data_00N # _chem_comp.id 00N _chem_comp.name ;(1S,7S)-7-amino-7-benzyl-N-{(1S)-4-carbamimidamido-1-[(S)-hydroxy(1,3-thiazol-2-yl)methyl]butyl}-8-oxohexahydro-1H-pyra zolo[1,2-a]pyridazine-1-carboxamide ; _chem_comp.type peptide-like _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H34 N8 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms MOL-127 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-10-28 _chem_comp.pdbx_modified_date 2020-06-17 _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 514.644 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 00N _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 1A61 _chem_comp.pdbx_subcomponent_list "00U 00Y" _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 00N C1 C1 C 0 1 N N S 17.712 -13.019 21.153 -0.594 0.521 -1.723 C1 00U 1 00N N1 N1 N 0 1 N N N 18.710 -15.214 21.063 -2.739 1.400 -1.891 N1 00U 2 00N O1 O1 O 0 1 N N N 16.022 -14.022 23.236 -1.718 -1.281 0.097 O1 00U 3 00N C2 C2 C 0 1 N N N 18.636 -13.209 20.003 -0.582 1.624 -2.808 C2 00U 4 00N N2 N2 N 0 1 N N N 17.688 -14.422 21.728 -1.993 0.425 -1.275 N2 00U 5 00N O2 O2 O 0 1 N N N 15.956 -13.992 19.799 -0.179 1.093 0.528 O2 00U 6 00N C3 C3 C 0 1 N N N 19.696 -14.192 20.721 -2.087 1.684 -3.193 C3 00U 7 00N N3 N3 N 0 1 N N N 15.586 -16.555 23.345 -4.073 -0.399 1.406 N3 00U 8 00N C4 C4 C 0 1 N N N 19.063 -16.486 21.710 -4.112 0.917 -2.091 C4 00U 9 00N C5 C5 C 0 1 N N N 17.949 -17.091 22.595 -4.721 0.579 -0.731 C5 00U 10 00N C6 C6 C 0 1 N N S 17.012 -16.167 23.324 -3.934 -0.535 -0.050 C6 00U 11 00N C7 C7 C 0 1 N N N 16.912 -14.778 22.714 -2.478 -0.482 -0.408 C7 00U 12 00N C8 C8 C 0 1 N N N 16.445 -12.993 20.509 0.297 0.909 -0.572 C8 00U 13 00N C9 C9 C 0 1 N N N 17.672 -16.278 24.800 -4.506 -1.886 -0.482 C9 00U 14 00N C10 C10 C 0 1 Y N N 19.037 -15.615 25.165 -3.816 -2.990 0.279 C10 00U 15 00N C11 C11 C 0 1 Y N N 19.355 -14.288 25.428 -4.329 -3.420 1.488 C11 00U 16 00N C12 C12 C 0 1 Y N N 20.708 -13.943 25.740 -3.696 -4.432 2.186 C12 00U 17 00N C13 C13 C 0 1 Y N N 21.744 -14.883 25.723 -2.551 -5.013 1.675 C13 00U 18 00N C14 C14 C 0 1 Y N N 21.383 -16.210 25.473 -2.039 -4.583 0.465 C14 00U 19 00N C15 C15 C 0 1 Y N N 20.069 -16.597 25.135 -2.674 -3.575 -0.235 C15 00U 20 00N C C C 0 1 N N S 14.335 -10.594 18.750 2.495 2.953 0.504 C 00Y 21 00N N N N 0 1 N N N 15.326 -12.068 20.552 1.623 1.053 -0.765 N 00Y 22 00N O O O 0 1 N N N 13.431 -10.002 18.122 3.340 3.322 1.596 O 00Y 23 00N CA CA C 0 1 N N S 14.145 -11.348 20.042 2.489 1.431 0.355 CA 00Y 24 00N CB CB C 0 1 N N N 13.179 -10.750 21.051 3.913 0.939 0.086 CB 00Y 25 00N CD CD C 0 1 N N N 11.834 -11.271 23.049 5.353 -1.082 -0.207 CD 00Y 26 00N NE NE N 0 1 N N N 11.395 -12.304 23.970 5.367 -2.546 -0.231 NE 00Y 27 00N CG CG C 0 1 N N N 12.756 -11.850 21.999 3.929 -0.590 0.061 CG 00Y 28 00N CZ CZ C 0 1 N N N 10.532 -12.093 24.979 6.545 -3.218 -0.458 CZ 00Y 29 00N C1X C1X C 0 1 Y N N 15.243 -11.134 17.601 1.092 3.437 0.768 C1X 00Y 30 00N N1X N1X N 0 1 Y N N 16.619 -10.961 17.463 0.341 4.031 -0.096 N1X 00Y 31 00N S1X S1X S 0 1 Y N N 14.877 -12.062 16.105 0.264 3.272 2.255 S1X 00Y 32 00N C2X C2X C 0 1 Y N N 