data_8ZD # _chem_comp.id 8ZD _chem_comp.name "N-{2-[({1-[(2R)-pentan-2-yl]piperidin-4-yl}{[3-(trifluoromethyl)phenyl]carbamoyl}amino)methyl]phenyl}propanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H37 F3 N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-03-22 _chem_comp.pdbx_modified_date 2017-05-19 _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 518.614 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8ZD _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 5V88 _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 8ZD FBI F1 F 0 1 N N N 3.421 10.183 -3.605 -6.956 -1.180 -0.755 FBI 8ZD 1 8ZD CBH C1 C 0 1 N N N 2.262 10.722 -3.158 -5.778 -0.426 -0.722 CBH 8ZD 2 8ZD FBJ F2 F 0 1 N N N 2.128 12.007 -3.604 -5.495 0.054 -2.005 FBJ 8ZD 3 8ZD FBK F3 F 0 1 N N N 2.324 10.820 -1.880 -5.940 0.653 0.154 FBK 8ZD 4 8ZD CBF C2 C 0 1 Y N N 1.076 9.965 -3.664 -4.640 -1.292 -0.247 CBF 8ZD 5 8ZD CBG C3 C 0 1 Y N N 0.925 9.834 -5.004 -3.371 -0.759 -0.127 CBG 8ZD 6 8ZD CBE C4 C 0 1 Y N N 0.102 9.429 -2.781 -4.868 -2.617 0.074 CBE 8ZD 7 8ZD CBD C5 C 0 1 Y N N -0.981 8.776 -3.278 -3.826 -3.415 0.510 CBD 8ZD 8 8ZD CBC C6 C 0 1 Y N N -1.142 8.633 -4.674 -2.555 -2.890 0.627 CBC 8ZD 9 8ZD CBB C7 C 0 1 Y N N -0.204 9.117 -5.510 -2.323 -1.558 0.311 CBB 8ZD 10 8ZD NBA N1 N 0 1 N N N -0.432 8.990 -6.942 -1.036 -1.021 0.432 NBA 8ZD 11 8ZD CAY C8 C 0 1 N N N 0.607 8.714 -7.854 -0.045 -1.762 0.967 CAY 8ZD 12 8ZD OAZ O1 O 0 1 N N N 1.722 8.447 -7.497 -0.246 -2.924 1.261 OAZ 8ZD 13 8ZD NAL N2 N 0 1 N N N 0.238 8.726 -9.260 1.168 -1.214 1.176 NAL 8ZD 14 8ZD CAI C9 C 0 1 N N N 1.324 8.280 -10.292 1.383 0.211 0.913 CAI 8ZD 15 8ZD CAJ C10 C 0 1 N N N 1.510 9.101 -11.376 0.348 1.036 1.682 CAJ 8ZD 16 8ZD CAK C11 C 0 1 N N N 2.533 8.386 -12.271 0.539 2.519 1.355 CAK 8ZD 17 8ZD CAH C12 C 0 1 N N N 0.850 6.945 -10.673 1.231 0.483 -0.587 CAH 8ZD 18 8ZD CAG C13 C 0 1 N N N 1.574 6.296 -11.836 1.396 1.982 -0.848 CAG 8ZD 19 8ZD NAF N3 N 0 1 N N N 1.962 7.217 -12.834 0.381 2.727 -0.090 NAF 8ZD 20 8ZD CAD C14 C 0 1 N N R 2.800 6.739 -13.727 0.421 4.157 -0.423 CAD 8ZD 21 8ZD CAE C15 C 0 1 N N N 2.148 5.745 -14.754 1.759 4.748 0.025 CAE 8ZD 22 8ZD CAC C16 C 0 1 N N N 4.019 6.084 -12.994 -0.721 4.880 0.295 CAC 8ZD 23 8ZD CAB C17 C 0 1 N N N 5.129 5.541 -13.966 -2.060 4.297 -0.161 CAB 8ZD 