data_D5W # _chem_comp.id D5W _chem_comp.name "(2~{S},3~{S})-2-[[(2~{S})-2-[3,5-bis(chloranyl)phenyl]-2-(dimethylamino)ethanoyl]amino]-~{N}-[[2-(iminomethyl)pyrimidin-4-yl]methyl]-3-methyl-pentanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H28 Cl2 N6 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-12-26 _chem_comp.pdbx_modified_date 2018-08-10 _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 479.403 _chem_comp.one_letter_code ? _chem_comp.three_letter_code D5W _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 6FDU _chem_comp.pdbx_subcomponent_list ? _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 D5W C4 C1 C 0 1 Y N N -40.356 -2.290 155.694 4.922 -0.645 0.683 C4 D5W 1 D5W C5 C2 C 0 1 Y N N -41.384 -3.012 155.052 5.909 0.114 1.296 C5 D5W 2 D5W C6 C3 C 0 1 Y N N -41.146 -3.697 153.856 7.206 0.034 0.810 C6 D5W 3 D5W N1 N1 N 0 1 Y N N -39.922 -3.658 153.305 7.462 -0.758 -0.216 N1 D5W 4 D5W N3 N2 N 0 1 Y N N -39.144 -2.267 155.113 5.247 -1.421 -0.337 N3 D5W 5 D5W CAJ C4 C 0 1 Y N N -44.969 -4.195 163.323 -3.560 -0.485 1.282 CAJ D5W 6 D5W CAK C5 C 0 1 Y N N -45.951 -5.051 163.884 -3.902 -1.812 1.476 CAK D5W 7 D5W CLA CL1 CL 0 0 N N N -46.496 -6.589 163.125 -3.905 -2.482 3.078 CLA D5W 8 D5W CAL C6 C 0 1 Y N N -46.574 -4.743 165.084 -4.242 -2.604 0.394 CAL D5W 9 D5W CAM C7 C 0 1 Y N N -46.239 -3.584 165.748 -4.240 -2.070 -0.881 CAM D5W 10 D5W CLB CL2 CL 0 0 N N N -47.105 -3.269 167.294 -4.666 -3.063 -2.240 CLB D5W 11 D5W CAN C8 C 0 1 Y N N -45.261 -2.730 165.202 -3.898 -0.743 -1.075 CAN D5W 12 D5W CAI C9 C 0 1 Y N N -44.592 -2.975 163.955 -3.558 0.048 0.007 CAI D5W 13 D5W CAH C10 C 0 1 N N S -43.521 -1.982 163.412 -3.187 1.493 -0.204 CAH D5W 14 D5W NAU N3 N 0 1 N N N -43.985 -0.568 163.108 -4.068 2.082 -1.221 NAU D5W 15 D5W CAW C11 C 0 1 N N N -42.819 0.366 163.025 -5.480 1.935 -0.842 CAW D5W 16 D5W CAV C12 C 0 1 N N N -44.968 0.042 164.052 -3.731 3.493 -1.457 CAV D5W 17 D5W CAG C13 C 0 1 N N N -42.687 -2.406 162.173 -1.756 1.581 -0.669 CAG D5W 18 D5W OAQ O1 O 0 1 N N N -41.453 -2.391 162.227 -1.507 1.678 -1.852 OAQ D5W 19 D5W N N4 N 0 1 N N N -43.308 -2.718 161.015 -0.752 1.552 0.230 N D5W 20 D5W CA C14 C 0 1 N N S -42.636 -3.189 159.780 0.640 1.530 -0.226 CA D5W 21 D5W CB C15 C 0 1 N N S -43.449 -4.450 159.333 1.224 2.942 -0.148 CB D5W 22 D5W CG2 C16 C 0 1 N N N -44.787 -4.134 158.630 0.546 3.833 -1.191 CG2 D5W 23 D5W CG1 C17 C 0 1 N N N -42.633 -5.471 158.500 0.982 3.517 1.249 CG1 D5W 24 D5W CD1 C18 C 0 1 N N N -41.642 -6.318 159.288 1.796 2.726 2.274 CD1 D5W 25 D5W C C19 C 0 1 N N N -42.325 -2.191 158.635 1.442 0.605 0.652 C D5W 26 D5W O O2 