data_FHR # _chem_comp.id FHR _chem_comp.name "~{N}-[(2~{S})-3-cyclohexyl-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 H32 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 452.546 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FHR _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 6LZE _chem_comp.pdbx_subcomponent_list "ICB ALC 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 FHR C02 C9 C 0 1 N N N -11.083 11.760 69.359 -2.304 -0.565 0.562 C10 ICB 1 FHR C07 C14 C 0 1 Y N N -8.832 6.553 71.734 -8.245 0.491 0.567 C01 ICB 2 FHR C08 C15 C 0 1 Y N N -9.753 5.982 70.856 -7.985 1.023 -0.690 C02 ICB 3 FHR C09 C16 C 0 1 Y N N -10.534 6.792 70.055 -6.706 1.029 -1.198 C03 ICB 4 FHR C10 C1 C 0 1 Y N N -10.397 8.199 70.137 -5.660 0.497 -0.448 C04 ICB 5 FHR C05 C12 C 0 1 Y N N -9.498 8.761 71.002 -5.926 -0.041 0.826 C05 ICB 6 FHR C06 C13 C 0 1 Y N N -8.698 7.933 71.817 -7.236 -0.031 1.323 C06 ICB 7 FHR C04 C11 C 0 1 Y N N -9.606 10.173 70.839 -4.692 -0.501 1.346 C07 ICB 8 FHR C03 C10 C 0 1 Y N N -10.566 10.386 69.864 -3.732 -0.246 0.419 C08 ICB 9 FHR N11 N2 N 0 1 Y N N -11.041 9.206 69.469 -4.312 0.357 -0.680 N09 ICB 10 FHR O01 O1 O 0 1 N N N -11.835 11.822 68.463 -1.899 -1.103 1.575 O11 ICB 11 FHR N12 N1 N 0 1 N N N -10.663 12.984 70.078 -1.444 -0.267 -0.433 N ALC 12 FHR C13 C2 C 0 1 N N S -11.193 14.229 69.646 -0.008 -0.493 -0.252 CA ALC 13 FHR C21 C6 C 0 1 N N N -10.659 14.644 68.282 0.765 0.494 -1.088 C ALC 14 FHR O33 O4 O 0 1 N N N -9.542 14.434 67.963 0.200 1.133 -1.950 O ALC 15 FHR C14 C17 C 0 1 N N N -10.832 15.342 70.669 0.343 -1.917 -0.690 CB ALC 16 FHR C15 C3 C 0 1 N N N -11.319 14.999 72.140 1.813 -2.200 -0.375 CG ALC 17 FHR C20 C5 C 0 1 N N N -12.843 14.829 72.155 2.209 -3.555 -0.964 CD2 ALC 18 FHR C19 C20 C 0 1 N N N -13.343 14.569 73.579 3.680 -3.838 -0.649 CE2 ALC 19 FHR C18 C19 C 0 1 N N N -12.912 15.681 74.533 3.881 -3.862 0.868 CZ ALC 20 FHR C17 C4 C 0 1 N N N -11.397 15.926 74.493 3.484 -2.506 1.456 CE1 ALC 21 FHR C16 C18 C 0 1 N N N -10.897 16.145 73.063 2.014 -2.224 1.141 CD1 ALC 22 FHR O30 O2 O 0 1 N N N -13.070 12.652 63.713 1.884 1.314 1.339 OAD ELL 23 FHR C29 C24 C 0 1 N N N -11.921 12.621 63.940 3.003 1.771 1.433 CD2 ELL 24 FHR N28 N4 N 0 1 N N N -10.857 11.742 63.249 3.892 1.440 2.385 NAH ELL 25 FHR C27 C23 C 0 1 N N N -9.751 12.032 63.808 5.156 2.165 2.210 CAE ELL 26 FHR C26 C8 C 0 1 N N N -9.979 13.493 64.667 4.828 3.342 1.264 CD1 ELL 27 FHR C25 C22 C 0 1 N N S -11.129 13.497 65.033 3.604 2.793 0.493 CG ELL 28 FHR C24 C7 C 0 1 N N N -11.760 15.009 64.979 4.047 2.126 -0.811 CB ELL 29 FHR C23 C21 C 0 1 N N S -11.179 15.857 66.125 2.814 1.703 -1.613 CA ELL 30 FHR