data_N02 # _chem_comp.id N02 _chem_comp.name "(1S,2S)-2-{[N-({[1-(tert-butoxycarbonyl)-4-ethylpiperidin-4-yl]oxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H46 N4 O10 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "bound form" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-07-28 _chem_comp.pdbx_modified_date 2021-03-01 _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 606.729 _chem_comp.one_letter_code ? _chem_comp.three_letter_code N02 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 5WKM _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 N02 C02 C1 C 0 1 N N N -21.558 -5.668 2.006 -1.373 -1.332 0.317 C02 N02 1 N02 C04 C2 C 0 1 N N S -20.934 -3.278 1.855 1.033 -0.949 0.285 C04 N02 2 N02 C05 C3 C 0 1 N N N -20.989 -2.161 0.809 1.649 -2.331 0.513 C05 N02 3 N02 C06 C4 C 0 1 N N N -20.496 -2.586 -0.588 0.768 -3.130 1.476 C06 N02 4 N02 C07 C5 C 0 1 N N N -18.970 -2.708 -0.630 1.315 -4.553 1.607 C07 N02 5 N02 C08 C6 C 0 1 N N N -20.981 -1.624 -1.674 0.771 -2.454 2.849 C08 N02 6 N02 C09 C7 C 0 1 N N N -21.425 -2.771 3.218 1.962 -0.120 -0.564 C09 N02 7 N02 C11 C8 C 0 1 N N S -21.029 -1.483 5.358 4.113 0.953 -0.961 C11 N02 8 N02 C12 C9 C 0 1 N N N -20.390 -2.304 6.498 5.170 1.609 -0.070 C12 N02 9 N02 C13 C10 C 0 1 N N S -20.852 -3.759 6.526 4.497 2.623 0.858 C13 N02 10 N02 C14 C11 C 0 1 N N N -20.099 -4.509 7.704 5.524 3.291 1.746 C14 N02 11 N02 C16 C12 C 0 1 N N N -22.480 -4.864 7.780 4.148 4.993 0.968 C16 N02 12 N02 C17 C13 C 0 1 N N N -22.343 -3.838 6.883 3.889 3.786 0.040 C17 N02 13 N02 C19 C14 C 0 1 N N S -20.700 0.004 5.443 4.800 0.055 -1.991 C19 N02 14 N02 C23 C15 C 0 1 N N N -22.263 -7.909 2.317 -3.699 -1.830 0.507 C23 N02 15 N02 N03 N1 N 0 1 N N N -21.807 -4.356 1.459 -0.255 -1.095 -0.397 N03 N02 16 N02 N10 N2 N 0 1 N N N -20.559 -1.961 4.071 3.211 0.147 -0.135 N10 N02 17 N02 N15 N3 N 0 1 N N N -21.057 -5.142 8.442 5.309 4.617 1.785 N15 N02 18 N02 O01 O1 O 0 1 N N N -20.738 -5.807 2.867 -1.312 -1.426 1.527 O01 N02 19 N02 O18 O2 O 0 1 N N N -18.925 -4.498 7.891 6.412 2.713 2.337 O18 N02 20 N02 O20 O3 O 0 1 N N N -21.139 0.876 6.440 5.765 0.818 -2.719 O20 N02 21 N02 O21 O4 O 0 1 N N N -22.513 -3.042 3.587 1.584 0.308 -1.635 O21 N02 22 N02 O22 O5 O 0 1 N N N -22.292 -6.754 1.505 -2.557 -1.461 -0.310 O22 N02 23 N02 H1 H1 H 0 1 N N N -19.898 -3.635 1.952 0.882 -0.456 1.246 H1 N02 24 N02 H2 H2 H 0 1 N N N -20.361 -1.328 1.159 1.718 -2.859 -0.438 H2 N02 25 N02 H3 H3 H 0 1 N N N -22.032 -1.822 0.720 2.646 -2.219 0.940 H3 N02 26 N02 H4 H4 H 0 1 N N N -20.919 -3.578 -0.804 -0.251 -3.166 1.091 H4 N02 27 N02 H5 