data_FJC # _chem_comp.id FJC _chem_comp.name "~{N}-[(2~{S})-3-(3-fluorophenyl)-1-oxidanylidene-1-[[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]-1~{H}-indole-2-carboxamide" _chem_comp.type peptide-like _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H25 F N4 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-05-14 _chem_comp.pdbx_modified_date 2020-05-22 _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 464.489 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FJC _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 6M0K _chem_comp.pdbx_subcomponent_list "ICB N0A ELL" _chem_comp.pdbx_processing_site PDBJ # # 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 FJC C02 C10 C 0 1 N N N -11.806 11.065 69.104 1.760 0.041 -0.526 C10 ICB 1 FJC C07 C15 C 0 1 Y N N -9.211 5.938 71.494 7.168 2.715 -0.646 C01 ICB 2 FJC C08 C16 C 0 1 Y N N -9.991 5.316 70.508 6.657 3.426 0.433 C02 ICB 3 FJC C09 C17 C 0 1 Y N N -10.798 6.084 69.663 5.381 3.187 0.890 C03 ICB 4 FJC C10 C1 C 0 1 Y N N -10.821 7.496 69.809 4.592 2.223 0.268 C04 ICB 5 FJC C05 C13 C 0 1 Y N N -10.059 8.103 70.773 5.112 1.503 -0.825 C05 ICB 6 FJC C06 C14 C 0 1 Y N N -9.236 7.320 71.637 6.414 1.766 -1.272 C06 ICB 7 FJC C04 C12 C 0 1 Y N N -10.304 9.503 70.655 4.102 0.605 -1.247 C07 ICB 8 FJC C03 C11 C 0 1 Y N N -11.214 9.678 69.601 3.029 0.778 -0.433 C08 ICB 9 FJC N11 N2 N 0 1 Y N N -11.517 8.480 69.114 3.316 1.764 0.492 N09 ICB 10 FJC O01 O1 O 0 1 N N N -12.534 11.126 68.184 1.610 -0.804 -1.388 O11 ICB 11 FJC N12 N1 N 0 1 N N N -11.434 12.309 69.849 0.763 0.302 0.342 N N0A 12 FJC C13 C2 C 0 1 N N S -11.996 13.609 69.429 -0.501 -0.433 0.249 CA N0A 13 FJC C22 C6 C 0 1 N N N -11.295 14.168 68.205 -1.608 0.394 0.850 C N0A 14 FJC O34 O4 O 0 1 N N N -10.120 14.272 68.159 -1.365 1.490 1.311 O N0A 15 FJC C14 C18 C 0 1 N N N -11.932 14.534 70.630 -0.381 -1.754 1.011 CB N0A 16 FJC C15 C3 C 0 1 Y N N -12.743 13.823 71.716 0.641 -2.632 0.335 CG N0A 17 FJC C21 C5 C 0 1 Y N N -12.111 13.078 72.686 1.969 -2.561 0.711 CD1 N0A 18 FJC C16 C19 C 0 1 Y N N -14.128 13.899 71.689 0.251 -3.504 -0.664 CD2 N0A 19 FJC C19 C21 C 0 1 Y N N -12.862 12.426 73.650 2.908 -3.367 0.090 CAG N0A 20 FJC C18 C20 C 0 1 Y N N -14.245 12.512 73.628 2.515 -4.244 -0.907 CAH N0A 21 FJC C17 C4 C 0 1 Y N N -14.878 13.247 72.653 1.188 -4.305 -1.289 CAI N0A 22 FJC F20 F1 F 0 1 N N N -12.244 11.701 74.622 4.207 -3.298 0.456 FAK N0A 23 FJC O31 O2 O 0 1 N N N -13.479 11.880 63.255 -7.120 -0.731 -1.194 OAD ELL 24 FJC C30 C24 C 0 1 N N N -12.376 11.805 63.628 -6.532 0.318 -1.355 CD2 ELL 25 FJC N29 N4 N 0 1 N N N -11.273 