17.427 -11.397 16.370 -0.863 4.390 0.301 C2X 00Y 33 00N C3X C3X C 0 1 Y N N 16.537 -11.999 15.541 -1.144 4.080 1.571 C3X 00Y 34 00N NH1 NH1 N 0 1 N N N 10.213 -10.773 25.085 6.559 -4.521 -0.479 NH1 00Y 35 00N NH2 NH2 N 0 1 N N N 9.529 -12.989 25.203 7.709 -2.516 -0.661 NH2 00Y 36 00N H1 H1 H 0 1 N N N 17.942 -12.187 21.834 -0.268 -0.429 -2.148 H1 00U 37 00N H2 H2 H 0 1 N N N 18.152 -13.656 19.122 -0.245 2.575 -2.397 H2 00U 38 00N H2A H2A H 0 1 N N N 19.084 -12.271 19.642 0.029 1.329 -3.661 H2A 00U 39 00N H3 H3 H 0 1 N N N 20.511 -14.541 20.070 -2.332 0.919 -3.929 H3 00U 40 00N H3A H3A H 0 1 N N N 20.218 -13.752 21.584 -2.357 2.675 -3.558 H3A 00U 41 00N HN3 HN3 H 0 1 N N N 15.062 -15.872 23.854 -3.562 -1.123 1.888 HN3 00U 42 00N HN3A HN3A H 0 0 N N N 15.242 -16.609 22.408 -3.780 0.516 1.714 HN3A 00U 43 00N H4 H4 H 0 1 N N N 19.294 -17.213 20.918 -4.705 1.694 -2.574 H4 00U 44 00N H4A H4A H 0 1 N N N 19.939 -16.305 22.350 -4.097 0.025 -2.717 H4A 00U 45 00N H5 H5 H 0 1 N N N 17.324 -17.706 21.930 -4.706 1.467 -0.100 H5 00U 46 00N H5A H5A H 0 1 N N N 18.456 -17.690 23.366 -5.753 0.255 -0.870 H5A 00U 47 00N H9 H9 H 0 1 N N N 16.938 -15.823 25.481 -5.575 -1.913 -0.271 H9 00U 48 00N H9A H9A H 0 1 N N N 17.817 -17.355 24.972 -4.343 -2.025 -1.551 H9A 00U 49 00N H11 H11 H 0 1 N N N 18.590 -13.526 25.397 -5.223 -2.966 1.888 H11 00U 50 00N H12 H12 H 0 1 N N N 20.938 -12.920 25.998 -4.097 -4.768 3.131 H12 00U 51 00N H13 H13 H 0 1 N N N 22.771 -14.598 25.894 -2.057 -5.804 2.220 H13 00U 52 00N H14 H14 H 0 1 N N N 22.144 -16.973 25.542 -1.144 -5.037 0.066 H14 00U 53 00N H15 H15 H 0 1 N N N 19.850 -17.618 24.859 -2.276 -3.242 -1.183 H15 00U 54 00N HN HN H 0 1 N N N 15.402 -11.701 21.479 2.004 0.906 -1.644 HN 00Y 55 00N HA HA H 0 1 N N N 13.531 -12.202 19.719 2.116 0.977 1.273 HA 00Y 56 00N HB HB H 0 1 N N N 13.672 -9.941 21.610 4.254 1.322 -0.876 HB 00Y 57 00N HBA HBA H 0 1 N N N 12.299 -10.341 20.533 4.576 1.296 0.875 HBA 00Y 58 00N HD HD H 0 1 N N N 10.955 -10.833 22.554 6.015 -0.724 0.581 HD 00Y 59 00N HDA HDA H 0 1 N N N 12.372 -10.493 23.611 5.694 -0.699 -1.169 HDA 00Y 60 00N HNE HNE H 0 1 N N N 11.756 -13.228 23.846 4.546 -3.042 -0.088 HNE 00Y 61 00N HG HG H 0 1 N N N 12.230 -12.637 21.439 3.588 -0.973 1.023 HG 00Y 62 00N HGA HGA H 0 1 N N N 13.644 -12.280 22.485 3.266 -0.947 -0.727 HGA 00Y 63 00N H2X H2X H 0 1 N N N 18.492 -11.277 16.235 -1.567 4.893 -0.347 H2X 00Y 64 00N H3X H3X H 0 1 N N N 16.833 -12.415 14.589 -2.071 4.285 2.085 H3X 00Y 65 00N HNH1 HNH1 H 0 0 N N N 9.251 -10.638 25.321 7.390 -4.995 -0.639 HNH1 00Y 66 00N HNH2 HNH2 H 0 0 N N N 8.611 -12.665 25.433 7.700 -1.546 -0.645 HNH2 00Y 67 00N HNHA HNHA H 0 0 N N N 9.711 -13.970 25.138 8.541 -2.990 -0.820 HNHA 00Y 68 00N H33 H33 H 0 1 N Y N 14.828 -9.908 19.454 2.869 3.407 -0.414 H33 00Y 69 00N H34 H34 H 0 1 N N N 13.796 -9.603 17.341 3.066 2.953 2.447 H34 00Y 70 # # 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 00N C CA SING N N 1 00N N HN SING N N 2 00N O C SING N N 3 00N C1 N2 SING N N 4 00N C1 H1 SING N N 5 00N N1 C4 SING N N 6 00N N1 N2 SING N N 7 00N C2 C1 SING N N 8 00N C2 C3 SING N N 9 00N C2 H2 SING N N 10 00N C2 