data_HJ5 # _chem_comp.id HJ5 _chem_comp.name "[(1~{R})-1-[[(2~{S})-2-[[(2~{S})-1-azaniumyl-1-oxidanylidene-3-phenyl-propan-2-yl]carbamoyl]pent-4-ynyl]-oxidanyl-phosphoryl]-3-phenyl-propyl]azanium" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H32 N3 O4 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 2 _chem_comp.pdbx_initial_date 2018-12-07 _chem_comp.pdbx_modified_date 2019-04-05 _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 457.502 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HJ5 _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 6Q4R _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 HJ5 C1 C1 C 0 1 N N R -618.195 377.633 453.050 -3.184 -1.527 -1.237 C1 HJ5 1 HJ5 C2 C2 C 0 1 N N N -619.474 377.094 453.717 -4.569 -1.119 -0.731 C2 HJ5 2 HJ5 C3 C3 C 0 1 N N N -620.474 376.561 452.670 -4.685 0.406 -0.738 C3 HJ5 3 HJ5 C14 C4 C 0 1 N N N -617.893 379.369 455.430 -0.255 -1.302 -0.753 C14 HJ5 4 HJ5 C15 C5 C 0 1 N N S -617.029 379.910 456.561 0.811 -0.810 0.228 C15 HJ5 5 HJ5 C16 C6 C 0 1 N N N -616.181 381.081 456.077 0.804 -1.697 1.475 C16 HJ5 6 HJ5 C17 C7 C 0 1 N N N -615.236 381.494 457.110 1.745 -1.153 2.468 C17 HJ5 7 HJ5 C20 C8 C 0 1 N N N -617.963 380.434 457.620 2.166 -0.877 -0.428 C20 HJ5 8 HJ5 C21 C9 C 0 1 N N N -614.402 381.904 457.991 2.496 -0.720 3.260 C21 HJ5 9 HJ5 C24 C10 C 0 1 N N S -618.752 380.368 459.929 4.581 -0.555 -0.387 C24 HJ5 10 HJ5 C25 C11 C 0 1 N N N -619.390 379.114 460.521 5.518 0.457 0.275 C25 HJ5 11 HJ5 C26 C12 C 0 1 Y N N -620.196 378.369 459.471 5.016 1.854 0.012 C26 HJ5 12 HJ5 C27 C13 C 0 1 Y N N -619.630 377.335 458.734 4.130 2.447 0.892 C27 HJ5 13 HJ5 C28 C14 C 0 1 Y N N -620.388 376.685 457.769 3.669 3.727 0.650 C28 HJ5 14 HJ5 C29 C15 C 0 1 Y N N -621.711 377.043 457.546 4.093 4.415 -0.472 C29 HJ5 15 HJ5 C30 C16 C 0 1 Y N N -622.270 378.069 458.287 4.979 3.822 -1.351 C30 HJ5 16 HJ5 C31 C17 C 0 1 Y N N -621.515 378.724 459.241 5.445 2.543 -1.107 C31 HJ5 17 HJ5 C32 C18 C 0 1 N N N -618.064 381.144 461.020 5.148 -1.942 -0.229 C32 HJ5 18 HJ5 C4 C19 C 0 1 Y N N -621.801 376.255 453.315 -6.050 0.808 -0.240 C4 HJ5 19 HJ5 C5 C20 C 0 1 Y N N -622.720 377.272 453.516 -6.255 1.030 1.109 C5 HJ5 20 HJ5 C6 C21 C 0 1 Y N N -623.940 377.000 454.130 -7.506 1.398 1.566 C6 HJ5 21 HJ5 C7 C22 C 0 1 Y N N -624.256 375.703 454.527 -8.552 1.546 0.675 C7 HJ5 22 HJ5 C8 C23 C 0 1 Y N N -623.336 374.689 454.323 -8.347 1.325 -0.674 C8 HJ5 23 HJ5 C9 C24 C 0 1 Y N N -622.121 374.973 453.717 -7.094 0.961 -1.132 C9 HJ5 24 HJ5 N10 N1 N 1 1 N N N -617.406 376.521 452.510 -3.072 -2.992 -1.231 N10 HJ5 25 HJ5 N23 N2 N 0 1 N N N -617.828 380.004 458.865 3.264 -0.490 0.252 N23 HJ5 26 HJ5 N34 N3 N 1 1 N N N -618.670 382.301 461.553 6.405 -2.248 -0.760 N34 HJ5 27 HJ5 O12 O1 O 0 1 N N N -615.961 379.126 453.443 -2.095 -1.319 1.229 O12 HJ5 28 HJ5 