O 0 1 N N N -43.124 -1.336 158.229 0.915 0.058 1.597 O D5W 27 D5W NAF N5 N 0 1 N N N -41.098 -2.332 158.072 2.746 0.386 0.387 NAF D5W 28 D5W CAX C20 C 0 1 N N N -40.583 -1.513 156.980 3.500 -0.590 1.177 CAX D5W 29 D5W C2 C21 C 0 1 Y N N -38.949 -2.936 153.942 6.496 -1.470 -0.780 C2 D5W 30 D5W CBE C22 C 0 1 N N N -37.580 -2.892 153.371 6.820 -2.347 -1.928 CBE D5W 31 D5W NBF N6 N 0 1 N N N -37.375 -3.466 152.219 8.032 -2.411 -2.369 NBF D5W 32 D5W H1 H1 H 0 1 N N N -42.370 -3.036 155.491 5.672 0.754 2.134 H1 D5W 33 D5W H2 H2 H 0 1 N N N -41.940 -4.253 153.380 7.997 0.612 1.264 H2 D5W 34 D5W H3 H3 H 0 1 N N N -44.495 -4.475 162.394 -3.300 0.134 2.127 H3 D5W 35 D5W H4 H4 H 0 1 N N N -47.318 -5.409 165.496 -4.508 -3.640 0.546 H4 D5W 36 D5W H5 H5 H 0 1 N N N -44.999 -1.839 165.753 -3.895 -0.326 -2.071 H5 D5W 37 D5W H6 H6 H 0 1 N N N -42.789 -1.880 164.227 -3.298 2.038 0.733 H6 D5W 38 D5W H8 H8 H 0 1 N N N -43.178 1.382 162.804 -5.672 2.498 0.072 H8 D5W 39 D5W H9 H9 H 0 1 N N N -42.281 0.367 163.985 -6.113 2.316 -1.643 H9 D5W 40 D5W H10 H10 H 0 1 N N N -42.141 0.035 162.225 -5.703 0.882 -0.673 H10 D5W 41 D5W H11 H11 H 0 1 N N N -45.846 -0.615 164.143 -2.711 3.563 -1.836 H11 D5W 42 D5W H12 H12 H 0 1 N N N -44.499 0.167 165.039 -4.421 3.914 -2.189 H12 D5W 43 D5W H13 H13 H 0 1 N N N -45.283 1.024 163.669 -3.810 4.047 -0.522 H13 D5W 44 D5W H14 H14 H 0 1 N N N -44.303 -2.624 160.988 -0.951 1.544 1.179 H14 D5W 45 D5W H15 H15 H 0 1 N N N -41.657 -3.578 160.098 0.679 1.178 -1.257 H15 D5W 46 D5W H16 H16 H 0 1 N N N -43.717 -4.972 160.263 2.296 2.904 -0.344 H16 D5W 47 D5W H17 H17 H 0 1 N N N -45.355 -3.409 159.231 -0.505 3.959 -0.933 H17 D5W 48 D5W H18 H18 H 0 1 N N N -44.587 -3.709 157.635 1.035 4.807 -1.209 H18 D5W 49 D5W H19 H19 H 0 1 N N N -45.372 -5.059 158.522 0.626 3.368 -2.173 H19 D5W 50 D5W H20 H20 H 0 1 N N N -42.070 -4.913 157.737 1.289 4.563 1.270 H20 D5W 51 D5W H21 H21 H 0 1 N N N -43.343 -6.151 158.007 -0.078 3.445 1.493 H21 D5W 52 D5W H22 H22 H 0 1 N N N -41.120 -7.004 158.604 1.856 3.290 3.205 H22 D5W 53 D5W H23 H23 H 0 1 N N N -40.908 -5.662 159.779 1.312 1.767 2.461 H23 D5W 54 D5W H24 H24 H 0 1 N N N -42.182 -6.900 160.050 2.801 2.556 1.888 H24 D5W 55 D5W H25 H25 H 0 1 N N N -40.503 -3.050 158.432 3.184 0.875 -0.327 H25 D5W 56 D5W H26 H26 H 0 1 N N N -39.625 -1.075 157.296 3.041 -1.574 1.073 H26 D5W 57 D5W H27 H27 H 0 1 N N N -41.305 -0.708 156.778 3.490 -0.294 2.226 H27 D5W 58 D5W H28 H28 H 0 1 N N N -36.776 -2.398 153.896 6.043 -2.933 -2.397 H28 D5W 59 D5W H29 H29 H 0 1 N N N -36.424 -3.381 151.922 8.244 -2.985 -3.121 H29 D5W 60 # 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 