data_PY3 # _chem_comp.id PY3 _chem_comp.name "5-[AMINO(IMINO)METHYL]-2-[({[6-[3-AMINO-5-({[(1R)-1-METHYLPROPYL]AMINO}CARBONYL)PHENYL]-3-(ISOPROPYLAMINO)-2-OXOPYRAZIN-1(2H)-YL]ACETYL}AMINO)METHYL]-N-PYRIDIN-4-YLBENZAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C34 H40 N10 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-03-25 _chem_comp.pdbx_modified_date 2011-06-04 _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 652.746 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PY3 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag Y _chem_comp.pdbx_model_coordinates_db_code 1Z6J _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 PY3 C3 C3 C 0 1 Y N N 32.438 4.376 10.772 -5.994 -1.040 -1.045 C3 PY3 1 PY3 C4 C4 C 0 1 Y N N 33.843 4.509 10.891 -7.315 -1.472 -1.162 C4 PY3 2 PY3 C5 C5 C 0 1 Y N N 34.676 3.531 10.321 -7.564 -2.756 -1.601 C5 PY3 3 PY3 C1 C1 C 0 1 Y N N 32.808 2.305 9.534 -5.309 -3.200 -1.810 C1 PY3 4 PY3 C2 C2 C 0 1 Y N N 31.929 3.253 10.080 -4.976 -1.930 -1.385 C2 PY3 5 PY3 N6 N6 N 0 1 Y N N 34.140 2.470 9.669 -6.572 -3.571 -1.907 N6 PY3 6 PY3 N7 N7 N 0 1 N N N 31.640 5.371 11.362 -5.700 0.250 -0.606 N7 PY3 7 PY3 C8 C8 C 0 1 N N N 30.314 5.453 11.339 -4.578 0.480 0.106 C8 PY3 8 PY3 C9 C9 C 0 1 Y N N 29.600 6.519 12.061 -4.203 1.863 0.467 C9 PY3 9 PY3 O10 O10 O 0 1 N N N 29.579 4.680 10.762 -3.875 -0.450 0.450 O10 PY3 10 PY3 C11 C11 C 0 1 Y N N 28.887 7.543 11.418 -3.047 2.103 1.213 C11 PY3 11 PY3 C12 C12 C 0 1 Y N N 28.217 8.504 12.246 -2.695 3.394 1.551 C12 PY3 12 PY3 C13 C13 C 0 1 Y N N 28.270 8.430 13.671 -3.486 4.457 1.158 C13 PY3 13 PY3 C14 C14 C 0 1 Y N N 29.005 7.389 14.298 -4.647 4.230 0.417 C14 PY3 14 PY3 C15 C15 C 0 1 Y N N 29.668 6.440 13.486 -5.008 2.931 0.073 C15 PY3 15 PY3 C16 C16 C 0 1 N N N 29.072 7.319 15.766 -5.494 5.371 -0.001 C16 PY3 16 PY3 N17 N17 N 0 1 N N N 28.583 8.330 16.532 -5.135 6.657 0.340 N17 PY3 17 PY3 N18 N18 N 0 1 N N N 29.599 6.285 16.362 -6.577 5.159 -0.693 N18 PY3 18 PY3 C19 C19 C 0 1 N N N 28.743 7.755 9.941 -2.178 0.949 1.645 C19 PY3 19 PY3 N20 N20 N 0 1 N N N 29.760 8.776 9.516 -1.332 0.529 0.525 N20 PY3 20 PY3 C21 C21 C 0 1 N N N 30.953 8.432 9.023 -0.468 -0.493 0.680 C21 PY3 21 PY3 C22 C22 C 0 1 N N N 32.007 9.511 8.988 0.403 -0.925 -0.472 C22 PY3 22 PY3 N23 N23 N 0 1 Y N N 33.414 9.056 8.967 1.247 -2.046 -0.052 N23 PY3 23 PY3 O24 O24 O 0 1 N N N 31.191 7.304 8.637 -0.390 -1.065 1.747 O24 PY3 24 PY3 C25 C25 C 0 1 Y N N 33.865 8.396 10.129 0.789 -3.316 -0.127 C25 PY3 25 PY3 C26 C26 C 0 1 Y N N 35.289 8.000 10.239 1.668 -4.407 0.303 C26 PY3 26 PY3 N27 N27 N 0 1 Y N N 36.086 8.279 9.234 2.877 -4.130 0.746 N27 PY3 27 PY3 C28 C28 C 0 1 Y N N 35.648 8.911 8.067 3.310 -2.875 0.808 C28 PY3 28 PY3 C29 C29 C 0 1 Y N N 34.353 9.284 7.924 2.519 -1.824 