data_N1W # _chem_comp.id N1W _chem_comp.name "(2~{R})-2-[[(1~{S})-1-[(6~{S})-2-azanyl-1,4,5,6-tetrahydropyrimidin-6-yl]-2-[[(2~{S})-3-methyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanyl-3-phenyl-propan-2-yl]amino]butan-2-yl]amino]-2-oxidanylidene-ethyl]carbamoylamino]-3-(4-hydroxyphenyl)propanoic acid" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H41 N7 O7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-11-06 _chem_comp.pdbx_modified_date 2019-11-29 _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 611.689 _chem_comp.one_letter_code ? _chem_comp.three_letter_code N1W _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 6TCX _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 N1W C8 C1 C 0 1 Y N N 20.968 -14.480 20.308 -7.107 -2.455 -0.046 C8 N1W 1 N1W C5 C2 C 0 1 Y N N 23.314 -15.649 19.441 -5.708 -2.690 2.327 C5 N1W 2 N1W C6 C3 C 0 1 Y N N 23.171 -15.307 20.771 -5.911 -3.802 1.532 C6 N1W 3 N1W O6 O1 O 0 1 N N N 21.750 -3.579 24.600 4.620 3.819 -0.233 O6 N1W 4 N1W N1 N1 N 0 1 N N N 21.400 -9.963 21.030 -1.599 1.182 -0.179 N1 N1W 5 N1W C2 C4 C 0 1 N N N 19.989 -14.528 17.982 -7.452 -0.004 0.326 C2 N1W 6 N1W N2 N2 N 0 1 N N N 22.760 -8.536 23.981 1.975 0.774 0.366 N2 N1W 7 N1W N3 N3 N 0 1 N N N 22.138 -6.794 25.318 4.244 1.318 0.456 N3 N1W 8 N1W C4 C5 C 0 1 Y N N 22.287 -15.402 18.543 -6.216 -1.463 1.942 C4 N1W 9 N1W C22 C6 C 0 1 N N N 21.926 -4.353 25.520 5.544 3.106 -0.545 C22 N1W 10 N1W O5 O2 O 0 1 N N N 21.338 -4.259 26.685 6.610 3.625 -1.175 O5 N1W 11 N1W C14 C7 C 0 1 N N R 22.869 -5.540 25.412 5.501 1.633 -0.228 C14 N1W 12 N1W C15 C8 C 0 1 N N N 23.861 -5.560 26.589 6.679 1.272 0.680 C15 N1W 13 N1W C16 C9 C 0 1 Y N N 25.211 -4.989 26.231 6.707 -0.219 0.898 C16 N1W 14 N1W C21 C10 C 0 1 Y N N 25.341 -3.663 25.840 6.013 -0.774 1.957 C21 N1W 15 N1W C20 C11 C 0 1 Y N N 26.567 -3.146 25.461 6.032 -2.141 2.155 C20 N1W 16 N1W C19 C12 C 0 1 Y N N 27.693 -3.957 25.472 6.749 -2.957 1.291 C19 N1W 17 N1W O4 O3 O 0 1 N N N 28.902 -3.459 25.082 6.769 -4.302 1.485 O4 N1W 18 N1W C18 C13 C 0 1 Y N N 27.581 -5.281 25.873 7.444 -2.397 0.229 C18 N1W 19 N1W C17 C14 C 0 1 Y N N 26.348 -5.786 26.249 7.421 -1.029 0.035 C17 N1W 20 N1W C13 C15 C 0 1 N N N 21.987 -7.430 24.131 3.132 1.064 -0.262 C13 N1W 21 N1W O3 O4 O 0 1 N N N 21.214 -7.034 23.261 3.172 1.097 -1.477 O3 N1W 22 N1W C12 C16 C 0 1 N N S 22.994 -9.149 22.682 0.767 0.498 -0.414 C12 N1W 23 N1W C23 C17 C 0 1 N N S 24.312 -9.945 22.646 0.747 -0.978 -0.818 C23 N1W 24 N1W N6 N4 N 0 1 N N N 24.151 -11.215 23.364 -0.445 -1.256 -1.634 N6 N1W 25 N1W C26 C18 C 0 1 N N N 24.806 -12.353 23.067 -0.467 -2.394 -2.405 C26 N1W 26 