data_DW4 # _chem_comp.id DW4 _chem_comp.name "benzyl [(8S,11S,14S)-11-(cyclohexylmethyl)-8-(hydroxymethyl)-5,10,13-trioxo-1,4,9,12,17,18-hexaazabicyclo[14.2.1]nonadeca-16(19),17-dien-14-yl]carbamate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H41 N7 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-11-09 _chem_comp.pdbx_modified_date 2018-11-02 _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 583.679 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DW4 _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 6BID _chem_comp.pdbx_subcomponent_list "7NX 5LB GAU ALC" _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 DW4 C33 C22 C 0 1 N N N 85.195 -48.528 140.821 -2.339 -1.661 0.465 C8 7NX 1 DW4 O42 O6 O 0 1 N N N 85.801 -49.326 141.463 -1.761 -1.465 1.516 O8 7NX 2 DW4 O34 O5 O 0 1 N N N 84.402 -47.518 141.375 -3.685 -1.650 0.425 O7 7NX 3 DW4 C35 C23 C 0 1 N N N 84.184 -47.588 142.760 -4.380 -1.397 1.675 C7 7NX 4 DW4 C36 C24 C 0 1 Y N N 85.138 -46.611 143.448 -5.868 -1.422 1.436 C1 7NX 5 DW4 C37 C25 C 0 1 Y N N 85.799 -46.988 144.605 -6.567 -2.609 1.556 C2 7NX 6 DW4 C38 C26 C 0 1 Y N N 86.660 -46.100 145.237 -7.931 -2.632 1.337 C3 7NX 7 DW4 C39 C27 C 0 1 Y N N 86.852 -44.838 144.710 -8.597 -1.469 0.999 C4 7NX 8 DW4 C40 C28 C 0 1 Y N N 86.184 -44.460 143.553 -7.898 -0.283 0.879 C5 7NX 9 DW4 C41 C29 C 0 1 Y N N 85.324 -45.346 142.926 -6.534 -0.258 1.103 C6 7NX 10 DW4 N18 N3 N 0 1 N N N 83.447 -46.861 134.792 6.001 -1.197 -0.255 N15 5LB 11 DW4 C19 C15 C 0 1 N N N 82.151 -47.372 134.356 5.398 -2.374 0.376 C16 5LB 12 DW4 C20 C16 C 0 1 N N N 82.075 -48.904 134.445 5.203 -3.469 -0.675 C17 5LB 13 DW4 N29 N4 N 0 1 Y N N 82.563 -49.385 135.729 3.771 -3.681 -0.899 N26 5LB 14 DW4 O01 O1 O 0 1 N N N 86.535 -47.888 137.133 1.355 -0.256 -1.382 O01 5LB 15 DW4 C02 C2 C 0 1 N N N 86.775 -48.969 137.569 0.349 -0.487 -0.744 C02 5LB 16 DW4 C25 C18 C 0 1 N N S 85.987 -49.595 138.726 -0.169 -1.897 -0.617 C22 5LB 17 DW4 C26 C19 C 0 1 N N N 85.083 -50.711 138.225 0.369 -2.744 -1.772 C23 5LB 18 DW4 C27 C20 C 0 1 Y N N 83.896 -50.196 137.427 1.683 -3.363 -1.373 C24 5LB 19 DW4 C28 C21 C 0 1 Y N N 83.812 -49.780 136.048 2.882 -2.739 -1.289 C25 5LB 20 DW4 N30 N5 N 0 1 Y N N 81.874 -49.553 136.839 3.143 -4.795 -0.758 N27 5LB 21 DW4 N31 N6 N 0 1 Y N N 82.643 -50.022 137.828 1.896 -4.639 -1.031 N28 5LB 22 DW4 N32 N7 N 0 1 N N N 85.244 -48.540 139.374 -1.633 -1.885 -0.661 N29 5LB 23 DW4 N13 N2 N 0 1 N N N 88.285 -47.647 134.086 2.549 2.474 0.676 N GAU 24 DW4 C14 C11 C 0 1 N N S 87.622 -47.176 132.874 3.467 2.485 1.841 CA GAU 25 DW4 C15 C12 C 0 1 N N N 86.847 -45.902 133.203 4.827 1.947 1.392 CB GAU 26 DW4 C16 C13 C 0 1 N N