data_5LJ # _chem_comp.id 5LJ _chem_comp.name "(phenylmethyl) ~{N}-[(12~{S},15~{S},18~{S})-15-(cyclohexylmethyl)-12-(hydroxymethyl)-9,14,17-tris(oxidanylidene)-1,8,13,16,21,22-hexazabicyclo[18.2.1]tricosa-20(23),21-dien-18-yl]carbamate" _chem_comp.type peptide-like _chem_comp.pdbx_type ATOMP _chem_comp.formula "C33 H49 N7 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-10-19 _chem_comp.pdbx_modified_date 2016-04-29 _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 639.785 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ? _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 5E0J _chem_comp.pdbx_subcomponent_list "PHQ 5LF ALC GAU" _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 5LJ C32 C25 C 0 1 N N N 59.668 -53.636 23.984 2.581 1.503 0.514 C1 PHQ 1 5LJ O41 O4 O 0 1 N N N 60.142 -54.627 24.432 1.774 1.331 1.406 O1 PHQ 2 5LJ O33 O3 O 0 1 N N N 59.271 -52.534 24.776 3.899 1.486 0.787 O2 PHQ 3 5LJ C34 C26 C 0 1 N N N 59.402 -52.663 26.182 4.283 1.259 2.169 C2 PHQ 4 5LJ C35 C27 C 0 1 Y N N 60.129 -51.404 26.729 5.786 1.274 2.282 C3 PHQ 5 5LJ C36 C28 C 0 1 Y N N 61.394 -51.534 27.348 6.448 2.461 2.536 C4 PHQ 6 5LJ C37 C29 C 0 1 Y N N 62.051 -50.404 27.849 7.826 2.476 2.639 C5 PHQ 7 5LJ C38 C30 C 0 1 Y N N 61.443 -49.122 27.739 8.543 1.303 2.489 C6 PHQ 8 5LJ C39 C31 C 0 1 Y N N 60.178 -48.990 27.125 7.881 0.116 2.236 C7 PHQ 9 5LJ C40 C32 C 0 1 Y N N 59.522 -50.120 26.623 6.502 0.101 2.137 C8 PHQ 10 5LJ N19 N3 N 0 1 N N N 57.287 -50.232 15.696 -6.796 -0.742 1.464 N19 5LF 11 5LJ C20 C15 C 0 1 N N N 56.224 -49.237 15.414 -6.130 0.485 1.897 C20 5LF 12 5LJ C21 C16 C 0 1 N N N 55.167 -49.310 16.625 -6.067 1.477 0.734 C21 5LF 13 5LJ C22 C17 C 0 1 N N N 54.461 -50.666 16.668 -5.817 2.885 1.276 C22 5LF 14 5LJ C23 C18 C 0 1 N N N 53.927 -51.026 18.144 -5.383 3.805 0.134 C23 5LF 15 5LJ C24 C19 C 0 1 N N N 55.025 -51.632 18.981 -3.925 4.229 0.341 C24 5LF 16 5LJ C25 C20 C 0 1 N N N 55.429 -52.994 18.437 -3.512 5.173 -0.789 C25 5LF 17 5LJ N26 N4 N 0 1 Y N N 56.226 -53.692 19.437 -2.215 4.782 -1.343 N26 5LF 18 5LJ C27 C21 C 0 1 Y N N 57.510 -54.174 19.354 -1.696 3.538 -1.404 C27 5LF 19 5LJ C28 C22 C 0 1 Y N N 57.902 -54.799 20.588 -0.489 3.655 -2.006 C28 5LF 20 5LJ C29 C23 C 0 1 N N N 59.248 -55.495 21.003 0.478 2.540 -2.313 C29 5LF 21 5LJ C30 C24 C 0 1 N N S 60.185 -54.476 21.632 