N22 N3 N 0 1 N N N -11.603 15.362 67.449 2.085 0.668 -0.877 N ELL 31 FHR C31 C25 C 0 1 N N N -11.479 17.337 65.911 3.247 1.159 -2.950 C ELL 32 FHR O32 O3 O 0 1 N N N -10.988 17.874 64.978 2.974 0.023 -3.256 O ELL 33 FHR H15 H15 H 0 1 N N N -8.218 5.917 72.354 -9.254 0.495 0.951 H1 ICB 34 FHR H16 H16 H 0 1 N N N -9.855 4.908 70.803 -8.795 1.435 -1.274 H2 ICB 35 FHR H17 H17 H 0 1 N N N -11.245 6.355 69.370 -6.514 1.444 -2.177 H3 ICB 36 FHR H14 H14 H 0 1 N N N -7.986 8.369 72.501 -7.448 -0.442 2.299 H4 ICB 37 FHR H13 H13 H 0 1 N N N -9.048 10.929 71.372 -4.541 -0.970 2.307 H5 ICB 38 FHR H32 H32 H 0 1 N N N -11.760 9.075 68.787 -3.845 0.641 -1.481 H6 ICB 39 FHR H1 H1 H 0 1 N N N -10.024 12.936 70.846 -1.776 0.097 -1.268 H ALC 40 FHR H2 H2 H 0 1 N N N -12.289 14.166 69.585 0.251 -0.362 0.798 HA ALC 41 FHR H18 H18 H 0 1 N N N -9.739 15.470 70.680 -0.287 -2.628 -0.155 HB2 ALC 42 FHR H19 H19 H 0 1 N N N -11.308 16.281 70.350 0.175 -2.019 -1.763 HB3 ALC 43 FHR H3 H3 H 0 1 N N N -10.839 14.064 72.466 2.435 -1.418 -0.812 HG ALC 44 FHR H7 H7 H 0 1 N N N -13.118 13.978 71.514 1.587 -4.337 -0.527 HD23 ALC 45 FHR H6 H6 H 0 1 N N N -13.313 15.746 71.769 2.066 -3.538 -2.044 HD22 ALC 46 FHR H25 H25 H 0 1 N N N -12.931 13.613 73.934 3.962 -4.803 -1.068 HE23 ALC 47 FHR H24 H24 H 0 1 N N N -14.442 14.513 73.568 4.301 -3.056 -1.085 HE22 ALC 48 FHR H23 H23 H 0 1 N N N -13.428 16.610 74.250 3.259 -4.643 1.304 HZ3 ALC 49 FHR H22 H22 H 0 1 N N N -13.198 15.400 75.557 4.928 -4.063 1.092 HZ2 ALC 50 FHR H5 H5 H 0 1 N N N -11.164 16.818 75.093 3.628 -2.524 2.537 HE13 ALC 51 FHR H4 H4 H 0 1 N N N -10.883 15.052 74.921 4.106 -1.725 1.020 HE12 ALC 52 FHR H20 H20 H 0 1 N N N -9.799 16.209 73.074 1.732 -1.258 1.561 HD12 ALC 53 FHR H21 H21 H 0 1 N N N -11.316 17.087 72.678 1.392 -3.005 1.578 HD13 ALC 54 FHR H34 H34 H 0 1 N N N -11.006 11.081 62.514 3.721 0.804 3.097 H1 ELL 55 FHR H28 H28 H 0 1 N N N -9.459 11.230 64.502 5.512 2.540 3.169 H2 ELL 56 FHR H29 H29 H 0 1 N N N -8.968 12.162 63.047 5.905 1.515 1.758 H3 ELL 57 FHR H10 H10 H 0 1 N N N -9.786 14.354 64.011 4.565 4.239 1.825 H4 ELL 58 FHR H11 H11 H 0 1 N N N -9.304 13.534 65.534 5.660 3.538 0.587 H5 ELL 59 FHR H27 H27 H 0 1 N N N -11.313 13.075 66.032 2.890 3.592 0.290 H6 ELL 60 FHR H9 H9 H 0 1 N N N -11.508 15.476 64.015 4.637 2.831 -1.397 H7 ELL 61 FHR H8 H8 H 0 1 N N N -12.853 14.952 65.084 4.651 1.248 -0.583 H8 ELL 62 FHR H26 H26 H 0 1 N N N -10.086 15.747 66.071 2.166 2.566 -1.764 H9 ELL 63 FHR H33 H33 H 0 1 N N N -12.537 15.521 67.770 2.552 0.107 -0.237 H11 ELL 64 FHR H31 H31 H 0 1 N N N -12.120 17.879 66.591 3.801 1.784 -3.634 H13 ELL 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 