N 85.845 -46.111 134.316 4.698 0.465 1.035 CG GAU 27 DW4 C17 C14 C 0 1 N N N 84.502 -46.658 133.814 5.967 -0.004 0.371 CD GAU 28 DW4 O21 O2 O 0 1 N N N 84.311 -46.926 132.667 6.959 0.693 0.400 OE1 GAU 29 DW4 C22 C17 C 0 1 N N N 88.680 -46.902 131.817 3.626 3.917 2.358 C GAU 30 DW4 O23 O3 O 0 1 N N N 89.369 -48.084 131.498 2.379 4.374 2.884 OXT GAU 31 DW4 N03 N1 N 0 1 N N N 87.867 -49.771 137.051 -0.331 0.523 -0.131 N ALC 32 DW4 C04 C3 C 0 1 N N S 88.683 -49.236 135.992 0.297 1.860 -0.192 CA ALC 33 DW4 C12 C10 C 0 1 N N N 87.867 -48.876 134.753 1.294 2.000 0.945 C ALC 34 DW4 O24 O4 O 0 1 N N N 86.975 -49.553 134.353 0.981 1.680 2.073 O ALC 35 DW4 C05 C4 C 0 1 N N N 89.740 -50.254 135.576 -0.780 2.939 -0.060 CB ALC 36 DW4 C06 C5 C 0 1 N N N 90.784 -50.562 136.665 -1.722 2.869 -1.264 CG ALC 37 DW4 C11 C9 C 0 1 N N N 91.806 -51.427 135.999 -2.878 3.852 -1.065 CD2 ALC 38 DW4 C10 C1 C 0 1 N N N 92.952 -51.805 136.913 -3.820 3.782 -2.268 CE2 ALC 39 DW4 C09 C8 C 0 1 N N N 93.622 -50.563 137.540 -3.051 4.150 -3.539 CZ ALC 40 DW4 C08 C7 C 0 1 N N N 92.636 -49.466 138.042 -1.895 3.168 -3.739 CE1 ALC 41 DW4 C07 C6 C 0 1 N N N 91.426 -49.274 137.118 -0.953 3.237 -2.535 CD1 ALC 42 DW4 H35 H35 H 0 1 N N N 83.143 -47.313 142.987 -4.115 -2.166 2.400 H1 7NX 43 DW4 H36 H36 H 0 1 N N N 84.379 -48.610 143.116 -4.090 -0.419 2.060 H3 7NX 44 DW4 H37 H37 H 0 1 N N N 85.645 -47.974 145.017 -6.046 -3.518 1.820 H5 7NX 45 DW4 H38 H38 H 0 1 N N N 87.178 -46.396 146.138 -8.477 -3.560 1.430 H7 7NX 46 DW4 H39 H39 H 0 1 N N N 87.522 -44.145 145.198 -9.663 -1.488 0.827 H10 7NX 47 DW4 H40 H40 H 0 1 N N N 86.335 -43.473 143.141 -8.418 0.626 0.614 H11 7NX 48 DW4 H41 H41 H 0 1 N N N 84.800 -45.048 142.030 -5.989 0.670 1.014 H13 7NX 49 DW4 H22 H22 H 0 1 N N N 83.607 -46.652 135.757 6.429 -1.278 -1.122 H6 5LB 50 DW4 H23 H23 H 0 1 N N N 81.983 -47.068 133.312 6.054 -2.740 1.166 H7 5LB 51 DW4 H24 H24 H 0 1 N N N 81.366 -46.940 134.994 4.431 -2.103 0.802 H8 5LB 52 DW4 H26 H26 H 0 1 N N N 82.688 -49.340 133.643 5.676 -3.165 -1.608 H9 5LB 53 DW4 H25 H25 H 0 1 N N N 81.028 -49.219 134.319 5.657 -4.396 -0.322 H10 5LB 54 DW4 H30 H30 H 0 1 N N N 86.706 -50.025 139.438 0.163 -2.322 0.330 H26 5LB 55 DW4 H31 H31 H 0 1 N N N 84.706 -51.273 139.092 -0.346 -3.531 -2.009 H27 5LB 56 DW4 H32 H32 H 0 1 N N N 85.674 -51.380 137.583 0.517 -2.112 -2.648 H28 5LB 57 DW4 H33 H33 H 0 1 N N N 84.644 -49.784 135.359 3.086 -1.698 -1.492 H29 5LB 58 DW4 H34 H34 H 0 1 N N N 84.776 -47.837 138.838 -2.095 -2.038 -1.500 H30 5LB 59 DW4 H16 H16 H 0 1 N N N 89.042 -47.116 134.468 2.817 2.779 -0.205 H GAU 60 DW4 H17 H17 H 0 1 N N N 86.924 -47.940 132.502 3.065 1.850 2.631 HA GAU 61 DW4 H18 