N1W N5 N5 N 0 1 N N N 24.523 -13.369 23.804 -1.659 -2.801 -2.955 N5 N1W 27 N1W N4 N6 N 0 1 N N N 25.686 -12.351 22.051 0.596 -3.095 -2.632 N4 N1W 28 N1W C25 C19 C 0 1 N N N 25.983 -11.171 21.248 1.910 -2.773 -2.088 C25 N1W 29 N1W C24 C20 C 0 1 N N N 24.789 -10.237 21.224 1.977 -1.300 -1.679 C24 N1W 30 N1W C11 C21 C 0 1 N N N 21.835 -10.065 22.291 -0.451 0.807 0.419 C11 N1W 31 N1W O2 O5 O 0 1 N N N 21.364 -10.856 23.105 -0.397 0.718 1.628 O2 N1W 32 N1W C10 C22 C 0 1 N N S 20.203 -10.634 20.550 -2.807 1.393 0.623 C10 N1W 33 N1W C27 C23 C 0 1 N N N 18.978 -9.699 20.574 -2.805 2.817 1.183 C27 N1W 34 N1W C29 C24 C 0 1 N N N 18.606 -9.282 21.994 -1.653 2.972 2.178 C29 N1W 35 N1W C28 C25 C 0 1 N N N 19.185 -8.476 19.690 -2.628 3.816 0.038 C28 N1W 36 N1W C9 C26 C 0 1 N N N 20.438 -11.200 19.150 -4.024 1.196 -0.243 C9 N1W 37 N1W O1 O6 O 0 1 N N N 21.287 -10.710 18.413 -3.915 1.186 -1.451 O1 N1W 38 N1W N N7 N 0 1 N N N 19.660 -12.228 18.793 -5.235 1.029 0.325 N N1W 39 N1W C1 C27 C 0 1 N N S 19.874 -13.046 17.598 -6.401 0.728 -0.510 C1 N1W 40 N1W C C28 C 0 1 N N N 18.736 -12.785 16.626 -6.995 2.032 -1.046 C N1W 41 N1W O O7 O 0 1 N N N 18.937 -13.412 15.369 -7.499 2.809 0.042 O N1W 42 N1W C3 C29 C 0 1 Y N N 21.100 -14.812 18.964 -6.910 -1.344 0.753 C3 N1W 43 N1W C7 C30 C 0 1 Y N N 21.998 -14.723 21.203 -6.610 -3.685 0.345 C7 N1W 44 N1W H1 H1 H 0 1 N N N 20.052 -14.028 20.658 -7.654 -2.364 -0.973 H1 N1W 45 N1W H2 H2 H 0 1 N N N 24.229 -16.110 19.099 -5.162 -2.781 3.254 H2 N1W 46 N1W H3 H3 H 0 1 N N N 23.973 -15.496 21.469 -5.514 -4.760 1.832 H3 N1W 47 N1W H4 H4 H 0 1 N N N 21.922 -9.400 20.389 -1.625 1.313 -1.140 H4 N1W 48 N1W H5 H5 H 0 1 N N N 19.037 -14.846 18.432 -7.691 0.588 1.209 H5 N1W 49 N1W H6 H6 H 0 1 N N N 20.175 -15.111 17.068 -8.353 -0.150 -0.269 H6 N1W 50 N1W H7 H7 H 0 1 N N N 23.183 -8.943 24.791 1.944 0.748 1.336 H7 N1W 51 N1W H8 H8 H 0 1 N N N 21.740 -7.194 26.144 4.212 1.292 1.425 H8 N1W 52 N1W H9 H9 H 0 1 N N N 22.410 -15.671 17.504 -6.062 -0.595 2.566 H9 N1W 53 N1W H10 H10 H 0 1 N N N 20.764 -3.502 26.690 6.592 4.575 -1.358 H10 N1W 54 N1W H11 H11 H 0 1 N N N 23.457 -5.413 24.491 5.565 1.060 -1.152 H11 N1W 55 N1W H12 H12 H 0 1 N N N 23.438 -4.969 27.414 7.610 1.588 0.209 H12 N1W 56 N1W H13 H13 H 0 1 N N N 23.996 -6.602 26.916 6.567 1.778 1.639 H13 N1W 57 N1W H14 H14 H 0 1 N N N 24.470 -3.024 25.832 5.455 -0.139 2.629 H14 N1W 58 N1W H15 H15 H 0 1 N N N 26.648 -2.113 25.157 5.491 -2.575 2.983 H15 N1W 59 N1W H16 H16 H 0 1 N N N 29.562 -4.139 25.149 6.061 -4.775 1.028 H16 N1W 60 N1W H17 H17 H 0 1 N N N 28.454 -5.916 25.892 8.002 -3.029 -0.444 H17 N1W 61 N1W H18 H18 H 0 1 N N N 26.269 -6.817 26.561 7.959 -0.593 -0.794 H18 N1W 62 N1W H19 H19 H 0 1 N N N 23.064 -8.354 21.925 0.762 1.120 -1.309 H19 N1W 63 N1W H20 H20 H 0 1 N N N 25.085 -9.346 23.150 0.741 -1.606 0.072 H20 N1W 64 N1W H21 H21 H 0 1 N N N 23.508 -11.236 24.130 -1.202 -0.649 -1.628 H21 N1W 65 N1W H22 H22 H 0 1 N N N 24.973 -14.247 23.640 -2.467 -2.288 -2.796 H22 N1W 66 N1W H23 H23 H 0 1 N N N 23.853 -13.281 24.541 -1.694 -3.601 -3.502 H23 N1W 67 N1W H24 H24 H 0 1 N N N 26.221 -11.482 20.220 2.100 -3.397 -1.215 H24 N1W 68 N1W H25 H25 H 0 1 N N N 26.847 -10.645 21.681 2.670 -2.971 -2.843 H25 N1W 69 N1W H26 H26 H 0 1 N N N 25.077 -9.293 20.737 1.976 -0.672 -2.570 H26 N1W 70 N1W H27 H27 H 0 1 N N N 23.972 -10.708 20.657 2.885 -1.121 -1.102 H27 N1W 71 N1W H28 H28 H 0 1 N N N 19.985 -11.480 21.218 -2.826 0.678 1.445 H28 N1W 72 N1W H29 H29 H 0 1 N N N 18.128 -10.264 20.163 -3.751 3.009 1.690 H29 N1W 73 N1W H30 H30 H 0 1 N N N 18.461 -10.179 22.614 -0.703 2.880 1.651 H30 N1W 74 N1W H31 H31 H 0 1 N N N 19.414 -8.669 22.419 -1.712 3.951 2.653 H31 N1W 75 N1W H32 H32 H 0 1 N N N 17.674 -8.697 21.972 -1.722 2.194 2.938 H32 N1W 76 N1W H33 H33 H 0 1 N N N 18.292 -7.836 19.734 -3.449 3.705 -0.670 H33 N1W 77 N1W H34 H34 H 0 1 N N N 20.059 -7.911 20.045 -2.627 4.830 0.438 H34 N1W 78 N1W H35 H35 H 0 1 N N N 19.354 -8.798 18.652 -1.683 3.624 -0.469 H35 N1W 79 N1W H36 H36 H 0 1 N N N 18.882 -12.452 19.380 -5.335 1.109 1.286 H36 N1W 80 N1W H37 H37 H 0 1 N N N 20.816 -12.742 17.118 -6.097 0.097 -1.345 H37 N1W 81 N1W H38 H38 H 0 1 N N N 18.649 -11.700 16.468 -6.221 2.596 -1.567 H38 N1W 82 N1W H39 H39 H 0 1 N N N 17.803 -13.168 17.065 -7.806 1.805 -1.738 H39 N1W 83 N1W H40 H40 H 0 1 N N N 18.202 -13.221 14.798 -7.891 3.652 -0.225 H40 N1W 84 N1W H41 H41 H 0 1 N N N 21.882 -14.454 22.243 -6.768 -4.554 -0.277 H41 N1W 85 # # 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 N1W O C SING N N 1 N1W C C1 SING N N 2 N1W C1 C2 SING N N 3 N1W C1 N SING N N 4 N1W C2 C3 SING N N 5 N1W O1 C9 DOUB N N 6 N1W C4 C3 DOUB Y N 7 N1W C4 C5 SING Y N 8 N1W N C9 SING N N 9 N1W C3 C8 SING Y N 10 N1W C9 C10 SING N N 11 N1W C5 C6 DOUB Y N 12 N1W C28 C27 SING N N 13 N1W C8 C7 DOUB Y N 14 N1W C10 C27 SING N N 15 N1W C10 N1 SING N N 16 N1W C27 C29 SING N N 17 N1W C6 C7 SING Y N 18 N1W N1 C11 SING N N 19 N1W C24 C25 SING N N 20 N1W C24 C23 SING N N 21 N1W C25 N4 SING N N 22 N1W N4 C26 DOUB N N 23 N1W C11 C12 SING N N 24 N1W C11 O2 DOUB N N 25 N1W C23 C12 SING N N 26 N1W C23 N6 SING N N 27 N1W C12 N2 SING N N 28 N1W C26 N6 SING N N 29 N1W C26 N5 SING N N 30 N1W O3 C13 DOUB N N 31 N1W N2 C13 SING N N 32 N1W C13 N3 SING N N 33 N1W O6 C22 DOUB N N 34 N1W O4 C19 