data_00L # _chem_comp.id 00L _chem_comp.name "(1S,7S)-7-amino-7-benzyl-N-[(1S)-4-carbamimidamido-1-{(1S)-1-hydroxy-2-oxo-2-[(2-phenylethyl)amino]ethyl}butyl]-8-oxohexahydro-1H-pyrazolo[1,2-a]pyridazine-1-carboxamide" _chem_comp.type peptide-like _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H42 N8 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms MOL-126 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-10-28 _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 578.706 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 00L _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 1A5G _chem_comp.pdbx_subcomponent_list "00U 00W PEA" _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 00L C1 C1 C 0 1 N N S 17.937 -13.014 20.946 -2.030 2.465 -0.935 C1 00U 1 00L N1 N1 N 0 1 N N N 19.103 -15.116 20.913 -3.125 3.524 0.820 N1 00U 2 00L O1 O1 O 0 1 N N N 16.383 -14.086 22.991 -3.271 0.137 -0.009 O1 00U 3 00L C2 C2 C 0 1 N N N 19.134 -12.930 19.992 -1.750 3.984 -1.034 C2 00U 4 00L N2 N2 N 0 1 N N N 18.177 -14.316 21.616 -2.944 2.308 0.208 N2 00U 5 00L O2 O2 O 0 1 N N N 16.015 -13.984 20.056 -0.599 1.096 0.349 O2 00U 6 00L C3 C3 C 0 1 N N N 20.046 -14.141 20.341 -2.941 4.564 -0.222 C3 00U 7 00L N3 N3 N 0 1 N N N 16.125 -16.739 23.251 -3.998 0.137 2.733 N3 00U 8 00L C4 C4 C 0 1 N N N 19.611 -16.200 21.799 -4.478 3.592 1.390 C4 00U 9 00L C5 C5 C 0 1 N N N 18.475 -17.005 22.491 -4.642 2.466 2.411 C5 00U 10 00L C6 C6 C 0 1 N N S 17.508 -16.158 23.278 -4.489 1.105 1.743 C6 00U 11 00L C7 C7 C 0 1 N N N 17.345 -14.749 22.644 -3.528 1.158 0.592 C7 00U 12 00L C8 C8 C 0 1 N N N 16.533 -12.894 20.382 -0.748 1.712 -0.685 C8 00U 13 00L C9 C9 C 0 1 N N N 17.760 -16.138 24.807 -5.855 0.645 1.229 C9 00U 14 00L C10 C10 C 0 1 Y N N 19.199 -15.764 25.178 -5.745 -0.762 0.700 C10 00U 15 00L C15 C15 C 0 1 Y N N 19.594 -14.437 25.448 -5.437 -0.977 -0.631 C11 00U 16 00L C14 C14 C 0 1 Y N N 20.911 -14.117 25.825 -5.331 -2.267 -1.116 C12 00U 17 00L C13 C13 C 0 1 Y N N 21.908 -15.091 25.840 -5.543 -3.342 -0.273 C13 00U 18 00L C12 C12 C 0 1 Y N N 21.534 -16.400 25.581 -5.856 -3.127 1.056 C14 00U 19 00L C11 C11 C 0 1 Y N N 20.205 -16.756 25.276 -5.957 -1.836 1.543 C15 00U 20 00L C C C 0 1 N N S 14.352 -10.910 18.450 2.607 1.622 -2.184 C 00W 21 00L N N N 0 1 N N N 15.803 -11.731 20.258 0.231 1.724 -1.610 N 00W 22 00L O O O 0 1 N N N 13.281 -10.534 17.859 2.337 1.457 -3.578 O 00W 23 00L CA CA C 0 1 N N S 14.388 -11.680 19.787 1.477 0.992 -1.368 CA 00W 24 00L CB CB C 0 1 N N N 13.455 -10.921 20.758 1.300 -0.469 -1.786 CB 00W 25 00L CD CD C 0 1 N N N 12.110 -11.337 22.837 0.080 -2.596 -1.304 CD 00W 26 00L NE NE N 0 1 N N N 11.372 -12.325 23.559 -0.918 -3.233 -0.441 NE 00W 27 00L CG CG C 0 1 N N N 12.915 -11.877 