data_DW7 # _chem_comp.id DW7 _chem_comp.name "benzyl [(9S,12S,15S)-12-(cyclohexylmethyl)-9-(hydroxymethyl)-6,11,14-trioxo-1,5,10,13,18,19-hexaazabicyclo[15.2.1]icosa-17(20),18-dien-15-yl]carbamate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H43 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 597.706 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DW7 _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 6BIB _chem_comp.pdbx_subcomponent_list "7NX 5LE 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 DW7 C34 C23 C 0 1 N N N -2.889 2.938 10.027 -1.547 -1.740 1.437 C8 7NX 1 DW7 O43 O6 O 0 1 N N N -3.117 3.607 10.987 -1.490 -2.826 1.979 O8 7NX 2 DW7 O35 O5 O 0 1 N N N -2.570 1.594 10.096 -2.735 -1.125 1.284 O7 7NX 3 DW7 C36 C24 C 0 1 N N N -2.520 1.059 11.395 -3.906 -1.818 1.791 C7 7NX 4 DW7 C37 C25 C 0 1 Y N N -3.544 -0.073 11.593 -5.134 -0.984 1.532 C1 7NX 5 DW7 C38 C26 C 0 1 Y N N -3.782 -1.002 10.586 -5.553 -0.060 2.471 C2 7NX 6 DW7 C39 C27 C 0 1 Y N N -4.695 -2.027 10.799 -6.679 0.705 2.234 C3 7NX 7 DW7 C40 C28 C 0 1 Y N N -5.372 -2.137 12.011 -7.387 0.547 1.057 C4 7NX 8 DW7 C41 C29 C 0 1 Y N N -5.137 -1.215 13.014 -6.968 -0.376 0.117 C5 7NX 9 DW7 C42 C30 C 0 1 Y N N -4.221 -0.191 12.810 -5.839 -1.138 0.353 C6 7NX 10 DW7 N18 N3 N 0 1 N N N -1.659 3.939 2.021 -2.170 2.411 -2.435 N16 5LE 11 DW7 C19 C4 C 0 1 N N N -1.000 5.000 2.726 -2.394 1.138 -3.162 C17 5LE 12 DW7 C20 C6 C 0 1 N N N 0.001 4.388 3.691 -2.699 0.042 -2.139 C18 5LE 13 DW7 C21 C5 C 0 1 N N N 0.473 5.540 4.539 -2.658 -1.324 -2.827 C19 5LE 14 DW7 N30 N4 N 0 1 Y N N -0.202 5.431 5.790 -1.713 -2.196 -2.125 N20 5LE 15 DW7 C29 C11 C 0 1 Y N N -1.324 6.045 6.236 -0.817 -1.803 -1.190 C21 5LE 16 DW7 C28 C10 C 0 1 Y N N -1.631 5.613 7.564 -0.151 -2.920 -0.813 C22 5LE 17 DW7 C27 C12 C 0 1 N N N -2.724 5.972 8.526 0.956 -3.010 0.205 C23 5LE 18 DW7 C26 C14 C 0 1 N N S -3.659 4.804 8.653 0.873 -1.818 1.160 C24 5LE 19 DW7 N33 N7 N 0 1 N N N -2.963 3.532 8.720 -0.420 -1.149 0.993 N25 5LE 20 DW7 C02 C15 C 0 1 N N N -4.586 4.849 7.441 1.984 -0.848 0.852 C36 5LE 21 DW7 O01 O2 O 0 1 N N N -4.410 4.162 6.482 2.555 -0.880 -0.217 O37 5LE 22 DW7 N32 N6 N 0 1 Y N N -0.647 4.761 7.797 -0.668 -3.928 -1.525 N38 5LE 23 DW7 N31 N5 N 0 1 Y N N 0.176 4.653 6.760 -1.591 -3.466 -2.292 N39 5LE 24 DW7 N13 N2 N 0 1 N N N -6.609 5.845 3.978 2.382 2.843 -0.015 N GAU 25 DW7 C14 C2 C 0 1 N N S -6.157 6.176 2.644 1.607 4.100 -0.078 CA GAU 26 DW7 C15 C22 C 0 1 N N N -5.409 5.002 2.037 0.956 4.209 -1.458 CB GAU 27 DW7 C16 C8 C 0 1 N N N -3.959 4.982 2.526 -0.541 3.922 -1.346 CG GAU 28 DW7 C17 C9 C 0 1 N N N -3.092 3.893 1.901 -0.868 2.654 -2.092 CD GAU 29 DW7 O22 O1 O 0 1 N N N -3.559 2.979 1.332 0.006 1.865 -2.382 OE1 GAU 30 DW7 C23 C13 C 0 1 N N N -7.427 6.461 1.883 0.525 4.090 1.004 C GAU 31 DW7 O24 O3 O 0 1 N N N -8.108 7.487 2.606 -0.306 5.244 0.857 OXT GAU 32 DW7 N03 N1 N 0 1 N N N -5.663 5.763 7.547 2.335 0.071 1.804 N ALC 33 DW7 C04 C16 C 0 1 N N S -6.625 5.892 6.482 3.365 1.049 1.375 CA ALC 34 DW7 C12 C3 C 0 1 N N N -5.982 6.344 5.178 2.706 2.397 1.231 C ALC 35 DW7 O25 O4 O 0 1 N N N -5.032 7.056 5.156 2.468 3.074 2.209 O ALC 36 DW7 C05 C17 C 0 1 N N N -7.618 6.921 6.969 3.957 0.618 0.031 CB ALC 37 DW7 C06 C18 C 0 1 N N N -8.414 6.467 8.192 4.690 -0.714 0.200 CG ALC 38 DW7 C11 C1 C 0 1 N N N -9.405 7.579 8.533 5.123 -1.235 -1.171 CD2 ALC 39 DW7 C10 C7 C 0 1 N N N -10.471 7.150 9.523 5.856 -2.568 -1.002 CE2 ALC 40 DW7 C09 C21 C 0 1 N N N -11.105 5.819 9.173 7.090 -2.362 -0.121 CZ ALC 41 DW7 C08 C20 C 0 1 N N N -10.057 4.747 9.014 6.657 -1.841 1.250 CE1 ALC 42 DW7 C07 C19 C 0 1 N N N -9.094 5.124 7.914 5.924 -0.509 1.081 CD1 ALC 43 DW7 H37 H37 H 0 1 N N N -1.511 0.661 11.576 -4.006 -2.779 1.286 H1 7NX 44 DW7 H38 H38 H 0 1 N N N -2.733 1.861 12.118 -3.796 -1.980 2.863 H3 7NX 45 DW7 H39 H39 H 0 1 N N N -3.260 -0.927 9.644 -5.000 0.064 3.391 H5 7NX 46 DW7 H40 H40 H 0 1 N N N -4.882 -2.747 10.016 -7.007 1.426 2.968 H7 7NX 47 DW7 H41 H41 H 0 1 N N N -6.078 -2.939 12.167 -8.268 1.144 0.872 H10 7NX 48 DW7 H42 H42 H 0 1 N N N -5.664 -1.291 13.954 -7.521 -0.501 -0.802 H11 7NX 49 DW7 H43 H43 H 0 1 N N N -4.030 0.521 13.599 -5.509 -1.857 -0.383 H13 7NX 50 DW7 H34 H34 H 0 1 N N N -1.110 3.215 1.603 -2.890 3.026 -2.222 H21 5LE 51 DW7 H4 H4 H 0 1 N N N -0.476 5.651 2.011 -3.239 1.249 -3.842 H22 5LE 52 DW7 H5 H5 H 0 1 N N N -1.741 5.591 3.285 -1.499 0.875 -3.724 H23 5LE 53 DW7 H8 H8 H 0 1 N N N -0.481 3.620 4.314 -1.955 0.070 -1.343 H24 5LE 54 DW7 H9 H9 H 0 1 N N N 0.843 3.940 3.143 -3.690 0.206 -1.715 H25 5LE 55 DW7 H6 H6 H 0 1 N N N 1.561 5.480 4.689 -3.651 -1.773 -2.804 H26 5LE 56 DW7 H7 H7 H 0 1 N N N 0.222 6.495 4.055 -2.339 -1.200 -3.862 H27 5LE 57 DW7 H14 H14 H 0 1 N N N -1.904 6.759 5.670 -0.663 -0.800 -0.820 H28 5LE 58 DW7 H15 H15 H 0 1 N N N -2.289 6.206 9.509 0.854 -3.936 0.771 H29 5LE 59 DW7 H16 H16 H 0 1 N N N -3.274 6.847 8.150 1.920 -3.000 -0.304 H30 5LE 60 DW7 H19 H19 H 0 1 N N N -4.267 4.936 9.560 0.970 -2.168 2.188 H31 5LE 61 DW7 H36 H36 H 0 1 N N N -2.563 3.099 7.913 -0.465 -0.280 0.564 H32 5LE 62 DW7 H31 H31 H 0 1 N N N -7.398 5.238 4.073 2.645 2.363 -0.815 H GAU 63 DW7 H3 H3 H 0 1 N N N -5.513 7.068 2.655 2.274 4.949 0.080 HA GAU 64 DW7 H32 H32 H 0 1 N N N -5.420 5.093 0.941 1.105 5.214 -1.851 HB2 GAU 