FHR C10 C05 DOUB Y N 1 FHR C10 C09 SING Y N 2 FHR C10 N11 SING Y N 3 FHR N12 C13 SING N N 4 FHR N12 C02 SING N N 5 FHR C13 C21 SING N N 6 FHR C13 C14 SING N N 7 FHR C15 C20 SING N N 8 FHR C15 C14 SING N N 9 FHR C15 C16 SING N N 10 FHR C17 C16 SING N N 11 FHR C17 C18 SING N N 12 FHR C20 C19 SING N N 13 FHR C21 N22 SING N N 14 FHR C21 O33 DOUB N N 15 FHR C24 C23 SING N N 16 FHR C24 C25 SING N N 17 FHR C26 C25 SING N N 18 FHR C02 C03 SING N N 19 FHR C02 O01 DOUB N N 20 FHR C03 C04 DOUB Y N 21 FHR C03 N11 SING Y N 22 FHR C04 C05 SING Y N 23 FHR C05 C06 SING Y N 24 FHR C06 C07 DOUB Y N 25 FHR C07 C08 SING Y N 26 FHR C08 C09 DOUB Y N 27 FHR C18 C19 SING N N 28 FHR C23 C31 SING N N 29 FHR C23 N22 SING N N 30 FHR C25 C29 SING N N 31 FHR C27 N28 SING N N 32 FHR C29 N28 SING N N 33 FHR C29 O30 DOUB N N 34 FHR C31 O32 DOUB N N 35 FHR N12 H1 SING N N 36 FHR C13 H2 SING N N 37 FHR C15 H3 SING N N 38 FHR C17 H4 SING N N 39 FHR C17 H5 SING N N 40 FHR C20 H6 SING N N 41 FHR C20 H7 SING N N 42 FHR C24 H8 SING N N 43 FHR C24 H9 SING N N 44 FHR C26 H10 SING N N 45 FHR C26 H11 SING N N 46 FHR C04 H13 SING N N 47 FHR C06 H14 SING N N 48 FHR C07 H15 SING N N 49 FHR C08 H16 SING N N 50 FHR C09 H17 SING N N 51 FHR C14 H18 SING N N 52 FHR C14 H19 SING N N 53 FHR C16 H20 SING N N 54 FHR C16 H21 SING N N 55 FHR C18 H22 SING N N 56 FHR C18 H23 SING N N 57 FHR C19 H24 SING N N 58 FHR C19 H25 SING N N 59 FHR C23 H26 SING N N 60 FHR C25 H27 SING N N 61 FHR C27 H28 SING N N 62 FHR C27 H29 SING N N 63 FHR C31 H31 SING N N 64 FHR N11 H32 SING N N 65 FHR N22 H33 SING N N 66 FHR N28 H34 SING N N 67 FHR C26 C27 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 FHR InChI InChI 1.03 "InChI=1S/C25H32N4O4/c30-15-19(13-18-10-11-26-23(18)31)27-24(32)21(12-16-6-2-1-3-7-16)29-25(33)22-14-17-8-4-5-9-20(17)28-22/h4-5,8-9,14-16,18-19,21,28H,1-3,6-7,10-13H2,(H,26,31)(H,27,32)(H,29,33)/t18-,19-,21-/m0/s1" FHR InChIKey InChI 1.03 HPKJGHVHQWJOOT-ZJOUEHCJSA-N FHR SMILES_CANONICAL CACTVS 3.385 "O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC2CCCCC2)NC(=O)c3[nH]c4ccccc4c3" FHR SMILES CACTVS 3.385 "O=C[CH](C[CH]1CCNC1=O)NC(=O)[CH](CC2CCCCC2)NC(=O)c3[nH]c4ccccc4c3" FHR SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)cc([nH]2)C(=O)N[C@@H](CC3CCCCC3)C(=O)N[C@@H](C[C@@H]4CCNC4=O)C=O" FHR SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)cc([nH]2)C(=O)NC(CC3CCCCC3)C(=O)NC(CC4CCNC4=O)C=O" # _pdbx_chem_comp_identifier.comp_id FHR _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-cyclohexyl-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 FHR "Create component" 2020-05-14 PDBJ FHR "Initial release" 2020-05-27 RCSB ##