10.871 63.090 -6.942 1.315 -2.158 NAH ELL 26 FJC C28 C9 C 0 1 N N N -10.240 11.114 63.784 -5.999 2.439 -2.136 CAE ELL 27 FJC C27 C23 C 0 1 N N N -10.512 12.579 64.620 -5.131 2.224 -0.877 CD1 ELL 28 FJC C26 C8 C 0 1 N N S -11.694 12.654 64.814 -5.230 0.693 -0.683 CG ELL 29 FJC C25 C22 C 0 1 N N N -12.161 14.254 64.704 -5.276 0.344 0.806 CB ELL 30 FJC C24 C7 C 0 1 N N S -11.599 15.107 65.863 -3.945 0.721 1.460 CA ELL 31 FJC N23 N3 N 0 1 N N N -12.128 14.556 67.088 -2.868 -0.083 0.875 N ELL 32 FJC C32 C25 C 0 1 N N N -11.996 16.549 65.676 -4.021 0.458 2.941 C ELL 33 FJC O33 O3 O 0 1 N N N -11.504 17.154 64.791 -3.255 -0.321 3.456 O ELL 34 FJC H12 H12 H 0 1 N N N -8.589 5.341 72.144 8.171 2.916 -0.992 H1 ICB 35 FJC H13 H13 H 0 1 N N N -9.968 4.242 70.401 7.267 4.174 0.917 H2 ICB 36 FJC H14 H14 H 0 1 N N N -11.400 5.606 68.904 4.993 3.745 1.729 H3 ICB 37 FJC H11 H11 H 0 1 N N N -8.636 7.799 72.397 6.820 1.218 -2.110 H4 ICB 38 FJC H10 H10 H 0 1 N N N -9.870 10.283 71.263 4.172 -0.092 -2.069 H5 ICB 39 FJC H25 H25 H 0 1 N N N -12.151 8.310 68.360 2.716 2.080 1.185 H6 ICB 40 FJC H1 H1 H 0 1 N N N -10.808 12.260 70.627 0.882 0.976 1.030 H1 N0A 41 FJC H2 H2 H 0 1 N N N -13.056 13.462 69.173 -0.727 -0.636 -0.798 H4 N0A 42 FJC H15 H15 H 0 1 N N N -10.891 14.676 70.955 -0.068 -1.555 2.036 H5 N0A 43 FJC H16 H16 H 0 1 N N N -12.378 15.511 70.391 -1.347 -2.259 1.017 H6 N0A 44 FJC H4 H4 H 0 1 N N N -11.034 13.002 72.695 2.274 -1.876 1.488 H7 N0A 45 FJC H17 H17 H 0 1 N N N -14.622 14.468 70.915 -0.787 -3.559 -0.957 H8 N0A 46 FJC H18 H18 H 0 1 N N N -14.828 12.000 74.379 3.247 -4.870 -1.395 H9 N0A 47 FJC H3 H3 H 0 1 N N N -15.956 13.315 72.639 0.882 -4.986 -2.069 H10 N0A 48 FJC H27 H27 H 0 1 N N N -11.356 10.209 62.345 -7.756 1.293 -2.685 H1 ELL 49 FJC H7 H7 H 0 1 N N N -10.070 10.298 64.502 -6.539 3.383 -2.065 H2 ELL 50 FJC H8 H8 H 0 1 N N N -9.363 11.214 63.128 -5.377 2.428 -3.031 H3 ELL 51 FJC H21 H21 H 0 1 N N N -10.173 13.431 64.012 -5.548 2.754 -0.020 H4 ELL 52 FJC H22 H22 H 0 1 N N N -9.971 12.574 65.578 -4.100 2.529 -1.057 H5 ELL 53 FJC H6 H6 H 0 1 N N N -12.044 12.261 65.780 -4.390 0.193 -1.166 H6 ELL 54 FJC H19 H19 H 0 1 N N N -13.260 14.305 64.727 -5.448 -0.726 0.923 H7 ELL 55 FJC H20 H20 H 0 1 N N N -11.795 14.665 63.752 -6.085 0.896 1.284 H8 ELL 56 FJC H5 H5 H 0 1 N N N -10.502 15.030 65.858 -3.743 1.778 1.288 H9 ELL 57 FJC H26 H26 H 0 1 N N N -13.118 14.437 67.168 -3.063 -0.959 0.507 H11 ELL 58 FJC H24 H24 H 0 1 N N N -12.712 17.016 66.335 -4.760 0.966 3.543 H13 ELL 59 # # 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 FJC C10 C05 DOUB Y N 1 