24 8ZD CAA C18 C 0 1 N N N 5.480 4.136 -13.551 -3.204 5.100 0.460 CAA 8ZD 25 8ZD CAM C19 C 0 1 N N N -1.108 9.097 -9.603 2.272 -2.043 1.666 CAM 8ZD 26 8ZD CAN C20 C 0 1 Y N N -1.137 10.639 -10.064 3.089 -2.533 0.499 CAN 8ZD 27 8ZD CAO C21 C 0 1 Y N N -0.035 11.429 -9.983 2.843 -3.780 -0.042 CAO 8ZD 28 8ZD CAP C22 C 0 1 Y N N -0.089 12.792 -10.421 3.592 -4.231 -1.113 CAP 8ZD 29 8ZD CAQ C23 C 0 1 Y N N -1.219 13.312 -10.892 4.590 -3.435 -1.646 CAQ 8ZD 30 8ZD CAR C24 C 0 1 Y N N -2.373 12.510 -10.962 4.841 -2.188 -1.110 CAR 8ZD 31 8ZD CAS C25 C 0 1 Y N N -2.305 11.190 -10.567 4.086 -1.730 -0.038 CAS 8ZD 32 8ZD NAT N4 N 0 1 N N N -3.479 10.317 -10.591 4.337 -0.466 0.507 NAT 8ZD 33 8ZD CAU C26 C 0 1 N N N -3.653 9.368 -11.634 4.726 0.548 -0.292 CAU 8ZD 34 8ZD OAV O2 O 0 1 N N N -2.816 9.311 -12.548 4.766 0.391 -1.494 OAV 8ZD 35 8ZD CAW C27 C 0 1 N N N -4.773 8.464 -11.527 5.110 1.875 0.308 CAW 8ZD 36 8ZD CAX C28 C 0 1 N N N -4.374 7.187 -10.940 5.508 2.843 -0.808 CAX 8ZD 37 8ZD H1 H1 H 0 1 N N N 1.648 10.265 -5.681 -3.194 0.277 -0.374 H1 8ZD 38 8ZD H2 H2 H 0 1 N N N 0.222 9.540 -1.713 -5.862 -3.030 -0.016 H2 8ZD 39 8ZD H3 H3 H 0 1 N N N -1.719 8.366 -2.605 -4.008 -4.450 0.760 H3 8ZD 40 8ZD H4 H4 H 0 1 N N N -2.016 8.137 -5.070 -1.741 -3.514 0.969 H4 8ZD 41 8ZD H5 H5 H 0 1 N N N -1.362 9.103 -7.292 -0.858 -0.116 0.132 H5 8ZD 42 8ZD H6 H6 H 0 1 N N N 2.271 8.169 -9.743 2.386 0.494 1.234 H6 8ZD 43 8ZD H7 H7 H 0 1 N N N 1.899 10.078 -11.054 -0.655 0.725 1.390 H7 8ZD 44 8ZD H8 H8 H 0 1 N N N 0.562 9.244 -11.916 0.480 0.879 2.753 H8 8ZD 45 8ZD H9 H9 H 0 1 N N N 3.410 8.107 -11.669 -0.206 3.108 1.891 H9 8ZD 46 8ZD H10 H10 H 0 1 N N N 2.844 9.064 -13.080 1.537 2.832 1.660 H10 8ZD 47 8ZD H11 H11 H 0 1 N N N -0.214 7.028 -10.941 1.994 -0.068 -1.136 H11 8ZD 48 8ZD H12 H12 H 0 1 N N N 0.957 6.286 -9.799 0.242 0.163 -0.916 H12 8ZD 49 8ZD H13 H13 H 0 1 N N N 0.907 5.549 -12.290 2.390 2.298 -0.531 H13 8ZD 50 8ZD H14 H14 H 0 1 N N N 2.476 5.797 -11.452 1.274 2.181 -1.912 H14 8ZD 51 8ZD H16 H16 H 0 1 N N N 3.210 7.568 -14.323 0.310 4.283 -1.500 H16 8ZD 52 8ZD H17 H17 H 0 1 N N N 1.297 6.235 -15.250 1.789 5.810 -0.223 H17 8ZD 53 8ZD H18 H18 H 0 1 N N N 2.895 5.455 -15.508 1.870 4.623 1.102 H18 8ZD 54 8ZD H19 H19 H 0 1 N N N 1.796 4.848 -14.223 2.573 4.234 -0.487 H19 8ZD 55 8ZD H20 H20 H 0 