O13 O2 O 0 1 N N N -616.276 377.227 454.882 -2.028 0.790 -0.157 O13 HJ5 29 HJ5 O22 O3 O 0 1 N N N -618.835 381.207 457.290 2.269 -1.278 -1.568 O22 HJ5 30 HJ5 O33 O4 O 0 1 N N N -616.988 380.785 461.457 4.517 -2.790 0.356 O33 HJ5 31 HJ5 P11 P1 P 0 1 N N N -617.012 378.371 454.198 -1.906 -0.816 -0.150 P11 HJ5 32 HJ5 H1 H1 H 0 1 N N N -618.435 378.384 452.283 -3.044 -1.157 -2.253 H1 HJ5 33 HJ5 H22 H2 H 0 1 N N N -619.950 377.906 454.286 -5.333 -1.545 -1.382 H22 HJ5 34 HJ5 H2 H3 H 0 1 N N N -619.203 376.277 454.402 -4.709 -1.490 0.284 H2 HJ5 35 HJ5 H32 H4 H 0 1 N N N -620.070 375.642 452.219 -3.921 0.832 -0.088 H32 HJ5 36 HJ5 H3 H5 H 0 1 N N N -620.618 377.321 451.888 -4.546 0.777 -1.754 H3 HJ5 37 HJ5 H141 H6 H 0 0 N N N -618.350 380.225 454.911 -0.081 -0.857 -1.732 H141 HJ5 38 HJ5 H14 H7 H 0 1 N N N -618.682 378.744 455.873 -0.203 -2.388 -0.832 H14 HJ5 39 HJ5 H15 H8 H 0 1 N N N -616.388 379.115 456.968 0.596 0.220 0.513 H15 HJ5 40 HJ5 H16 H9 H 0 1 N N N -615.624 380.777 455.179 -0.199 -1.719 1.900 H16 HJ5 41 HJ5 H161 H10 H 0 0 N N N -616.840 381.927 455.831 1.107 -2.708 1.204 H161 HJ5 42 HJ5 H21 H11 H 0 1 N N N -613.712 382.243 458.720 3.167 -0.333 3.969 H21 HJ5 43 HJ5 H24 H12 H 0 1 N N N -619.553 380.994 459.510 4.483 -0.321 -1.447 H24 HJ5 44 HJ5 H251 H13 H 0 0 N N N -620.056 379.404 461.347 5.547 0.278 1.349 H251 HJ5 45 HJ5 H25 H14 H 0 1 N N N -618.598 378.453 460.903 6.521 0.348 -0.139 H25 HJ5 46 HJ5 H27 H15 H 0 1 N N N -618.607 377.039 458.911 3.798 1.910 1.768 H27 HJ5 47 HJ5 H28 H16 H 0 1 N N N -619.944 375.892 457.185 2.977 4.191 1.338 H28 HJ5 48 HJ5 H29 H17 H 0 1 N N N -622.298 376.526 456.801 3.733 5.415 -0.661 H29 HJ5 49 HJ5 H30 H18 H 0 1 N N N -623.297 378.358 458.120 5.311 4.359 -2.228 H30 HJ5 50 HJ5 H31 H19 H 0 1 N N N -621.959 379.524 459.815 6.137 2.080 -1.794 H31 HJ5 51 HJ5 H5 H20 H 0 1 N N N -622.490 378.277 453.196 -5.438 0.914 1.806 H5 HJ5 52 HJ5 H6 H21 H 0 1 N N N -624.646 377.800 454.299 -7.667 1.570 2.620 H6 HJ5 53 HJ5 H7 H22 H 0 1 N N N -625.209 375.491 454.989 -9.530 1.834 1.032 H7 HJ5 54 HJ5 H8 H23 H 0 1 N N N -623.563 373.680 454.635 -9.164 1.440 -1.371 H8 HJ5 55 HJ5 H9 H24 H 0 1 N N N -621.411 374.175 453.556 -6.932 0.793 -2.187 H9 HJ5 56 HJ5 HN12 H25 H 0 0 N N N -617.948 376.026 451.831 -3.780 -3.386 -1.833 HN12 HJ5 57 HJ5 HN10 H26 H 0 0 N N N -616.578 376.878 452.079 -2.159 -3.261 -1.565 HN10 HJ5 58 HJ5 HN11 H27 H 0 0 N N N -617.154 375.900 453.252 -3.201 -3.335 -0.291 HN11 HJ5 59 HJ5 HN23 H28 H 0 0 N N N -617.059 379.404 459.083 3.182 -0.170 1.163 HN23 HJ5 60 HJ5 HN31 H29 H 0 0 N N N -618.084 382.687 462.265 6.787 -1.431 -1.211 HN31 HJ5 61 HJ5 HN32 H30 H 0 0 N N N -618.798 382.975 460.826 7.021 -2.542 -0.017 HN32 HJ5 62 HJ5 H4 H31 H 0 1 N N N -615.352 377.271 454.667 -1.914 1.189 -1.030 H4 HJ5 63 HJ5 HN33 H32 H 0 0 N N N -619.558 382.061 461.946 