21.772 0.257 -1.135 -0.886 CG 00W 28 00L CZ CZ C 0 1 N N N 10.588 -12.152 24.586 -1.246 -4.555 -0.630 CZ 00W 29 00L O1X O1X O 0 1 N N N 16.514 -11.104 17.489 4.501 0.306 -2.684 OX 00W 30 00L C9X C9X C 0 1 N N N 15.377 -11.449 17.451 3.911 0.949 -1.842 CX 00W 31 00L NH1 NH1 N 0 1 N N N 10.439 -10.899 25.079 -0.669 -5.241 -1.576 NH1 00W 32 00L NH2 NH2 N 0 1 N N N 9.860 -13.136 25.120 -2.183 -5.153 0.179 NH2 00W 33 00L C1X C1X C 0 1 Y N N 14.281 -12.246 13.650 7.344 0.014 1.538 "C1'" PEA 34 00L C6X C6X C 0 1 Y N N 13.528 -13.327 14.132 8.537 0.689 1.362 "C6'" PEA 35 00L C5X C5X C 0 1 Y N N 12.216 -13.523 13.661 9.733 0.068 1.670 "C5'" PEA 36 00L C4X C4X C 0 1 Y N N 11.674 -12.623 12.700 9.736 -1.226 2.156 "C4'" PEA 37 00L C3X C3X C 0 1 Y N N 12.440 -11.524 12.256 8.543 -1.901 2.331 "C3'" PEA 38 00L C2X C2X C 0 1 Y N N 13.747 -11.309 12.747 7.346 -1.281 2.022 "C2'" PEA 39 00L C7X C7X C 0 1 N N N 15.727 -12.038 14.234 6.040 0.687 1.196 C2 PEA 40 00L C8X C8X C 0 1 N N N 15.710 -12.926 15.536 5.688 0.405 -0.267 C1 PEA 41 00L N1X N1X N 0 1 N N N 14.732 -12.347 16.493 4.421 1.060 -0.599 N PEA 42 00L H1 H1 H 0 1 N N N 17.916 -12.125 21.594 -2.504 2.109 -1.849 H1 00U 43 00L H2 H2 H 0 1 N N N 18.800 -12.985 18.945 -0.798 4.239 -0.568 H2 00U 44 00L H2A H2A H 0 1 N N N 19.676 -11.983 20.132 -1.780 4.322 -2.070 H2A 00U 45 00L H3 H3 H 0 1 N N N 20.550 -14.540 19.448 -3.831 4.654 -0.845 H3 00U 46 00L H3A H3A H 0 1 N N N 20.830 -13.864 21.061 -2.680 5.523 0.225 H3A 00U 47 00L HN3 HN3 H 0 1 N N N 15.508 -16.157 23.780 -3.886 -0.777 2.320 HN3 00U 48 00L HN3A HN3A H 0 0 N N N 15.804 -16.792 22.305 -3.136 0.453 3.151 HN3A 00U 49 00L H4 H4 H 0 1 N N N 20.204 -16.896 21.187 -4.619 4.554 1.882 H4 00U 50 00L H4A H4A H 0 1 N N N 20.235 -15.743 22.581 -5.215 3.474 0.596 H4A 00U 51 00L H5 H5 H 0 1 N N N 17.907 -17.529 21.709 -3.884 2.572 3.187 H5 00U 52 00L H5A H5A H 0 1 N N N 18.941 -17.720 23.185 -5.631 2.534 2.865 H5A 00U 53 00L H9 H9 H 0 1 N N N 17.085 -15.396 25.257 -6.577 0.670 2.046 H9 00U 54 00L H9A H9A H 0 1 N N N 17.553 -17.143 25.203 -6.186 1.309 0.431 H9A 00U 55 00L H15 H15 H 0 1 N N N 18.865 -13.645 25.363 -5.275 -0.137 -1.290 H11 00U 56 00L H14 H14 H 0 1 N N N 21.153 -13.103 26.107 -5.085 -2.435 -2.154 H12 00U 57 00L H13 H13 H 0 1 N N N 22.937 -14.834 26.046 -5.464 -4.350 -0.652 H13 00U 58 00L H12 H12 H 0 1 N N N 22.287 -17.174 25.614 -6.022 -3.966 1.715 H14 00U 59 00L H11 H11 H 0 1 N N N 19.952 -17.794 25.116 -6.202 -1.668 2.581 H15 00U 60 00L HN HN H 0 1 N N N 16.249 -10.869 20.498 0.112 2.216 -2.437 HN 00W 61 00L HA HA H 0 1 N N N 14.038 -12.720 19.703 1.725 1.038 -0.307 HA 00W 62 00L HB HB H 0 1 N N N 14.021 -10.126 21.266 0.965 -0.513 -2.822 HB 00W 63 00L HBA HBA H 0 1 N N N 12.623 -10.474 20.194 