H5 H 0 1 N N N -18.635 -3.402 0.155 2.334 -4.517 1.991 H5 N02 28 N02 H6 H6 H 0 1 N N N -18.660 -3.090 -1.614 0.687 -5.121 2.293 H6 N02 29 N02 H7 H7 H 0 1 N N N -18.518 -1.719 -0.462 1.312 -5.034 0.628 H7 N02 30 N02 H8 H8 H 0 1 N N N -22.077 -1.546 -1.632 1.791 -2.418 3.234 H8 N02 31 N02 H9 H9 H 0 1 N N N -20.536 -0.631 -1.510 0.382 -1.440 2.756 H9 N02 32 N02 H10 H10 H 0 1 N N N -20.678 -2.003 -2.661 0.144 -3.023 3.535 H10 N02 33 N02 H11 H11 H 0 1 N N N -22.121 -1.603 5.417 3.541 1.726 -1.475 H11 N02 34 N02 H12 H12 H 0 1 N N N -19.298 -2.287 6.371 5.668 0.845 0.526 H12 N02 35 N02 H13 H13 H 0 1 N N N -20.655 -1.835 7.457 5.904 2.119 -0.693 H13 N02 36 N02 H14 H14 H 0 1 N N N -20.650 -4.257 5.566 3.729 2.136 1.459 H14 N02 37 N02 H15 H15 H 0 1 N N N -23.204 -4.583 8.559 4.375 5.881 0.378 H15 N02 38 N02 H16 H16 H 0 1 N N N -22.832 -5.768 7.261 3.282 5.174 1.605 H16 N02 39 N02 H17 H17 H 0 1 N N N -22.675 -2.892 7.336 4.408 3.906 -0.911 H17 N02 40 N02 H18 H18 H 0 1 N N N -22.938 -4.041 5.981 2.821 3.636 -0.116 H18 N02 41 N02 H19 H19 H 0 1 N N N -20.978 0.437 4.471 4.056 -0.342 -2.681 H19 N02 42 N02 H24 H24 H 0 1 N N N -22.563 -4.199 0.824 -0.303 -1.020 -1.363 H24 N02 43 N02 H25 H25 H 0 1 N N N -19.634 -1.734 3.765 3.513 -0.195 0.721 H25 N02 44 N02 H26 H26 H 0 1 N N N -20.893 -5.690 9.262 5.850 5.245 2.288 H26 N02 45 N02 H27 H27 H 0 1 N N N -20.800 1.747 6.271 6.460 1.203 -2.168 H27 N02 46 N02 S1 S1 S 0 1 N N N ? ? ? 5.630 -1.316 -1.141 S1 N02 47 N02 O2 O6 O 0 1 N N N ? ? ? 6.659 -0.827 -0.293 O2 N02 48 N02 O3 O7 O 0 1 N N N ? ? ? 4.677 -2.259 -0.669 O3 N02 49 N02 O1 O8 O 0 1 N N N ? ? ? 6.372 -2.054 -2.246 O1 N02 50 N02 H29 H29 H 0 1 N Y N ? ? ? 6.870 -2.824 -1.938 H29 N02 51 N02 C1 C16 C 0 1 N N N ? ? ? -3.946 -0.746 1.559 C1 N02 52 N02 C2 C17 C 0 1 N N N ? ? ? -4.194 0.593 0.857 C2 N02 53 N02 N1 N4 N 0 1 N N N ? ? ? -5.291 0.426 -0.106 N1 N02 54 N02 C4 C19 C 0 1 N N N ? ? ? -5.196 -0.647 -1.105 C4 N02 55 N02 C5 C20 C 0 1 N N N ? ? ? -4.937 -1.973 -0.381 C5 N02 56 N02 C6 C21 C 0 1 N N N ? ? ? -3.417 -3.162 1.205 C6 N02 57 N02 H22 H22 H 0 1 N N N ? ? ? -4.818 -1.011 2.157 H22 N02 58 N02 H23 H23 H 0 1 N N N ? ? ? -3.072 -0.661 2.206 H23 N02 59 N02 H30 H30 H 0 1 N N N ? ? ? -4.467 1.347 1.595 H30 N02 60 N02 H31 H31 H 0 1 N N N ? ? ? -3.290 0.903 0.332 H31 N02 61 N02 C3 C22 C 0 1 N N N ? ? ? -6.363 1.242 -0.074 C3 N02 62 N02 H34 H34 H 0 1 N N N ? ? ? -6.131 -0.712 -1.661 H34 N02 63 N02 H35 H35 H 0 1 N N N ? ? ? -4.375 -0.438 -1.790 H35 N02 64 N02 H36 H36 H 0 1 N N N ? ? ? -4.769 -2.761 -1.115 H36 N02 65 N02 H37 H37 H 0 1 N N N ? ? ? -5.800 -2.226 