FJC C10 C09 SING Y N 2 FJC C10 N11 SING Y N 3 FJC N12 C13 SING N N 4 FJC N12 C02 SING N N 5 FJC C13 C22 SING N N 6 FJC C13 C14 SING N N 7 FJC C15 C21 DOUB Y N 8 FJC C15 C14 SING N N 9 FJC C15 C16 SING Y N 10 FJC C17 C16 DOUB Y N 11 FJC C17 C18 SING Y N 12 FJC C21 C19 SING Y N 13 FJC C22 N23 SING N N 14 FJC C22 O34 DOUB N N 15 FJC C24 C25 SING N N 16 FJC C24 C32 SING N N 17 FJC C24 N23 SING N N 18 FJC C26 C25 SING N N 19 FJC C26 C27 SING N N 20 FJC C26 C30 SING N N 21 FJC C28 N29 SING N N 22 FJC C02 C03 SING N N 23 FJC C02 O01 DOUB N N 24 FJC C03 C04 DOUB Y N 25 FJC C03 N11 SING Y N 26 FJC C04 C05 SING Y N 27 FJC C05 C06 SING Y N 28 FJC C06 C07 DOUB Y N 29 FJC C07 C08 SING Y N 30 FJC C08 C09 DOUB Y N 31 FJC C18 C19 DOUB Y N 32 FJC C19 F20 SING N N 33 FJC C30 N29 SING N N 34 FJC C30 O31 DOUB N N 35 FJC C32 O33 DOUB N N 36 FJC N12 H1 SING N N 37 FJC C13 H2 SING N N 38 FJC C17 H3 SING N N 39 FJC C21 H4 SING N N 40 FJC C24 H5 SING N N 41 FJC C26 H6 SING N N 42 FJC C28 H7 SING N N 43 FJC C28 H8 SING N N 44 FJC C04 H10 SING N N 45 FJC C06 H11 SING N N 46 FJC C07 H12 SING N N 47 FJC C08 H13 SING N N 48 FJC C09 H14 SING N N 49 FJC C14 H15 SING N N 50 FJC C14 H16 SING N N 51 FJC C16 H17 SING N N 52 FJC C18 H18 SING N N 53 FJC C25 H19 SING N N 54 FJC C25 H20 SING N N 55 FJC C27 H21 SING N N 56 FJC C27 H22 SING N N 57 FJC C32 H24 SING N N 58 FJC N11 H25 SING N N 59 FJC N23 H26 SING N N 60 FJC N29 H27 SING N N 61 FJC C28 C27 SING N N 62 # # 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 FJC InChI InChI 1.03 "InChI=1S/C25H25FN4O4/c26-18-6-3-4-15(10-18)11-21(24(33)28-19(14-31)12-17-8-9-27-23(17)32)30-25(34)22-13-16-5-1-2-7-20(16)29-22/h1-7,10,13-14,17,19,21,29H,8-9,11-12H2,(H,27,32)(H,28,33)(H,30,34)/t17-,19-,21-/m0/s1" FJC InChIKey InChI 1.03 HCRBVFBQANEDDM-CUWPLCDZSA-N FJC SMILES_CANONICAL CACTVS 3.385 "Fc1cccc(C[C@H](NC(=O)c2[nH]c3ccccc3c2)C(=O)N[C@@H](C[C@@H]4CCNC4=O)C=O)c1" FJC SMILES CACTVS 3.385 "Fc1cccc(C[CH](NC(=O)c2[nH]c3ccccc3c2)C(=O)N[CH](C[CH]4CCNC4=O)C=O)c1" FJC SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)cc([nH]2)C(=O)N[C@@H](Cc3cccc(c3)F)C(=O)N[C@@H](C[C@@H]4CCNC4=O)C=O" FJC SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)cc([nH]2)C(=O)NC(Cc3cccc(c3)F)C(=O)NC(CC4CCNC4=O)C=O" # _pdbx_chem_comp_identifier.comp_id FJC _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "~{N}-[(2~{S})-3-(3-fluorophenyl)-1-oxidanylidene-1-[[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]-1~{H}-indole-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 FJC "Create component" 2020-05-14 PDBJ FJC "Initial release" 2020-05-27 RCSB ##