65 DW7 H33 H33 H 0 1 N N N -5.904 4.065 2.333 1.416 3.484 -2.131 HB3 GAU 66 DW7 H12 H12 H 0 1 N N N -3.967 4.831 3.616 -0.811 3.805 -0.297 HG2 GAU 67 DW7 H13 H13 H 0 1 N N N -3.505 5.957 2.294 -1.102 4.752 -1.776 HG3 GAU 68 DW7 H17 H17 H 0 1 N N N -8.050 5.556 1.829 -0.081 3.190 0.903 HO1 GAU 69 DW7 H18 H18 H 0 1 N N N -7.192 6.805 0.865 0.995 4.104 1.988 HO2 GAU 70 DW7 H35 H35 H 0 1 N N N -8.920 7.702 2.162 -1.015 5.303 1.511 HXT GAU 71 DW7 H20 H20 H 0 1 N N N -5.757 6.324 8.369 1.941 0.082 2.691 H ALC 72 DW7 H21 H21 H 0 1 N N N -7.143 4.936 6.317 4.155 1.103 2.124 HA ALC 73 DW7 H22 H22 H 0 1 N N N -7.070 7.838 7.231 3.155 0.502 -0.698 HB2 ALC 74 DW7 H23 H23 H 0 1 N N N -8.324 7.137 6.154 4.657 1.377 -0.317 HB3 ALC 75 DW7 H24 H24 H 0 1 N N N -7.721 6.342 9.037 4.024 -1.438 0.671 HG ALC 76 DW7 H2 H2 H 0 1 N N N -9.900 7.902 7.605 4.244 -1.382 -1.798 HD23 ALC 77 DW7 H1 H1 H 0 1 N N N -8.847 8.423 8.964 5.789 -0.512 -1.641 HD22 ALC 78 DW7 H11 H11 H 0 1 N N N -11.258 7.918 9.545 5.191 -3.292 -0.532 HE23 ALC 79 DW7 H10 H10 H 0 1 N N N -10.011 7.068 10.519 6.165 -2.939 -1.979 HE22 ALC 80 DW7 H30 H30 H 0 1 N N N -11.798 5.528 9.976 7.613 -3.311 -0.001 HZ3 ALC 81 DW7 H29 H29 H 0 1 N N N -11.660 5.922 8.229 7.756 -1.638 -0.591 HZ2 ALC 82 DW7 H28 H28 H 0 1 N N N -9.505 4.635 9.959 5.991 -2.565 1.721 HE13 ALC 83 DW7 H27 H27 H 0 1 N N N -10.546 3.795 8.760 7.536 -1.695 1.878 HE12 ALC 84 DW7 H25 H25 H 0 1 N N N -9.646 5.194 6.965 6.589 0.215 0.611 HD12 ALC 85 DW7 H26 H26 H 0 1 N N N -8.323 4.344 7.833 5.615 -0.137 2.058 HD13 ALC 86 # 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 DW7 O22 C17 DOUB N N 1 DW7 C23 O24 SING N N 2 DW7 C23 C14 SING N N 3 DW7 C17 N18 SING N N 4 DW7 C17 C16 SING N N 5 DW7 N18 C19 SING N N 6 DW7 C15 C16 SING N N 7 DW7 C15 C14 SING N N 8 DW7 C14 N13 SING N N 9 DW7 C19 C20 SING N N 10 DW7 C20 C21 SING N N 11 DW7 N13 C12 SING N N 12 DW7 C21 N30 SING N N 13 DW7 O25 C12 DOUB N N 14 DW7 C12 C04 SING N N 15 DW7 N30 C29 SING Y N 16 DW7 N30 N31 SING Y N 17 DW7 C29 C28 DOUB Y N 18 DW7 C04 C05 SING N N 19 DW7 C04 N03 SING N N 20 DW7 O01 C02 DOUB N N 21 DW7 N31 N32 DOUB Y N 22 DW7 C05 C06 SING N N 23 DW7 C02 N03 SING N N 24 DW7 C02 C26 SING N N 25 DW7 C28 N32 SING Y N 26 DW7 C28 C27 SING N N 27 DW7 C07 C06 SING N N 28 DW7 C07 C08 SING N N 29 DW7 C06 C11 SING N N 30 DW7 C27 C26 SING N N 31 DW7 C11 C10 SING N N 32 DW7 C26 N33 SING N N 33 DW7 N33 C34 SING N N 34 DW7 C08 C09 SING N N 35 DW7 C09 C10 SING N N 36 DW7 C34 O35 SING N N 37 DW7 C34 O43 DOUB N N 38 DW7 O35 C36 SING N N 39 DW7 C38 C39 DOUB Y N 40 DW7 C38 C37 SING Y N 41 DW7 C39 C40 SING Y N 42 DW7 C36 C37 SING N N 43 DW7 