H18 H 0 1 N N N 87.561 -45.124 133.511 5.167 2.503 0.518 HB2 GAU 62 DW4 H19 H19 H 0 1 N N N 86.310 -45.572 132.301 5.549 2.064 2.200 HB3 GAU 63 DW4 H20 H20 H 0 1 N N N 86.267 -46.825 135.039 4.527 -0.114 1.942 HG2 GAU 64 DW4 H21 H21 H 0 1 N N N 85.667 -45.147 134.814 3.859 0.327 0.352 HG3 GAU 65 DW4 H27 H27 H 0 1 N N N 89.394 -46.159 132.202 4.382 3.938 3.143 HO1 GAU 66 DW4 H28 H28 H 0 1 N N N 88.195 -46.509 130.911 3.935 4.566 1.538 HO2 GAU 67 DW4 H29 H29 H 0 1 N N N 90.026 -47.899 130.837 2.406 5.277 3.230 HXT GAU 68 DW4 H3 H3 H 0 1 N N N 88.050 -50.681 137.423 -1.177 0.373 0.318 H2 ALC 69 DW4 H4 H4 H 0 1 N N N 89.195 -48.329 136.345 0.817 1.977 -1.143 HA ALC 70 DW4 H5 H5 H 0 1 N N N 89.230 -51.192 135.312 -1.348 2.775 0.855 HB2 ALC 71 DW4 H6 H6 H 0 1 N N N 90.267 -49.862 134.694 -0.308 3.921 -0.024 HB3 ALC 72 DW4 H7 H7 H 0 1 N N N 90.314 -51.085 137.511 -2.117 1.858 -1.358 HG ALC 73 DW4 H15 H15 H 0 1 N N N 92.213 -50.884 135.133 -3.425 3.589 -0.159 HD23 ALC 74 DW4 H14 H14 H 0 1 N N N 91.314 -52.349 135.655 -2.483 4.863 -0.970 HD22 ALC 75 DW4 H2 H2 H 0 1 N N N 93.703 -52.359 136.331 -4.215 2.770 -2.363 HE23 ALC 76 DW4 H1 H1 H 0 1 N N N 92.567 -52.447 137.719 -4.643 4.482 -2.126 HE22 ALC 77 DW4 H13 H13 H 0 1 N N N 94.279 -50.111 136.782 -3.722 4.100 -4.397 HZ3 ALC 78 DW4 H12 H12 H 0 1 N N N 94.226 -50.897 138.397 -2.656 5.161 -3.445 HZ2 ALC 79 DW4 H11 H11 H 0 1 N N N 92.272 -49.753 139.040 -2.290 2.156 -3.833 HE13 ALC 80 DW4 H10 H10 H 0 1 N N N 93.179 -48.512 138.110 -1.348 3.430 -4.644 HE12 ALC 81 DW4 H8 H8 H 0 1 N N N 91.757 -48.721 136.226 -0.559 4.249 -2.440 HD12 ALC 82 DW4 H9 H9 H 0 1 N N N 90.671 -48.683 137.657 -0.130 2.537 -2.677 HD13 ALC 83 # 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 DW4 O23 C22 SING N N 1 DW4 C22 C14 SING N N 2 DW4 O21 C17 DOUB N N 3 DW4 C14 C15 SING N N 4 DW4 C14 N13 SING N N 5 DW4 C15 C16 SING N N 6 DW4 C17 C16 SING N N 7 DW4 C17 N18 SING N N 8 DW4 N13 C12 SING N N 9 DW4 O24 C12 DOUB N N 10 DW4 C19 C20 SING N N 11 DW4 C19 N18 SING N N 12 DW4 C20 N29 SING N N 13 DW4 C12 C04 SING N N 14 DW4 C05 C04 SING N N 15 DW4 C05 C06 SING N N 16 DW4 N29 C28 SING Y N 17 DW4 N29 N30 SING Y N 18 DW4 C04 N03 SING N N 19 DW4 C11 C06 SING N N 20 DW4 C11 C10 SING N N 21 DW4 C28 C27 DOUB Y N 22 DW4 C06 C07 SING N N 23 DW4 N30 N31 DOUB Y N 24 DW4 C10 C09 SING N N 25 DW4 N03 C02 SING N N 26 DW4 C07 C08 SING N N 27 DW4 O01 C02 DOUB N N 28 DW4 C27 N31 SING Y N 29 DW4 C27 C26 SING N N 30 DW4 C09 C08 SING N N 31 DW4 C02 C25 SING N N 32 DW4 C26 C25 SING N N 33 DW4 C25 N32 SING N N 34 DW4 N32 C33 SING N N 35 DW4 C33 O34 SING N N 36 DW4 C33 O42 DOUB N N 37 DW4 O34 C35 SING N N 38 DW4 C35 C36 SING N N 