H2A SING N N 11 00N N2 C7 SING N N 12 00N O2 C8 DOUB N N 13 00N C3 N1 SING N N 14 00N C3 H3 SING N N 15 00N C3 H3A SING N N 16 00N N3 HN3 SING N N 17 00N N3 HN3A SING N N 18 00N C4 C5 SING N N 19 00N C4 H4 SING N N 20 00N C4 H4A SING N N 21 00N C5 C6 SING N N 22 00N C5 H5 SING N N 23 00N C5 H5A SING N N 24 00N C6 N3 SING N N 25 00N C6 C9 SING N N 26 00N C7 O1 DOUB N N 27 00N C7 C6 SING N N 28 00N C8 N SING N N 29 00N C8 C1 SING N N 30 00N C9 C10 SING N N 31 00N C9 H9 SING N N 32 00N C9 H9A SING N N 33 00N CA N SING N N 34 00N CA CB SING N N 35 00N CA HA SING N N 36 00N CB CG SING N N 37 00N CB HB SING N N 38 00N CB HBA SING N N 39 00N CD NE SING N N 40 00N CD HD SING N N 41 00N CD HDA SING N N 42 00N NE CZ SING N N 43 00N NE HNE SING N N 44 00N CG CD SING N N 45 00N CG HG SING N N 46 00N CG HGA SING N N 47 00N CZ NH1 DOUB N N 48 00N CZ NH2 SING N N 49 00N C10 C11 SING Y N 50 00N C11 C12 DOUB Y N 51 00N C11 H11 SING N N 52 00N C12 H12 SING N N 53 00N C13 C12 SING Y N 54 00N C13 H13 SING N N 55 00N C14 C13 DOUB Y N 56 00N C14 H14 SING N N 57 00N C15 C10 DOUB Y N 58 00N C15 C14 SING Y N 59 00N C15 H15 SING N N 60 00N C1X C SING N N 61 00N N1X C1X DOUB Y N 62 00N S1X C1X SING Y N 63 00N C2X N1X SING Y N 64 00N C2X H2X SING N N 65 00N C3X S1X SING Y N 66 00N C3X C2X DOUB Y N 67 00N C3X H3X SING N N 68 00N NH1 HNH1 SING N N 69 00N NH2 HNH2 SING N N 70 00N NH2 HNHA SING N N 71 00N C H33 SING N N 72 00N O H34 SING N N 73 # # 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 00N SMILES ACDLabs 12.01 "O=C3N1N(CCC1C(=O)NC(C(O)c2nccs2)CCCNC(=[N@H])N)CCC3(N)Cc4ccccc4" 00N SMILES_CANONICAL CACTVS 3.370 "NC(=N)NCCC[C@H](NC(=O)[C@@H]1CCN2CC[C@@](N)(Cc3ccccc3)C(=O)N12)[C@H](O)c4sccn4" 00N SMILES CACTVS 3.370 "NC(=N)NCCC[CH](NC(=O)[CH]1CCN2CC[C](N)(Cc3ccccc3)C(=O)N12)[CH](O)c4sccn4" 00N SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)C[C@@]2(CC[N@@]3CC[C@H](N3C2=O)C(=O)N[C@@H](CCCNC(=N)N)[C@@H](c4nccs4)O)N" 00N SMILES "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)CC2(CCN3CCC(N3C2=O)C(=O)NC(CCCNC(=N)N)C(c4nccs4)O)N" 00N InChI InChI 1.03 "InChI=1S/C24H34N8O3S/c25-23(26)29-10-4-7-17(19(33)21-28-11-14-36-21)30-20(34)18-8-12-31-13-9-24(27,22(35)32(18)31)15-16-5-2-1-3-6-16/h1-3,5-6,11,14,17-19,33H,4,7-10,12-13,15,27H2,(H,30,34)(H4,25,26,29)/t17-,18-,19-,24+/m0/s1" 00N InChIKey InChI 1.03 LWWRAASQNZOVDU-GSRZOBFVSA-N # # 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 00N "SYSTEMATIC NAME" ACDLabs 12.01 "(1S,7S)-7-amino-7-benzyl-N-[(1S,2S)-5-carbamimidamido-1-hydroxy-1-(1,3-thiazol-2-yl)pentan-2-yl]-8-oxohexahydro-1H-pyrazolo[1,2-a]pyridazine-1-carboxamide" 00N "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(3S,6S,9S)-6-azanyl-N-[(1S,2S)-5-carbamimidamido-1-hydroxy-1-(1,3-thiazol-2-yl)pentan-2-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 00N "Create component" 2010-10-28 RCSB 00N "Modify subcomponent list" 2010-11-12 RCSB 00N "Modify aromatic_flag" 2011-06-04 RCSB 00N "Modify descriptor" 2011-06-04 RCSB 00N "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 00N _pdbx_chem_comp_synonyms.name MOL-127 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##