C37 C42 DOUB Y N 44 DW7 C40 C41 DOUB Y N 45 DW7 C42 C41 SING Y N 46 DW7 C11 H1 SING N N 47 DW7 C11 H2 SING N N 48 DW7 C14 H3 SING N N 49 DW7 C19 H4 SING N N 50 DW7 C19 H5 SING N N 51 DW7 C21 H6 SING N N 52 DW7 C21 H7 SING N N 53 DW7 C20 H8 SING N N 54 DW7 C20 H9 SING N N 55 DW7 C10 H10 SING N N 56 DW7 C10 H11 SING N N 57 DW7 C16 H12 SING N N 58 DW7 C16 H13 SING N N 59 DW7 C29 H14 SING N N 60 DW7 C27 H15 SING N N 61 DW7 C27 H16 SING N N 62 DW7 C23 H17 SING N N 63 DW7 C23 H18 SING N N 64 DW7 C26 H19 SING N N 65 DW7 N03 H20 SING N N 66 DW7 C04 H21 SING N N 67 DW7 C05 H22 SING N N 68 DW7 C05 H23 SING N N 69 DW7 C06 H24 SING N N 70 DW7 C07 H25 SING N N 71 DW7 C07 H26 SING N N 72 DW7 C08 H27 SING N N 73 DW7 C08 H28 SING N N 74 DW7 C09 H29 SING N N 75 DW7 C09 H30 SING N N 76 DW7 N13 H31 SING N N 77 DW7 C15 H32 SING N N 78 DW7 C15 H33 SING N N 79 DW7 N18 H34 SING N N 80 DW7 O24 H35 SING N N 81 DW7 N33 H36 SING N N 82 DW7 C36 H37 SING N N 83 DW7 C36 H38 SING N N 84 DW7 C38 H39 SING N N 85 DW7 C39 H40 SING N N 86 DW7 C40 H41 SING N N 87 DW7 C41 H42 SING N N 88 DW7 C42 H43 SING N N 89 # 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 DW7 SMILES ACDLabs 12.01 "C(OCc1ccccc1)(=O)NC2Cc4cn(CCCNC(CCC(NC(C(NC2=O)CC3CCCCC3)=O)CO)=O)nn4" DW7 InChI InChI 1.03 ;InChI=1S/C30H43N7O6/c38-19-23-12-13-27(39)31-14-7-15-37-18-24(35-36-37)17-26(34-30(42)43-20-22-10-5-2-6-11-22)29(41)33-25(28(40)32-23)16-21-8-3-1-4-9-21/h2,5-6,10-11,18,21,23,25-26,38H,1,3-4,7-9,12-17,19-20H2,(H,31,39)(H,32,40)(H,33,41)(H,34,42)/t23-,25-,26-/m0/s1 ; DW7 InChIKey InChI 1.03 DATPOADEZAYIPB-RNXOBYDBSA-N DW7 SMILES_CANONICAL CACTVS 3.385 "OC[C@@H]1CCC(=O)NCCCn2cc(C[C@H](NC(=O)OCc3ccccc3)C(=O)N[C@@H](CC4CCCCC4)C(=O)N1)nn2" DW7 SMILES CACTVS 3.385 "OC[CH]1CCC(=O)NCCCn2cc(C[CH](NC(=O)OCc3ccccc3)C(=O)N[CH](CC4CCCCC4)C(=O)N1)nn2" DW7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)COC(=O)N[C@H]2Cc3cn(nn3)CCCNC(=O)CC[C@H](NC(=O)[C@@H](NC2=O)CC4CCCCC4)CO" DW7 SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)COC(=O)NC2Cc3cn(nn3)CCCNC(=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 DW7 "SYSTEMATIC NAME" ACDLabs 12.01 "benzyl [(9S,12S,15S)-12-(cyclohexylmethyl)-9-(hydroxymethyl)-6,11,14-trioxo-1,5,10,13,18,19-hexaazabicyclo[15.2.1]icosa-17(20),18-dien-15-yl]carbamate" DW7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(phenylmethyl) ~{N}-[(9~{S},12~{S},15~{S})-12-(cyclohexylmethyl)-9-(hydroxymethyl)-6,11,14-tris(oxidanylidene)-1,5,10,13,18,19-hexazabicyclo[15.2.1]icosa-17(20),18-dien-15-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 DW7 "Create component" 2017-11-09 RCSB DW7 "Initial release" 2018-11-07 RCSB #