1 N N N 3.648 5.244 -12.388 -0.615 4.748 1.372 H20 8ZD 56 8ZD H21 H21 H 0 1 N N N 4.474 6.839 -12.336 -0.687 5.943 0.054 H21 8ZD 57 8ZD H22 H22 H 0 1 N N N 6.022 6.180 -13.904 -2.128 4.348 -1.248 H22 8ZD 58 8ZD H23 H23 H 0 1 N N N 4.750 5.539 -14.999 -2.131 3.257 0.158 H23 8ZD 59 8ZD H24 H24 H 0 1 N N N 6.257 3.738 -14.221 -4.158 4.685 0.135 H24 8ZD 60 8ZD H25 H25 H 0 1 N N N 5.856 4.142 -12.517 -3.137 5.048 1.547 H25 8ZD 61 8ZD H26 H26 H 0 1 N N N 4.584 3.501 -13.612 -3.134 6.140 0.141 H26 8ZD 62 8ZD H27 H27 H 0 1 N N N -1.760 8.964 -8.727 2.904 -1.452 2.329 H27 8ZD 63 8ZD H28 H28 H 0 1 N N N -1.465 8.461 -10.426 1.870 -2.896 2.213 H28 8ZD 64 8ZD H29 H29 H 0 1 N N N 0.886 11.028 -9.587 2.065 -4.404 0.373 H29 8ZD 65 8ZD H30 H30 H 0 1 N N N 0.799 13.405 -10.368 3.398 -5.207 -1.533 H30 8ZD 66 8ZD H31 H31 H 0 1 N N N -1.251 14.341 -11.218 5.174 -3.790 -2.483 H31 8ZD 67 8ZD H32 H32 H 0 1 N N N -3.303 12.924 -11.322 5.620 -1.567 -1.527 H32 8ZD 68 8ZD H33 H33 H 0 1 N N N -4.165 10.389 -9.867 4.232 -0.319 1.460 H33 8ZD 69 8ZD H34 H34 H 0 1 N N N -5.545 8.924 -10.892 4.263 2.284 0.859 H34 8ZD 70 8ZD H35 H35 H 0 1 N N N -5.184 8.283 -12.531 5.952 1.737 0.987 H35 8ZD 71 8ZD H36 H36 H 0 1 N N N -5.249 6.524 -10.873 6.355 2.435 -1.359 H36 8ZD 72 8ZD H37 H37 H 0 1 N N N -3.606 6.717 -11.572 4.666 2.982 -1.486 H37 8ZD 73 8ZD H38 H38 H 0 1 N N N -3.966 7.358 -9.933 5.787 3.804 -0.374 H38 8ZD 74 # 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 8ZD CAE CAD SING N N 1 8ZD CAB CAA SING N N 2 8ZD CAB CAC SING N N 3 8ZD CAD CAC SING N N 4 8ZD CAD NAF SING N N 5 8ZD NAF CAK SING N N 6 8ZD NAF CAG SING N N 7 8ZD OAV CAU DOUB N N 8 8ZD CAK CAJ SING N N 9 8ZD CAG CAH SING N N 10 8ZD CAU CAW SING N N 11 8ZD CAU NAT SING N N 12 8ZD CAW CAX SING N N 13 8ZD CAJ CAI SING N N 14 8ZD CAR CAQ DOUB Y N 15 8ZD CAR CAS SING Y N 16 8ZD CAQ CAP SING Y N 17 8ZD CAH CAI SING N N 18 8ZD NAT CAS SING N N 19 8ZD CAS CAN DOUB Y N 20 8ZD CAP CAO DOUB Y N 21 8ZD CAI NAL SING N N 22 8ZD CAN CAO SING Y N 23 8ZD CAN CAM SING N N 24 8ZD CAM NAL SING N N 25 8ZD NAL CAY SING N N 26 8ZD CAY OAZ DOUB N N 27 8ZD CAY NBA SING N N 28 8ZD NBA CBB SING N N 29 8ZD CBB CBG DOUB Y N 30 8ZD CBB CBC SING Y N 31 8ZD CBG CBF SING Y N 32 8ZD CBC CBD DOUB Y N 33 8ZD CBF CBH SING N N 34 8ZD CBF CBE DOUB Y N 35 8ZD FBI CBH SING