6.312 -2.993 -1.434 HN33 HJ5 64 # # 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 HJ5 N10 C1 SING N N 1 HJ5 C3 C4 SING N N 2 HJ5 C3 C2 SING N N 3 HJ5 C1 C2 SING N N 4 HJ5 C1 P11 SING N N 5 HJ5 C4 C5 DOUB Y N 6 HJ5 C4 C9 SING Y N 7 HJ5 O12 P11 DOUB N N 8 HJ5 C5 C6 SING Y N 9 HJ5 C9 C8 DOUB Y N 10 HJ5 C6 C7 DOUB Y N 11 HJ5 P11 O13 SING N N 12 HJ5 P11 C14 SING N N 13 HJ5 C8 C7 SING Y N 14 HJ5 C14 C15 SING N N 15 HJ5 C16 C15 SING N N 16 HJ5 C16 C17 SING N N 17 HJ5 C15 C20 SING N N 18 HJ5 C17 C21 TRIP N N 19 HJ5 O22 C20 DOUB N N 20 HJ5 C29 C28 DOUB Y N 21 HJ5 C29 C30 SING Y N 22 HJ5 C20 N23 SING N N 23 HJ5 C28 C27 SING Y N 24 HJ5 C30 C31 DOUB Y N 25 HJ5 C27 C26 DOUB Y N 26 HJ5 N23 C24 SING N N 27 HJ5 C31 C26 SING Y N 28 HJ5 C26 C25 SING N N 29 HJ5 C24 C25 SING N N 30 HJ5 C24 C32 SING N N 31 HJ5 C32 O33 DOUB N N 32 HJ5 C32 N34 SING N N 33 HJ5 C1 H1 SING N N 34 HJ5 C2 H22 SING N N 35 HJ5 C2 H2 SING N N 36 HJ5 C3 H32 SING N N 37 HJ5 C3 H3 SING N N 38 HJ5 C14 H141 SING N N 39 HJ5 C14 H14 SING N N 40 HJ5 C15 H15 SING N N 41 HJ5 C16 H16 SING N N 42 HJ5 C16 H161 SING N N 43 HJ5 C21 H21 SING N N 44 HJ5 C24 H24 SING N N 45 HJ5 C25 H251 SING N N 46 HJ5 C25 H25 SING N N 47 HJ5 C27 H27 SING N N 48 HJ5 C28 H28 SING N N 49 HJ5 C29 H29 SING N N 50 HJ5 C30 H30 SING N N 51 HJ5 C31 H31 SING N N 52 HJ5 C5 H5 SING N N 53 HJ5 C6 H6 SING N N 54 HJ5 C7 H7 SING N N 55 HJ5 C8 H8 SING N N 56 HJ5 C9 H9 SING N N 57 HJ5 N10 HN10 SING N N 58 HJ5 N10 HN11 SING N N 59 HJ5 N23 HN23 SING N N 60 HJ5 N34 HN31 SING N N 61 HJ5 N34 HN32 SING N N 62 HJ5 O13 H4 SING N N 63 HJ5 N34 HN33 SING N N 64 HJ5 HN12 N10 SING N N 65 # # 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 HJ5 InChI InChI 1.03 "InChI=1S/C24H30N3O4P/c1-2-9-20(17-32(30,31)22(25)15-14-18-10-5-3-6-11-18)24(29)27-21(23(26)28)16-19-12-7-4-8-13-19/h1,3-8,10-13,20-22H,9,14-17,25H2,(H2,26,28)(H,27,29)(H,30,31)/p+2/t20-,21+,22-/m1/s1" HJ5 InChIKey InChI 1.03 QCPJTEUURKCRNT-BHIFYINESA-P HJ5 SMILES_CANONICAL CACTVS 3.385 "[NH3+][C@@H](CCc1ccccc1)[P](O)(=O)C[C@@H](CC#C)C(=O)N[C@@H](Cc2ccccc2)C([NH3+])=O" HJ5 SMILES CACTVS 3.385 "[NH3+][CH](CCc1ccccc1)[P](O)(=O)C[CH](CC#C)C(=O)N[CH](Cc2ccccc2)C([NH3+])=O" HJ5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C#CC[C@H](CP(=O)([C@H](CCc1ccccc1)[NH3+])O)C(=O)N[C@@H](Cc2ccccc2)C(=O)[NH3+]" HJ5 SMILES "OpenEye OEToolkits" 2.0.6 "C#CCC(CP(=O)(C(CCc1ccccc1)[NH3+])O)C(=O)NC(Cc2ccccc2)C(=O)[NH3+]" # _pdbx_chem_comp_identifier.comp_id HJ5 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "[(1~{R})-1-[[(2~{S})-2-[[(2~{S})-1-azaniumyl-1-oxidanylidene-3-phenyl-propan-2-yl]carbamoyl]pent-4-ynyl]-oxidanyl-phosphoryl]-3-phenyl-propyl]azanium" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HJ5 "Create component" 2018-12-07 EBI HJ5 "Other modification" 2018-12-10 EBI HJ5 "Initial release" 2019-04-10 RCSB ##