 -0.726 -0.546 CBE 4L3 27 4L3 CAS C21 C 0 1 N N R 47.041 -1.608 28.541 0.833 -0.567 0.845 CAS 4L3 28 4L3 CAU C22 C 0 1 Y N N 46.999 -0.234 28.774 0.534 0.853 0.436 CAU 4L3 29 4L3 CAV C23 C 0 1 Y N N 48.209 0.495 28.858 0.667 1.878 1.354 CAV 4L3 30 4L3 CAW C24 C 0 1 Y N N 48.191 1.907 29.081 0.393 3.180 0.979 CAW 4L3 31 4L3 CAX C25 C 0 1 Y N N 46.970 2.565 29.207 -0.013 3.457 -0.313 CAX 4L3 32 4L3 CAY C26 C 0 1 Y N N 45.783 1.835 29.115 -0.145 2.431 -1.230 CAY 4L3 33 4L3 CAZ C27 C 0 1 Y N N 45.771 0.442 28.897 0.133 1.130 -0.857 CAZ 4L3 34 4L3 H1 H1 H 0 1 N N N 46.600 -0.900 36.956 -7.099 1.125 2.416 H1 4L3 35 4L3 H2 H2 H 0 1 N N N 45.666 -0.164 35.610 -6.077 -0.174 3.078 H2 4L3 36 4L3 H3 H3 H 0 1 N N N 45.570 -1.933 35.908 -5.467 1.497 3.022 H3 4L3 37 4L3 H4 H4 H 0 1 N N N 48.848 -1.189 36.542 -7.262 1.107 0.120 H4 4L3 38 4L3 H5 H5 H 0 1 N N N 51.642 -1.966 32.913 -4.713 0.054 -3.500 H5 4L3 39 4L3 H6 H6 H 0 1 N N N 50.595 -3.040 31.924 -3.065 0.419 -2.935 H6 4L3 40 4L3 H7 H7 H 0 1 N N N 50.698 -1.287 31.543 -3.675 -1.252 -2.879 H7 4L3 41 4L3 H8 H8 H 0 1 N N N 48.836 -2.282 30.762 -1.971 -0.878 -1.489 H8 4L3 42 4L3 H9 H9 H 0 1 N N N 45.038 -1.271 33.740 -3.705 -0.079 3.079 H9 4L3 43 4L3 H10 H10 H 0 1 N N N 44.627 -1.740 31.343 -1.438 -0.925 2.757 H10 4L3 44 4L3 H11 H11 H 0 1 N N N 44.362 -3.902 27.978 1.211 -4.314 -0.046 H11 4L3 45 4L3 H12 H12 H 0 1 N N N 45.600 -5.196 28.121 1.435 -3.207 -1.421 H12 4L3 46 4L3 H13 H13 H 0 1 N N N 45.786 -3.665 26.048 2.216 -2.741 1.486 H13 4L3 47 4L3 H14 H14 H 0 1 N N N 47.277 -3.853 27.032 3.296 -2.836 0.071 H14 4L3 48 4L3 H15 H15 H 0 1 N N N 45.322 -1.526 27.164 2.086 -0.821 -0.885 H15 4L3 49 4L3 H16 H16 H 0 1 N N N 48.150 -1.473 26.192 3.190 0.077 1.666 H16 4L3 50 4L3 H17 H17 H 0 1 N N N 45.099 -2.186 22.881 5.908 2.400 -1.255 H17 4L3 51 4L3 H18 H18 H 0 1 N N N 45.669 -2.203 21.178 7.189 1.507 -2.109 H18 4L3 52 4L3 H19 H19 H 0 1 N N N 46.570 -3.115 22.436 5.536 0.851 -2.050 H19 4L3 53 4L3 H20 H20 H 0 1 N N N 48.716 -0.014 21.865 7.939 0.917 1.489 H20 4L3 54 4L3 H21 H21 H 0 1 N N N 48.739 -1.809 21.829 8.593 1.546 -0.042 H21 4L3 55 4L3 H22 H22 H 0 1 N N N 47.838 -0.897 20.571 7.311 2.438 0.811 H22 4L3 56 4L3 H23 H23 H 0 1 N N N 45.148 0.315 22.878 6.417 -1.285 -1.098 H23 4L3 57 4L3 H24 H24 H 0 1 N N N 46.665 1.204 22.511 8.071 -0.628 -1.157 H24 4L3 58 4L3 H25 H25 H 0 1 N N N 45.771 0.372 21.194 7.417 -1.257 0.375 H25 4L3 59 4L3 H26 H26 H 0 1 N N N 48.092 -1.915 28.431 0.943 -0.615 1.928 H26 4L3 60 4L3 H27 H27 H 0 1 N N N 49.153 -0.019 28.753 0.984 1.662 2.363 H27 4L3 61 4L3 H28 H28 H 0 1 N N N 49.117 2.459 29.151 0.496 3.981 1.696 H28 4L3 62 4L3 H29 H29 H 0 1 N N N 46.941 3.632 29.375 -0.227 4.474 -0.605 H29 4L3 63 4L3 H30 H30 H 0 1 N N N 44.842 2.355 29.214 -0.463 2.647 -2.240 H30 4L3 64 4L3 H31 H31 H 0 1 N N N 44.837 -0.096 28.826 0.034 0.329 -1.575 H31 4L3 65 # 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 4L3 CBG CBD SING N