N N 36 8ZD FBJ CBH SING N N 37 8ZD CBD CBE SING Y N 38 8ZD CBH FBK SING N N 39 8ZD CBG H1 SING N N 40 8ZD CBE H2 SING N N 41 8ZD CBD H3 SING N N 42 8ZD CBC H4 SING N N 43 8ZD NBA H5 SING N N 44 8ZD CAI H6 SING N N 45 8ZD CAJ H7 SING N N 46 8ZD CAJ H8 SING N N 47 8ZD CAK H9 SING N N 48 8ZD CAK H10 SING N N 49 8ZD CAH H11 SING N N 50 8ZD CAH H12 SING N N 51 8ZD CAG H13 SING N N 52 8ZD CAG H14 SING N N 53 8ZD CAD H16 SING N N 54 8ZD CAE H17 SING N N 55 8ZD CAE H18 SING N N 56 8ZD CAE H19 SING N N 57 8ZD CAC H20 SING N N 58 8ZD CAC H21 SING N N 59 8ZD CAB H22 SING N N 60 8ZD CAB H23 SING N N 61 8ZD CAA H24 SING N N 62 8ZD CAA H25 SING N N 63 8ZD CAA H26 SING N N 64 8ZD CAM H27 SING N N 65 8ZD CAM H28 SING N N 66 8ZD CAO H29 SING N N 67 8ZD CAP H30 SING N N 68 8ZD CAQ H31 SING N N 69 8ZD CAR H32 SING N N 70 8ZD NAT H33 SING N N 71 8ZD CAW H34 SING N N 72 8ZD CAW H35 SING N N 73 8ZD CAX H36 SING N N 74 8ZD CAX H37 SING N N 75 8ZD CAX H38 SING N N 76 # 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 8ZD SMILES ACDLabs 12.01 "FC(F)(F)c1cccc(c1)NC(=O)N(C2CCN(CC2)C(CCC)C)Cc3ccccc3NC(CC)=O" 8ZD InChI InChI 1.03 "InChI=1S/C28H37F3N4O2/c1-4-9-20(3)34-16-14-24(15-17-34)35(19-21-10-6-7-13-25(21)33-26(36)5-2)27(37)32-23-12-8-11-22(18-23)28(29,30)31/h6-8,10-13,18,20,24H,4-5,9,14-17,19H2,1-3H3,(H,32,37)(H,33,36)/t20-/m1/s1" 8ZD InChIKey InChI 1.03 UHTIDTWXNLTVFU-HXUWFJFHSA-N 8ZD SMILES_CANONICAL CACTVS 3.385 "CCC[C@@H](C)N1CCC(CC1)N(Cc2ccccc2NC(=O)CC)C(=O)Nc3cccc(c3)C(F)(F)F" 8ZD SMILES CACTVS 3.385 "CCC[CH](C)N1CCC(CC1)N(Cc2ccccc2NC(=O)CC)C(=O)Nc3cccc(c3)C(F)(F)F" 8ZD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCC[C@@H](C)N1CCC(CC1)N(Cc2ccccc2NC(=O)CC)C(=O)Nc3cccc(c3)C(F)(F)F" 8ZD SMILES "OpenEye OEToolkits" 2.0.6 "CCCC(C)N1CCC(CC1)N(Cc2ccccc2NC(=O)CC)C(=O)Nc3cccc(c3)C(F)(F)F" # 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 8ZD "SYSTEMATIC NAME" ACDLabs 12.01 "N-{2-[({1-[(2R)-pentan-2-yl]piperidin-4-yl}{[3-(trifluoromethyl)phenyl]carbamoyl}amino)methyl]phenyl}propanamide" 8ZD "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[2-[[[1-[(2~{R})-pentan-2-yl]piperidin-4-yl]-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]propanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 8ZD "Create component" 2017-03-22 RCSB 8ZD "Initial release" 2017-05-24 RCSB #