SING N N 35 N1W N3 C14 SING N N 36 N1W C14 C22 SING N N 37 N1W C14 C15 SING N N 38 N1W C20 C19 DOUB Y N 39 N1W C20 C21 SING Y N 40 N1W C19 C18 SING Y N 41 N1W C22 O5 SING N N 42 N1W C21 C16 DOUB Y N 43 N1W C18 C17 DOUB Y N 44 N1W C16 C17 SING Y N 45 N1W C16 C15 SING N N 46 N1W C8 H1 SING N N 47 N1W C5 H2 SING N N 48 N1W C6 H3 SING N N 49 N1W N1 H4 SING N N 50 N1W C2 H5 SING N N 51 N1W C2 H6 SING N N 52 N1W N2 H7 SING N N 53 N1W N3 H8 SING N N 54 N1W C4 H9 SING N N 55 N1W O5 H10 SING N N 56 N1W C14 H11 SING N N 57 N1W C15 H12 SING N N 58 N1W C15 H13 SING N N 59 N1W C21 H14 SING N N 60 N1W C20 H15 SING N N 61 N1W O4 H16 SING N N 62 N1W C18 H17 SING N N 63 N1W C17 H18 SING N N 64 N1W C12 H19 SING N N 65 N1W C23 H20 SING N N 66 N1W N6 H21 SING N N 67 N1W N5 H22 SING N N 68 N1W N5 H23 SING N N 69 N1W C25 H24 SING N N 70 N1W C25 H25 SING N N 71 N1W C24 H26 SING N N 72 N1W C24 H27 SING N N 73 N1W C10 H28 SING N N 74 N1W C27 H29 SING N N 75 N1W C29 H30 SING N N 76 N1W C29 H31 SING N N 77 N1W C29 H32 SING N N 78 N1W C28 H33 SING N N 79 N1W C28 H34 SING N N 80 N1W C28 H35 SING N N 81 N1W N H36 SING N N 82 N1W C1 H37 SING N N 83 N1W C H38 SING N N 84 N1W C H39 SING N N 85 N1W O H40 SING N N 86 N1W C7 H41 SING N N 87 # # 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 N1W InChI InChI 1.03 "InChI=1S/C30H41N7O7/c1-17(2)24(26(40)33-20(16-38)14-18-6-4-3-5-7-18)36-27(41)25(22-12-13-32-29(31)34-22)37-30(44)35-23(28(42)43)15-19-8-10-21(39)11-9-19/h3-11,17,20,22-25,38-39H,12-16H2,1-2H3,(H,33,40)(H,36,41)(H,42,43)(H3,31,32,34)(H2,35,37,44)/t20-,22-,23+,24-,25-/m0/s1" N1W InChIKey InChI 1.03 JRKYEAYRXQTOFS-JRBASJLZSA-N N1W SMILES_CANONICAL CACTVS 3.385 "CC(C)[C@H](NC(=O)[C@@H](NC(=O)N[C@H](Cc1ccc(O)cc1)C(O)=O)[C@@H]2CCN=C(N)N2)C(=O)N[C@H](CO)Cc3ccccc3" N1W SMILES CACTVS 3.385 "CC(C)[CH](NC(=O)[CH](NC(=O)N[CH](Cc1ccc(O)cc1)C(O)=O)[CH]2CCN=C(N)N2)C(=O)N[CH](CO)Cc3ccccc3" N1W SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)CO)NC(=O)[C@H]([C@@H]2CCN=C(N2)N)NC(=O)N[C@H](Cc3ccc(cc3)O)C(=O)O" N1W SMILES "OpenEye OEToolkits" 2.0.7 "CC(C)C(C(=O)NC(Cc1ccccc1)CO)NC(=O)C(C2CCN=C(N2)N)NC(=O)NC(Cc3ccc(cc3)O)C(=O)O" # _pdbx_chem_comp_identifier.comp_id N1W _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 "(2~{R})-2-[[(1~{S})-1-[(6~{S})-2-azanyl-1,4,5,6-tetrahydropyrimidin-6-yl]-2-[[(2~{S})-3-methyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanyl-3-phenyl-propan-2-yl]amino]butan-2-yl]amino]-2-oxidanylidene-ethyl]carbamoylamino]-3-(4-hydroxyphenyl)propanoic acid" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site N1W "Create component" 2019-11-06 PDBE N1W "Initial release" 2019-12-04 RCSB ##