0.723 1.715 -1.048 C30 5LF 22 5LJ N31 N5 N 0 1 N N N 59.481 -53.534 22.516 2.157 1.703 -0.750 N31 5LF 23 5LJ C42 C33 C 0 1 N N N 60.867 -53.673 20.552 0.237 0.303 -1.260 C42 5LF 24 5LJ O43 O5 O 0 1 N N N 60.584 -52.559 20.211 -0.558 0.046 -2.140 O43 5LF 25 5LJ N44 N6 N 0 1 Y N N 56.802 -54.642 21.342 -0.326 4.955 -2.276 N44 5LF 26 5LJ N45 N7 N 0 1 Y N N 55.845 -54.001 20.666 -1.363 5.598 -1.870 N45 5LF 27 5LJ N14 N2 N 0 1 N N N 61.949 -54.400 19.924 0.702 -0.680 -0.439 N ALC 28 5LJ C06 C4 C 0 1 N N S 62.722 -53.720 18.893 0.225 -2.053 -0.704 CA ALC 29 5LJ C05 C3 C 0 1 N N N 61.917 -53.435 17.693 -0.921 -2.355 0.228 C ALC 30 5LJ O15 O2 O 0 1 N N N 61.072 -54.090 17.270 -1.167 -1.612 1.155 O ALC 31 5LJ C07 C5 C 0 1 N N N 63.904 -54.608 18.439 1.363 -3.043 -0.455 CB ALC 32 5LJ C08 C6 C 0 1 N N N 64.983 -54.862 19.561 2.482 -2.800 -1.470 CG ALC 33 5LJ C09 C7 C 0 1 N N N 65.522 -53.560 20.111 1.971 -3.116 -2.878 CD2 ALC 34 5LJ C10 C8 C 0 1 N N N 66.694 -53.797 21.071 3.089 -2.872 -3.893 CE2 ALC 35 5LJ C11 C9 C 0 1 N N N 67.823 -54.605 20.413 4.279 -3.777 -3.567 CZ ALC 36 5LJ C12 C10 C 0 1 N N N 67.282 -55.922 19.902 4.790 -3.462 -2.160 CE1 ALC 37 5LJ C13 C11 C 0 1 N N N 66.114 -55.705 18.935 3.672 -3.705 -1.145 CD1 ALC 38 5LJ N04 N1 N 0 1 N N N 62.341 -52.191 17.039 -1.679 -3.472 0.013 N GAU 39 5LJ C03 C2 C 0 1 N N S 61.751 -51.740 15.781 -2.839 -3.637 0.922 CA GAU 40 5LJ C16 C12 C 0 1 N N N 60.889 -50.521 15.988 -4.022 -2.866 0.331 CB GAU 41 5LJ C17 C13 C 0 1 N N N 59.524 -50.930 16.553 -4.614 -1.935 1.393 CG GAU 42 5LJ C18 C14 C 0 1 N N N 58.531 -49.833 16.280 -6.110 -1.874 1.232 CD GAU 43 5LJ O46 O6 O 0 1 N N N 58.752 -48.686 16.519 -6.715 -2.871 0.887 OE1 GAU 44 5LJ C02 C1 C 0 1 N N N 62.937 -51.463 14.870 -3.195 -5.121 1.035 C GAU 45 5LJ O01 O1 O 0 1 N N N 63.697 -52.499 14.540 -2.135 -5.817 1.693 OXT GAU 46 5LJ H43 H43 H 0 1 N N N 58.406 -52.745 26.641 3.864 2.045 2.797 H21 PHQ 47 5LJ H44 H44 H 0 1 N N N 59.990 -53.562 26.419 3.904 0.291 2.497 H22 PHQ 48 5LJ H45 H45 H 0 1 N N N 61.854 -52.507 27.434 5.888 3.377 2.653 H41 PHQ 49 5LJ H46 H46 H 0 1 N N N 63.018 -50.505 28.319 8.343 3.403 2.837 H51 PHQ 50 5LJ H47 H47 H 0 1 N N N 61.949 -48.250 28.125 9.620 1.314 2.569 H61 PHQ 51 5LJ H48 H48 H 0 1 N N N 59.717 -48.017 27.043 8.441 -0.800 2.119 H71 PHQ 52 5LJ H49 H49 H 0 1 N N N 