N 1 4L3 CBF CBD SING N N 2 4L3 CBE CBD SING N N 3 4L3 CBD OBC SING N N 4 4L3 OBC CBB SING N N 5 4L3 OBH CBB DOUB N N 6 4L3 CBB NBA SING N N 7 4L3 NBA CAR SING N N 8 4L3 CAQ CAR SING N N 9 4L3 CAQ CAP SING N N 10 4L3 CAR CAS SING N N 11 4L3 CAP CAO SING N N 12 4L3 CAS CAU SING N N 13 4L3 CAS NAN SING N N 14 4L3 CAU CAV DOUB Y N 15 4L3 CAU CAZ SING Y N 16 4L3 CAV CAW SING Y N 17 4L3 CAZ CAY DOUB Y N 18 4L3 CAW CAX DOUB Y N 19 4L3 CAY CAX SING Y N 20 4L3 CAO NAN SING N N 21 4L3 CAO OAT DOUB N N 22 4L3 NAN CAB SING N N 23 4L3 CAB CAC DOUB Y N 24 4L3 CAB CAA SING Y N 25 4L3 CAC CAD SING Y N 26 4L3 CAA CAF DOUB Y N 27 4L3 CAM NAG SING N N 28 4L3 CAD NAG SING N N 29 4L3 CAD CAE DOUB Y N 30 4L3 CAF CAE SING Y N 31 4L3 NAG CAH SING N N 32 4L3 CAE CAJ SING N N 33 4L3 CAH OAL DOUB N N 34 4L3 CAH CAI SING N N 35 4L3 CAJ CAI DOUB N N 36 4L3 CAJ CAK SING N N 37 4L3 CAK H1 SING N N 38 4L3 CAK H2 SING N N 39 4L3 CAK H3 SING N N 40 4L3 CAI H4 SING N N 41 4L3 CAM H5 SING N N 42 4L3 CAM H6 SING N N 43 4L3 CAM H7 SING N N 44 4L3 CAC H8 SING N N 45 4L3 CAF H9 SING N N 46 4L3 CAA H10 SING N N 47 4L3 CAP H11 SING N N 48 4L3 CAP H12 SING N N 49 4L3 CAQ H13 SING N N 50 4L3 CAQ H14 SING N N 51 4L3 CAR H15 SING N N 52 4L3 NBA H16 SING N N 53 4L3 CBF H17 SING N N 54 4L3 CBF H18 SING N N 55 4L3 CBF H19 SING N N 56 4L3 CBG H20 SING N N 57 4L3 CBG H21 SING N N 58 4L3 CBG H22 SING N N 59 4L3 CBE H23 SING N N 60 4L3 CBE H24 SING N N 61 4L3 CBE H25 SING N N 62 4L3 CAS H26 SING N N 63 4L3 CAV H27 SING N N 64 4L3 CAW H28 SING N N 65 4L3 CAX H29 SING N N 66 4L3 CAY H30 SING N N 67 4L3 CAZ H31 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 4L3 SMILES ACDLabs 12.01 "CC1=CC(=O)N(C)c2c1ccc(c2)N3C(=O)CCC(C3c4ccccc4)NC(=O)OC(C)(C)C" 4L3 InChI InChI 1.03 "InChI=1S/C27H31N3O4/c1-17-15-24(32)29(5)22-16-19(11-12-20(17)22)30-23(31)14-13-21(28-26(33)34-27(2,3)4)25(30)18-9-7-6-8-10-18/h6-12,15-16,21,25H,13-14H2,1-5H3,(H,28,33)/t21-,25+/m0/s1" 4L3 InChIKey InChI 1.03 SMDVXOGKDHVOGV-SQJMNOBHSA-N 4L3 SMILES_CANONICAL CACTVS 3.385 "CN1C(=O)C=C(C)c2ccc(cc12)N3[C@@H]([C@H](CCC3=O)NC(=O)OC(C)(C)C)c4ccccc4" 4L3 SMILES CACTVS 3.385 "CN1C(=O)C=C(C)c2ccc(cc12)N3[CH]([CH](CCC3=O)NC(=O)OC(C)(C)C)c4ccccc4" 4L3 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC1=CC(=O)N(c2c1ccc(c2)N3[C@@H]([C@H](CCC3=O)NC(=O)OC(C)(C)C)c4ccccc4)C" 4L3 SMILES "OpenEye OEToolkits" 1.9.2 "CC1=CC(=O)N(c2c1ccc(c2)N3C(C(CCC3=O)NC(=O)OC(C)(C)C)c4ccccc4)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 4L3 "SYSTEMATIC NAME" ACDLabs 12.01 "tert-butyl [(2R,3S)-1-(1,4-dimethyl-2-oxo-1,2-dihydroquinolin-7-yl)-6-oxo-2-phenylpiperidin-3-yl]carbamate" 4L3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "tert-butyl N-[(2R,3S)-1-(1,4-dimethyl-2-oxidanylidene-quinolin-7-yl)-6-oxidanylidene-2-phenyl-piperidin-3-yl]carbamate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4L3 "Create component" 2015-04-05 EBI 4L3 "Initial release" 2015-05-20 RCSB #