D5W NBF CBE DOUB N N 1 D5W N1 C6 DOUB Y N 2 D5W N1 C2 SING Y N 3 D5W CBE C2 SING N N 4 D5W C6 C5 SING Y N 5 D5W C2 N3 DOUB Y N 6 D5W C5 C4 DOUB Y N 7 D5W N3 C4 SING Y N 8 D5W C4 CAX SING N N 9 D5W CAX NAF SING N N 10 D5W NAF C SING N N 11 D5W O C DOUB N N 12 D5W CG1 CD1 SING N N 13 D5W CG1 CB SING N N 14 D5W CG2 CB SING N N 15 D5W C CA SING N N 16 D5W CB CA SING N N 17 D5W CA N SING N N 18 D5W N CAG SING N N 19 D5W CAG OAQ DOUB N N 20 D5W CAG CAH SING N N 21 D5W CAW NAU SING N N 22 D5W NAU CAH SING N N 23 D5W NAU CAV SING N N 24 D5W CLA CAK SING N N 25 D5W CAJ CAK DOUB Y N 26 D5W CAJ CAI SING Y N 27 D5W CAH CAI SING N N 28 D5W CAK CAL SING Y N 29 D5W CAI CAN DOUB Y N 30 D5W CAL CAM DOUB Y N 31 D5W CAN CAM SING Y N 32 D5W CAM CLB SING N N 33 D5W C5 H1 SING N N 34 D5W C6 H2 SING N N 35 D5W CAJ H3 SING N N 36 D5W CAL H4 SING N N 37 D5W CAN H5 SING N N 38 D5W CAH H6 SING N N 39 D5W CAW H8 SING N N 40 D5W CAW H9 SING N N 41 D5W CAW H10 SING N N 42 D5W CAV H11 SING N N 43 D5W CAV H12 SING N N 44 D5W CAV H13 SING N N 45 D5W N H14 SING N N 46 D5W CA H15 SING N N 47 D5W CB H16 SING N N 48 D5W CG2 H17 SING N N 49 D5W CG2 H18 SING N N 50 D5W CG2 H19 SING N N 51 D5W CG1 H20 SING N N 52 D5W CG1 H21 SING N N 53 D5W CD1 H22 SING N N 54 D5W CD1 H23 SING N N 55 D5W CD1 H24 SING N N 56 D5W NAF H25 SING N N 57 D5W CAX H26 SING N N 58 D5W CAX H27 SING N N 59 D5W CBE H28 SING N N 60 D5W NBF H29 SING N N 61 # 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 D5W InChI InChI 1.03 "InChI=1S/C22H28Cl2N6O2/c1-5-13(2)19(21(31)27-12-17-6-7-26-18(11-25)28-17)29-22(32)20(30(3)4)14-8-15(23)10-16(24)9-14/h6-11,13,19-20,25H,5,12H2,1-4H3,(H,27,31)(H,29,32)/b25-11-/t13-,19-,20-/m0/s1" D5W InChIKey InChI 1.03 XBUAFLLXSYLZPV-BFFNQEOMSA-N D5W SMILES_CANONICAL CACTVS 3.385 "CC[C@H](C)[C@H](NC(=O)[C@@H](N(C)C)c1cc(Cl)cc(Cl)c1)C(=O)NCc2ccnc(C=N)n2" D5W SMILES CACTVS 3.385 "CC[CH](C)[CH](NC(=O)[CH](N(C)C)c1cc(Cl)cc(Cl)c1)C(=O)NCc2ccnc(C=N)n2" D5W SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "[H]/N=C\c1nccc(n1)CNC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](c2cc(cc(c2)Cl)Cl)N(C)C" D5W SMILES "OpenEye OEToolkits" 2.0.6 "CCC(C)C(C(=O)NCc1ccnc(n1)C=N)NC(=O)C(c2cc(cc(c2)Cl)Cl)N(C)C" # 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 D5W "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S},3~{S})-2-[[(2~{S})-2-[3,5-bis(chloranyl)phenyl]-2-(dimethylamino)ethanoyl]amino]-~{N}-[[2-(iminomethyl)pyrimidin-4-yl]methyl]-3-methyl-pentanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site D5W "Create component" 2017-12-26 RCSB D5W "Initial release" 2018-08-15 RCSB #