58.554 -50.018 26.155 5.985 -0.827 1.943 H81 PHQ 53 5LJ H25 H25 H 0 1 N N N 57.132 -51.195 15.475 -7.763 -0.739 1.339 H25 5LF 54 5LJ H26 H26 H 0 1 N N N 56.659 -48.228 15.354 -6.700 0.933 2.715 H26 5LF 55 5LJ H27 H27 H 0 1 N N N 55.725 -49.478 14.464 -5.124 0.266 2.248 H27 5LF 56 5LJ H28 H28 H 0 1 N N N 55.699 -49.153 17.575 -5.258 1.197 0.060 H28 5LF 57 5LJ H29 H29 H 0 1 N N N 54.415 -48.519 16.492 -7.013 1.459 0.192 H29 5LF 58 5LJ H30 H30 H 0 1 N N N 53.605 -50.642 15.977 -6.736 3.270 1.721 H30 5LF 59 5LJ H31 H31 H 0 1 N N N 55.169 -51.445 16.348 -5.035 2.850 2.033 H31 5LF 60 5LJ H32 H32 H 0 1 N N N 53.568 -50.107 18.631 -5.475 3.277 -0.814 H32 5LF 61 5LJ H33 H33 H 0 1 N N N 53.098 -51.745 18.062 -6.018 4.690 0.119 H33 5LF 62 5LJ H34 H34 H 0 1 N N N 55.899 -50.964 18.967 -3.834 4.747 1.298 H34 5LF 63 5LJ H35 H35 H 0 1 N N N 54.668 -51.748 20.015 -3.287 3.348 0.345 H35 5LF 64 5LJ H36 H36 H 0 1 N N N 54.527 -53.582 18.210 -4.265 5.142 -1.578 H36 5LF 65 5LJ H37 H37 H 0 1 N N N 56.022 -52.863 17.520 -3.446 6.191 -0.401 H37 5LF 66 5LJ H38 H38 H 0 1 N N N 58.140 -54.094 18.480 -2.150 2.625 -1.046 H38 5LF 67 5LJ H39 H39 H 0 1 N N N 59.037 -56.294 21.729 0.069 1.906 -3.098 H39 5LF 68 5LJ H40 H40 H 0 1 N N N 59.725 -55.927 20.111 1.425 2.966 -2.653 H40 5LF 69 5LJ H41 H41 H 0 1 N N N 60.951 -55.013 22.211 0.184 2.162 -0.213 H41 5LF 70 5LJ H42 H42 H 0 1 N N N 58.882 -52.832 22.131 2.802 1.840 -1.462 H42 5LF 71 5LJ H20 H20 H 0 1 N N N 62.160 -55.341 20.190 1.316 -0.494 0.289 H ALC 72 5LJ H6 H6 H 0 1 N N N 63.127 -52.779 19.294 -0.112 -2.135 -1.736 HA ALC 73 5LJ H7 H7 H 0 1 N N N 63.503 -55.581 18.118 1.752 -2.904 0.554 HB2 ALC 74 5LJ H8 H8 H 0 1 N N N 64.399 -54.117 17.588 0.989 -4.061 -0.563 HB3 ALC 75 5LJ H9 H9 H 0 1 N N N 64.515 -55.437 20.374 2.795 -1.757 -1.423 HG ALC 76 5LJ H11 H11 H 0 1 N N N 64.717 -53.040 20.651 1.658 -4.159 -2.925 HD23 ALC 77 5LJ H10 H10 H 0 1 N N N 65.866 -52.934 19.275 1.123 -2.471 -3.109 HD22 ALC 78 5LJ H13 H13 H 0 1 N N N 66.328 -54.349 21.949 2.725 -3.097 -4.895 HE23 ALC 79 5LJ H12 H12 H 0 1 N N N 67.094 -52.823 21.390 3.403 -1.829 -3.845 HE22 ALC 80 5LJ H15 H15 H 0 1 N N N 68.613 -54.798 21.154 3.966 -4.820 -3.615 HZ3 ALC 81 5LJ H14 H14 H 0 1 N N N 68.240 -54.031 19.572 5.076 -3.604 -4.291 HZ2 ALC 82 5LJ H17 H17 H 0 1 N N N 66.934 -56.522 20.756 5.638 -4.107 -1.928 HE13 ALC 83 5LJ H16 H16 H 0 1 N N N 68.086 -56.461 19.378 5.103 -2.419 -2.113 HE12 ALC 84 5LJ H18 H18 H 0 1 N N N 65.706 -56.685 18.647 4.036 -3.480 -0.142 HD12 ALC 85 5LJ H19 H19 H 0 1 N N N 66.488 -55.186 18.040 3.359 -4.748 -1.192 HD13 ALC 86 5LJ H5 H5 H 0 1 N N N 63.054 -51.636 17.467 -1.478 -4.113 -0.688 H GAU 87 5LJ H4 H4 H 0 1 N N N 61.142 -52.545 15.344 -2.595 -3.243 1.908 HA GAU 88 5LJ H21 H21 H 0 1 N N N 61.386 -49.840 16.695 -3.680 -2.273 -0.518 HB2 GAU 89 5LJ H22 H22 H 0 1 N N N 60.745 -50.009 15.025 -4.782 -3.571 -0.004 HB3 GAU 90 5LJ H23 H23 H 0 1 N N N 59.189 -51.859 16.070 -4.371 -2.314 2.385 HG2 GAU 91 5LJ H24 H24 H 0 1 N N N 59.607 -51.090 17.638 -4.187 -0.940 1.270 HG3 GAU 92 5LJ H2 H2 H 0 1 N N N 63.580 -50.728 15.376 -4.114 -5.231 1.611 HO1 GAU 93 5LJ H3 H3 H 0 1 N N N 62.546 -51.028 13.938 -3.339 -5.537 0.038 HO2 GAU 94 5LJ H1 H1 H 0 1 N N N 64.401 -52.208 13.973 -2.293 -6.765 1.800 HXT GAU 95 # 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 5LJ O01 C02 SING N N 1 5LJ C02 C03 SING N N 2 5LJ C03 C16 SING N N 3 5LJ C03 N04 SING N N 4 5LJ N04 C05 SING N N 5 5LJ C05 O15 DOUB N N 6 5LJ C05 C06 SING N N 7 5LJ C06 C07 SING N N 8 5LJ C06 N14 SING N N 9 5LJ C07 C08 SING N N 10 5LJ C08 C13 SING N N 11 5LJ C08 C09 SING N N 12 5LJ C09 C10 SING N N 13 5LJ C10 C11 SING N N 14 5LJ C11 C12 SING N N 15 5LJ C12 C13 SING N N 16 5LJ N14 C42 SING N N 17 5LJ C16 C17 SING N N 18 5LJ C17 C18 SING N N 19 5LJ C18 N19 SING N N 20 5LJ C18 O46 DOUB N N 21 5LJ N19 C20 SING N N 22 5LJ C20 C21 SING N N 23 5LJ C21 C22 SING N N 24 5LJ C22 C23 SING N N 25 5LJ C23 C24 SING N N 26 5LJ C24 C25 SING N N 27 5LJ C25 N26 SING N N 28 5LJ N26 C27 SING Y N 29 5LJ N26 N45 SING Y N 30 5LJ C27 C28 DOUB Y N 31 5LJ C28 N44 SING Y N 32 5LJ C28 C29 SING N N 33 5LJ C29 C30 SING N N 34 5LJ C30 C42 SING N N 35 5LJ C30 N31 SING N N 36 5LJ N31 C32 SING N N 37 5LJ C32 O41 DOUB N N 38 5LJ C32 O33 SING N N 39 5LJ O33 C34 SING N N 40 5LJ C34 C35 SING N N 41 5LJ C35 C36 DOUB Y N 42 5LJ C35 C40 SING Y N 43 5LJ C36 C37 SING Y N 44 5LJ C37 C38 DOUB Y N 45 5LJ C38 C39 SING Y N 46 5LJ C39 C40 DOUB Y N 47 5LJ C42 O43 DOUB N N 48 5LJ N44 N45 DOUB Y N 49 5LJ O01 H1 SING N N 50 5LJ C02 H2 SING N N 51 5LJ C02 H3 SING N N 52 5LJ C03 H4 SING N N 53 5LJ N04 H5 SING N N 54 5LJ C06 H6 SING N N 55 5LJ C07 H7 SING N N 56 