2.251 -0.993 -1.689 HBA 00W 64 00L HD HD H 0 1 N N N 11.392 -10.629 22.397 1.031 -3.119 -1.207 HD 00W 65 00L HDA HDA H 0 1 N N N 12.779 -10.826 23.545 -0.254 -2.639 -2.340 HDA 00W 66 00L HNE HNE H 0 1 N N N 11.469 -13.266 23.236 -1.348 -2.722 0.262 HNE 00W 67 00L HG HG H 0 1 N N N 12.284 -12.595 21.228 0.592 -1.092 0.151 HG 00W 68 00L HGA HGA H 0 1 N N N 13.781 -12.365 22.243 -0.694 -0.611 -0.982 HGA 00W 69 00L HNH1 HNH1 H 0 0 N N N 9.768 -10.865 25.820 -0.900 -6.174 -1.709 HNH1 00W 70 00L HNH2 HNH2 H 0 0 N N N 9.224 -12.939 25.866 -2.613 -4.642 0.883 HNH2 00W 71 00L HNHA HNHA H 0 0 N N N 9.951 -14.070 24.774 -2.414 -6.085 0.046 HNHA 00W 72 00L H41 H41 H 0 1 N Y N 14.604 -9.932 18.886 2.674 2.685 -1.951 H41 00W 73 00L H42 H42 H 0 1 N N N 13.505 -10.080 17.055 2.263 0.535 -3.858 H42 00W 74 00L H6X H6X H 0 1 N N N 13.952 -14.004 14.859 8.535 1.699 0.979 "H6'" PEA 75 00L H5X H5X H 0 1 N N N 11.625 -14.350 14.026 10.666 0.596 1.533 "H5'" PEA 76 00L H4X H4X H 0 1 N N N 10.679 -12.781 12.312 10.671 -1.710 2.398 "H4'" PEA 77 00L H3X H3X H 0 1 N N N 12.022 -10.840 11.533 8.545 -2.912 2.711 "H3'" PEA 78 00L H2X H2X H 0 1 N N N 14.321 -10.448 12.437 6.414 -1.808 2.160 "H2'" PEA 79 00L H7X H7X H 0 1 N N N 16.503 -12.366 13.527 5.250 0.300 1.840 H21 PEA 80 00L H7XA H7XA H 0 0 N N N 15.925 -10.981 14.464 6.136 1.763 1.345 H22 PEA 81 00L H8X H8X H 0 1 N N N 15.416 -13.955 15.281 5.592 -0.670 -0.416 H11 PEA 82 00L H8XA H8XA H 0 0 N N N 16.712 -12.939 15.990 6.478 0.793 -0.911 H12 PEA 83 00L HN1X HN1X H 0 0 N N N 13.752 -12.547 16.483 3.949 1.574 0.075 HN1 PEA 84 # # 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 00L C CA SING N N 1 00L N C8 SING N N 2 00L N HN SING N N 3 00L O C SING N N 4 00L C1 N2 SING N N 5 00L C1 H1 SING N N 6 00L N1 N2 SING N N 7 00L N1 C4 SING N N 8 00L C2 C1 SING N N 9 00L C2 C3 SING N N 10 00L C2 H2 SING N N 11 00L C2 H2A SING N N 12 00L N2 C7 SING N N 13 00L O2 C8 DOUB N N 14 00L C3 N1 SING N N 15 00L C3 H3 SING N N 16 00L C3 H3A SING N N 17 00L N3 C6 SING N N 18 00L N3 HN3 SING N N 19 00L N3 HN3A SING N N 20 00L C4 C5 SING N N 21 00L C4 H4 SING N N 22 00L C4 H4A SING N N 23 00L C5 C6 SING N N 24 00L C5 H5 SING N N 25 00L C5 H5A SING N N 26 00L C6 C9 SING N N 27 00L C7 O1 DOUB N N 28 00L C7 C6 SING N N 29 00L C8 C1 SING N N 30 00L C9 C10 SING N N 31 00L C9 H9 SING N N 32 00L C9 H9A SING N N 33 00L CA N SING N N 34 00L CA CB SING N N 35 00L CA HA SING N N 36 00L CB CG SING N N 37 00L CB HB SING N N 38 00L CB HBA SING N N 39 00L CD NE SING N N 40 00L CD HD SING N N 41 00L CD HDA SING N N 42 00L NE CZ SING N N 43 00L NE HNE SING N N 44 00L CG CD SING N N 45 00L CG HG SING N N 46 00L CG HGA SING N N 47 00L CZ NH1 DOUB N N 48 00L CZ NH2 SING N N 49 00L C10 C11 DOUB Y N 50 00L