0.235 H37 N02 66 N02 C7 C23 C 0 1 N N N ? ? ? -3.119 -4.235 0.155 C7 N02 67 N02 O4 O9 O 0 1 N N N ? ? ? -6.429 2.126 0.757 O4 N02 68 N02 O5 O10 O 0 1 N N N ? ? ? -7.361 1.077 -0.963 O5 N02 69 N02 C8 C24 C 0 1 N N N ? ? ? -8.484 1.992 -0.869 C8 N02 70 N02 C9 C25 C 0 1 N N N ? ? ? -7.991 3.427 -1.065 C9 N02 71 N02 C10 C26 C 0 1 N N N ? ? ? -9.510 1.653 -1.952 C10 N02 72 N02 C15 C27 C 0 1 N N N ? ? ? -9.136 1.861 0.509 C15 N02 73 N02 H21 H21 H 0 1 N N N ? ? ? -2.556 -3.051 1.865 H21 N02 74 N02 H32 H32 H 0 1 N N N ? ? ? -4.287 -3.458 1.790 H32 N02 75 N02 H33 H33 H 0 1 N N N ? ? ? -2.965 -5.194 0.649 H33 N02 76 N02 H38 H38 H 0 1 N N N ? ? ? -3.960 -4.312 -0.534 H38 N02 77 N02 H39 H39 H 0 1 N N N ? ? ? -2.220 -3.963 -0.398 H39 N02 78 N02 H40 H40 H 0 1 N N N ? ? ? -7.527 3.521 -2.047 H40 N02 79 N02 H41 H41 H 0 1 N N N ? ? ? -8.835 4.114 -0.995 H41 N02 80 N02 H42 H42 H 0 1 N N N ? ? ? -7.260 3.669 -0.294 H42 N02 81 N02 H43 H43 H 0 1 N N N ? ? ? -9.861 0.631 -1.812 H43 N02 82 N02 H44 H44 H 0 1 N N N ? ? ? -10.354 2.340 -1.882 H44 N02 83 N02 H45 H45 H 0 1 N N N ? ? ? -9.046 1.747 -2.934 H45 N02 84 N02 H46 H46 H 0 1 N N N ? ? ? -8.405 2.103 1.281 H46 N02 85 N02 H47 H47 H 0 1 N N N ? ? ? -9.979 2.548 0.579 H47 N02 86 N02 H48 H48 H 0 1 N N N ? ? ? -9.487 0.839 0.649 H48 N02 87 # # 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 N02 C08 C06 SING N N 1 N02 C07 C06 SING N N 2 N02 C06 C05 SING N N 3 N02 C05 C04 SING N N 4 N02 N03 C04 SING N N 5 N02 N03 C02 SING N N 6 N02 O22 C02 SING N N 7 N02 O22 C23 SING N N 8 N02 C04 C09 SING N N 9 N02 C02 O01 DOUB N N 10 N02 C09 O21 DOUB N N 11 N02 C09 N10 SING N N 12 N02 N10 C11 SING N N 13 N02 C11 C19 SING N N 14 N02 C11 C12 SING N N 15 N02 C19 O20 SING N N 16 N02 C12 C13 SING N N 17 N02 C13 C17 SING N N 18 N02 C13 C14 SING N N 19 N02 C17 C16 SING N N 20 N02 C14 O18 DOUB N N 21 N02 C14 N15 SING N N 22 N02 C16 N15 SING N N 23 N02 C04 H1 SING N N 24 N02 C05 H2 SING N N 25 N02 C05 H3 SING N N 26 N02 C06 H4 SING N N 27 N02 C07 H5 SING N N 28 N02 C07 H6 SING N N 29 N02 C07 H7 SING N N 30 N02 C08 H8 SING N N 31 N02 C08 H9 SING N N 32 N02 C08 H10 SING N N 33 N02 C11 H11 SING N N 34 N02 C12 H12 SING N N 35 N02 C12 H13 SING N N 36 N02 C13 H14 SING N N 37 N02 C16 H15 SING N N 38 N02 C16 H16 SING N N 39 N02 C17 H17 SING N N 40 N02 C17 H18 SING N N 41 N02 C19 H19 SING N N 42 N02 N03 H24 SING N N 43 N02 N10 H25 SING N N 44 N02 N15 H26 SING N N 45 N02 O20 H27 SING N N 46 N02 C19 S1 SING N N 47 N02 S1 O2 DOUB N N 48 N02 S1 O3 DOUB N N 49 N02 S1 O1 SING N N 50 N02 O1 H29 SING N N 51 N02 C23 C1 SING N N 52 N02 C1 C2 SING