39 DW4 C41 C36 DOUB Y N 40 DW4 C41 C40 SING Y N 41 DW4 C36 C37 SING Y N 42 DW4 C40 C39 DOUB Y N 43 DW4 C37 C38 DOUB Y N 44 DW4 C39 C38 SING Y N 45 DW4 C10 H1 SING N N 46 DW4 C10 H2 SING N N 47 DW4 N03 H3 SING N N 48 DW4 C04 H4 SING N N 49 DW4 C05 H5 SING N N 50 DW4 C05 H6 SING N N 51 DW4 C06 H7 SING N N 52 DW4 C07 H8 SING N N 53 DW4 C07 H9 SING N N 54 DW4 C08 H10 SING N N 55 DW4 C08 H11 SING N N 56 DW4 C09 H12 SING N N 57 DW4 C09 H13 SING N N 58 DW4 C11 H14 SING N N 59 DW4 C11 H15 SING N N 60 DW4 N13 H16 SING N N 61 DW4 C14 H17 SING N N 62 DW4 C15 H18 SING N N 63 DW4 C15 H19 SING N N 64 DW4 C16 H20 SING N N 65 DW4 C16 H21 SING N N 66 DW4 N18 H22 SING N N 67 DW4 C19 H23 SING N N 68 DW4 C19 H24 SING N N 69 DW4 C20 H25 SING N N 70 DW4 C20 H26 SING N N 71 DW4 C22 H27 SING N N 72 DW4 C22 H28 SING N N 73 DW4 O23 H29 SING N N 74 DW4 C25 H30 SING N N 75 DW4 C26 H31 SING N N 76 DW4 C26 H32 SING N N 77 DW4 C28 H33 SING N N 78 DW4 N32 H34 SING N N 79 DW4 C35 H35 SING N N 80 DW4 C35 H36 SING N N 81 DW4 C37 H37 SING N N 82 DW4 C38 H38 SING N N 83 DW4 C39 H39 SING N N 84 DW4 C40 H40 SING N N 85 DW4 C41 H41 SING N N 86 # 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 DW4 SMILES ACDLabs 12.01 "C(OCc1ccccc1)(=O)NC2C(=O)NC(C(NC(CCC(NCCn3cc(C2)nn3)=O)CO)=O)CC4CCCCC4" DW4 InChI InChI 1.03 ;InChI=1S/C29H41N7O6/c37-18-22-11-12-26(38)30-13-14-36-17-23(34-35-36)16-25(33-29(41)42-19-21-9-5-2-6-10-21)28(40)32-24(27(39)31-22)15-20-7-3-1-4-8-20/h2,5-6,9-10,17,20,22,24-25,37H,1,3-4,7-8,11-16,18-19H2,(H,30,38)(H,31,39)(H,32,40)(H,33,41)/t22-,24-,25-/m0/s1 ; DW4 InChIKey InChI 1.03 QPOBCHAUHXOWOC-HVCNVCAESA-N DW4 SMILES_CANONICAL CACTVS 3.385 "OC[C@@H]1CCC(=O)NCCn2cc(C[C@H](NC(=O)OCc3ccccc3)C(=O)N[C@@H](CC4CCCCC4)C(=O)N1)nn2" DW4 SMILES CACTVS 3.385 "OC[CH]1CCC(=O)NCCn2cc(C[CH](NC(=O)OCc3ccccc3)C(=O)N[CH](CC4CCCCC4)C(=O)N1)nn2" DW4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)COC(=O)N[C@H]2Cc3cn(nn3)CCNC(=O)CC[C@H](NC(=O)[C@@H](NC2=O)CC4CCCCC4)CO" DW4 SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)COC(=O)NC2Cc3cn(nn3)CCNC(=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 DW4 "SYSTEMATIC NAME" ACDLabs 12.01 "benzyl [(8S,11S,14S)-11-(cyclohexylmethyl)-8-(hydroxymethyl)-5,10,13-trioxo-1,4,9,12,17,18-hexaazabicyclo[14.2.1]nonadeca-16(19),17-dien-14-yl]carbamate" DW4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(phenylmethyl) ~{N}-[(8~{S},11~{S},14~{S})-11-(cyclohexylmethyl)-8-(hydroxymethyl)-5,10,13-tris(oxidanylidene)-1,4,9,12,17,18-hexazabicyclo[14.2.1]nonadeca-16(19),17-dien-14-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 DW4 "Create component" 2017-11-09 RCSB DW4 "Initial release" 2018-11-07 RCSB #