C10 C15 SING Y N 51 00L C11 C12 SING Y N 52 00L C11 H11 SING N N 53 00L C12 C13 DOUB Y N 54 00L C12 H12 SING N N 55 00L C13 H13 SING N N 56 00L C14 C13 SING Y N 57 00L C14 H14 SING N N 58 00L C15 C14 DOUB Y N 59 00L C15 H15 SING N N 60 00L C1X C6X SING Y N 61 00L C1X C7X SING N N 62 00L N1X C9X SING N N 63 00L N1X HN1X SING N N 64 00L C2X C1X DOUB Y N 65 00L C2X H2X SING N N 66 00L C3X C2X SING Y N 67 00L C3X C4X DOUB Y N 68 00L C3X H3X SING N N 69 00L C4X C5X SING Y N 70 00L C4X H4X SING N N 71 00L C5X C6X DOUB Y N 72 00L C5X H5X SING N N 73 00L C6X H6X SING N N 74 00L C7X C8X SING N N 75 00L C7X H7X SING N N 76 00L C7X H7XA SING N N 77 00L C8X N1X SING N N 78 00L C8X H8X SING N N 79 00L C8X H8XA SING N N 80 00L C9X C SING N N 81 00L C9X O1X DOUB N N 82 00L NH1 HNH1 SING N N 83 00L NH2 HNH2 SING N N 84 00L NH2 HNHA SING N N 85 00L C H41 SING N N 86 00L O H42 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 00L SMILES ACDLabs 12.01 "O=C(NCCc1ccccc1)C(O)C(NC(=O)C3N2C(=O)C(N)(CCN2CC3)Cc4ccccc4)CCCNC(=[N@H])N" 00L InChI InChI 1.03 "InChI=1S/C30H42N8O4/c31-29(32)35-16-7-12-23(25(39)27(41)34-17-13-21-8-3-1-4-9-21)36-26(40)24-14-18-37-19-15-30(33,28(42)38(24)37)20-22-10-5-2-6-11-22/h1-6,8-11,23-25,39H,7,12-20,33H2,(H,34,41)(H,36,40)(H4,31,32,35)/t23-,24-,25-,30+/m0/s1" 00L InChIKey InChI 1.03 BCHJOEWNJFXZEK-DNHJLFCISA-N 00L SMILES_CANONICAL CACTVS 3.385 "NC(=N)NCCC[C@H](NC(=O)[C@@H]1CCN2CC[C@@](N)(Cc3ccccc3)C(=O)N12)[C@H](O)C(=O)NCCc4ccccc4" 00L SMILES CACTVS 3.385 "NC(=N)NCCC[CH](NC(=O)[CH]1CCN2CC[C](N)(Cc3ccccc3)C(=O)N12)[CH](O)C(=O)NCCc4ccccc4" 00L SMILES_CANONICAL "OpenEye OEToolkits" 1.7.5 "[H]/N=C(\N)/NCCC[C@@H]([C@@H](C(=O)NCCc1ccccc1)O)NC(=O)[C@@H]2CCN3N2C(=O)[C@@](CC3)(Cc4ccccc4)N" 00L SMILES "OpenEye OEToolkits" 1.7.5 "c1ccc(cc1)CCNC(=O)C(C(CCCNC(=N)N)NC(=O)C2CCN3N2C(=O)C(CC3)(Cc4ccccc4)N)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 00L "SYSTEMATIC NAME" ACDLabs 12.01 "(1S,7S)-7-amino-7-benzyl-N-{(2S,3S)-6-carbamimidamido-2-hydroxy-1-oxo-1-[(2-phenylethyl)amino]hexan-3-yl}-8-oxohexahydro-1H-pyrazolo[1,2-a]pyridazine-1-carboxamide" 00L "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(3S,6S,9S)-6-azanyl-N-[(2S,3S)-6-carbamimidamido-2-hydroxy-1-oxo-1-(phenethylamino)hexan-3-yl]-5-oxo-6-(phenylmethyl)-2,3,7,8-tetrahydro-1H-pyrazolo[1,2-a]pyridazine-3-carboxamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 00L "Create component" 2010-10-28 RCSB 00L "Modify subcomponent list" 2010-11-12 RCSB 00L "Modify aromatic_flag" 2011-06-04 RCSB 00L "Modify descriptor" 2011-06-04 RCSB 00L "Modify descriptor" 2012-01-05 RCSB 00L "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 00L _pdbx_chem_comp_synonyms.name MOL-126 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##