N N 53 N02 C2 N1 SING N N 54 N02 N1 C4 SING N N 55 N02 C4 C5 SING N N 56 N02 C5 C23 SING N N 57 N02 C23 C6 SING N N 58 N02 C1 H22 SING N N 59 N02 C1 H23 SING N N 60 N02 C2 H30 SING N N 61 N02 C2 H31 SING N N 62 N02 N1 C3 SING N N 63 N02 C4 H34 SING N N 64 N02 C4 H35 SING N N 65 N02 C5 H36 SING N N 66 N02 C5 H37 SING N N 67 N02 C6 C7 SING N N 68 N02 C3 O4 DOUB N N 69 N02 C3 O5 SING N N 70 N02 O5 C8 SING N N 71 N02 C8 C9 SING N N 72 N02 C8 C10 SING N N 73 N02 C8 C15 SING N N 74 N02 C6 H21 SING N N 75 N02 C6 H32 SING N N 76 N02 C7 H33 SING N N 77 N02 C7 H38 SING N N 78 N02 C7 H39 SING N N 79 N02 C9 H40 SING N N 80 N02 C9 H41 SING N N 81 N02 C9 H42 SING N N 82 N02 C10 H43 SING N N 83 N02 C10 H44 SING N N 84 N02 C10 H45 SING N N 85 N02 C15 H46 SING N N 86 N02 C15 H47 SING N N 87 N02 C15 H48 SING N N 88 # # 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 N02 SMILES ACDLabs 12.01 "C(=O)(NC(C(=O)NC(C(O)S(=O)(=O)O)CC1CCNC1=O)CC(C)C)OC2(CCN(CC2)C(=O)OC(C)(C)C)CC" N02 InChI InChI 1.03 "InChI=1S/C26H46N4O10S/c1-7-26(9-12-30(13-10-26)24(35)40-25(4,5)6)39-23(34)29-18(14-16(2)3)21(32)28-19(22(33)41(36,37)38)15-17-8-11-27-20(17)31/h16-19,22,33H,7-15H2,1-6H3,(H,27,31)(H,28,32)(H,29,34)(H,36,37,38)/t17-,18-,19-,22-/m0/s1" N02 InChIKey InChI 1.03 XQPCHNVZRFSEQT-OZIGNCPNSA-N N02 SMILES_CANONICAL CACTVS 3.385 "CCC1(CCN(CC1)C(=O)OC(C)(C)C)OC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@@H](O)[S](O)(=O)=O" N02 SMILES CACTVS 3.385 "CCC1(CCN(CC1)C(=O)OC(C)(C)C)OC(=O)N[CH](CC(C)C)C(=O)N[CH](C[CH]2CCNC2=O)[CH](O)[S](O)(=O)=O" N02 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCC1(CCN(CC1)C(=O)OC(C)(C)C)OC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@@H](O)S(=O)(=O)O" N02 SMILES "OpenEye OEToolkits" 2.0.6 "CCC1(CCN(CC1)C(=O)OC(C)(C)C)OC(=O)NC(CC(C)C)C(=O)NC(CC2CCNC2=O)C(O)S(=O)(=O)O" # # 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 N02 "SYSTEMATIC NAME" ACDLabs 12.01 "(1S,2S)-2-{[N-({[1-(tert-butoxycarbonyl)-4-ethylpiperidin-4-yl]oxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid" N02 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(1~{S},2~{S})-2-[[(2~{S})-2-[[4-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxycarbonylamino]-4-methyl-pentanoyl]amino]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propane-1-sulfonic 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 N02 "Create component" 2017-07-28 RCSB N02 "Initial release" 2018-04-04 RCSB N02 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id N02 _pdbx_chem_comp_synonyms.name "bound form" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##