5LJ C07 H8 SING N N 57 5LJ C08 H9 SING N N 58 5LJ C09 H10 SING N N 59 5LJ C09 H11 SING N N 60 5LJ C10 H12 SING N N 61 5LJ C10 H13 SING N N 62 5LJ C11 H14 SING N N 63 5LJ C11 H15 SING N N 64 5LJ C12 H16 SING N N 65 5LJ C12 H17 SING N N 66 5LJ C13 H18 SING N N 67 5LJ C13 H19 SING N N 68 5LJ N14 H20 SING N N 69 5LJ C16 H21 SING N N 70 5LJ C16 H22 SING N N 71 5LJ C17 H23 SING N N 72 5LJ C17 H24 SING N N 73 5LJ N19 H25 SING N N 74 5LJ C20 H26 SING N N 75 5LJ C20 H27 SING N N 76 5LJ C21 H28 SING N N 77 5LJ C21 H29 SING N N 78 5LJ C22 H30 SING N N 79 5LJ C22 H31 SING N N 80 5LJ C23 H32 SING N N 81 5LJ C23 H33 SING N N 82 5LJ C24 H34 SING N N 83 5LJ C24 H35 SING N N 84 5LJ C25 H36 SING N N 85 5LJ C25 H37 SING N N 86 5LJ C27 H38 SING N N 87 5LJ C29 H39 SING N N 88 5LJ C29 H40 SING N N 89 5LJ C30 H41 SING N N 90 5LJ N31 H42 SING N N 91 5LJ C34 H43 SING N N 92 5LJ C34 H44 SING N N 93 5LJ C36 H45 SING N N 94 5LJ C37 H46 SING N N 95 5LJ C38 H47 SING N N 96 5LJ C39 H48 SING N N 97 5LJ C40 H49 SING N N 98 # 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 5LJ InChI InChI 1.03 ;InChI=1S/C33H49N7O6/c41-22-26-15-16-30(42)34-17-9-1-2-10-18-40-21-27(38-39-40)20-29(37-33(45)46-23-25-13-7-4-8-14-25)32(44)36-28(31(43)35-26)19-24-11-5-3-6-12-24/h4,7-8,13-14,21,24,26,28-29,41H,1-3,5-6,9-12,15-20,22-23H2,(H,34,42)(H,35,43)(H,36,44)(H,37,45)/t26-,28-,29-/m0/s1 ; 5LJ InChIKey InChI 1.03 ITOVOSDUKDWVAY-ZXRKZBAXSA-N 5LJ SMILES_CANONICAL CACTVS 3.385 "OC[C@@H]1CCC(=O)NCCCCCCn2cc(C[C@H](NC(=O)OCc3ccccc3)C(=O)N[C@@H](CC4CCCCC4)C(=O)N1)nn2" 5LJ SMILES CACTVS 3.385 "OC[CH]1CCC(=O)NCCCCCCn2cc(C[CH](NC(=O)OCc3ccccc3)C(=O)N[CH](CC4CCCCC4)C(=O)N1)nn2" 5LJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1ccc(cc1)COC(=O)N[C@H]2Cc3cn(nn3)CCCCCCNC(=O)CC[C@H](NC(=O)[C@@H](NC2=O)CC4CCCCC4)CO" 5LJ SMILES "OpenEye OEToolkits" 2.0.4 "c1ccc(cc1)COC(=O)NC2Cc3cn(nn3)CCCCCCNC(=O)CCC(NC(=O)C(NC2=O)CC4CCCCC4)CO" # 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 5LJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "(phenylmethyl) ~{N}-[(12~{S},15~{S},18~{S})-15-(cyclohexylmethyl)-12-(hydroxymethyl)-9,14,17-tris(oxidanylidene)-1,8,13,16,21,22-hexazabicyclo[18.2.1]tricosa-20(23),21-dien-18-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 5LJ "Create component" 2015-10-19 RCSB 5LJ "Initial release" 2016-05-04 RCSB #