0.414 C29 PY3 29 PY3 C30 C30 C 0 1 Y N N 33.916 9.871 6.641 3.038 -0.443 0.499 C30 PY3 30 PY3 N31 N31 N 0 1 N N N 35.767 7.374 11.367 1.229 -5.723 0.245 N31 PY3 31 PY3 C32 C32 C 0 1 N N N 37.191 7.170 11.676 2.111 -6.810 0.678 C32 PY3 32 PY3 C33 C33 C 0 1 N N N 37.354 7.150 13.226 1.267 -8.011 1.109 C33 PY3 33 PY3 C34 C34 C 0 1 N N N 37.651 5.847 11.020 3.024 -7.217 -0.481 C34 PY3 34 PY3 C35 C35 C 0 1 Y N N 34.433 11.130 6.208 2.309 0.537 1.175 C35 PY3 35 PY3 C36 C36 C 0 1 Y N N 33.976 11.697 4.983 2.797 1.833 1.256 C36 PY3 36 PY3 C37 C37 C 0 1 Y N N 33.006 11.009 4.207 4.009 2.160 0.664 C37 PY3 37 PY3 C38 C38 C 0 1 Y N N 32.482 9.774 4.612 4.742 1.185 -0.014 C38 PY3 38 PY3 C39 C39 C 0 1 Y N N 32.938 9.200 5.837 4.253 -0.116 -0.101 C39 PY3 39 PY3 N40 N40 N 0 1 N N N 34.458 12.931 4.544 2.065 2.812 1.934 N40 PY3 40 PY3 C41 C41 C 0 1 N N N 31.454 9.112 3.790 6.033 1.535 -0.644 C41 PY3 41 PY3 N42 N42 N 0 1 N N N 30.554 9.843 3.060 6.503 2.796 -0.564 N42 PY3 42 PY3 C43 C43 C 0 1 N N R 29.467 9.321 2.180 7.782 3.142 -1.188 C43 PY3 43 PY3 C44 C44 C 0 1 N N N 28.084 9.838 2.645 7.803 4.638 -1.511 C44 PY3 44 PY3 C45 C45 C 0 1 N N N 27.099 8.758 3.184 6.741 4.947 -2.567 C45 PY3 45 PY3 O46 O46 O 0 1 N N N 31.422 7.897 3.781 6.671 0.685 -1.235 O46 PY3 46 PY3 C47 C47 C 0 1 N N N 29.780 9.740 0.727 8.925 2.811 -0.227 C47 PY3 47 PY3 O48 O48 O 0 1 N N N 33.133 8.146 11.096 -0.334 -3.548 -0.541 O48 PY3 48 PY3 H4 H4 H 0 1 N N N 34.285 5.367 11.423 -8.131 -0.811 -0.912 H4 PY3 49 PY3 H5 H5 H 0 1 N N N 35.775 3.597 10.386 -8.584 -3.099 -1.694 H5 PY3 50 PY3 H1 H1 H 0 1 N N N 32.446 1.416 8.990 -4.527 -3.897 -2.070 H1 PY3 51 PY3 H2 H2 H 0 1 N N N 30.840 3.115 9.965 -3.941 -1.633 -1.308 H2 PY3 52 PY3 HN7 HN7 H 0 1 N N N 32.081 6.134 11.874 -6.302 0.982 -0.812 HN7 PY3 53 PY3 H12 H12 H 0 1 N N N 27.646 9.321 11.774 -1.798 3.575 2.125 H12 PY3 54 PY3 H13 H13 H 0 1 N N N 27.742 9.177 14.287 -3.205 5.465 1.426 H13 PY3 55 PY3 H15 H15 H 0 1 N N N 30.242 5.631 13.968 -5.905 2.751 -0.500 H15 PY3 56 PY3 H17 H17 H 0 1 N N N 29.056 9.027 15.957 -4.329 6.815 0.855 H17 PY3 57 PY3 H181 1H18 H 0 0 N N N 29.645 6.236 17.379 ? ? ? H181 PY3 58 PY3 H182 2H18 H 0 0 N N N 30.541 6.151 15.994 -7.131 5.906 -0.967 H182 PY3 59 PY3 H191 1H19 H 0 0 N N N 28.816 6.806 9.360 -2.808 0.117 1.957 H191 PY3 60 PY3 H192 2H19 H 0 0 N N N 27.704 8.031 9.644 -1.549 1.261 2.479 H192 PY3 61 PY3 H20 H20 H 0 1 N N N 29.629 9.786 9.566 -1.394 0.987 -0.328 H20 PY3 62 PY3 H221 1H22 H 0 0 N N N 31.819 10.191 8.125 1.033 -0.093 -0.783 H221 PY3 63 PY3 H222 2H22 H 0 0 N N N 31.852 10.214 9.838 -0.227 -1.237 -1.305 H222 PY3 64 PY3 H28 H28 H 0 1 N N N 36.343 9.121 7.236 4.307 -2.678 1.175 H28 PY3 65 PY3 H31 H31 H 0 1 N N N 35.323 6.456 11.405 0.337 -5.923 -0.082 H31 PY3 66 PY3 H32 H32 H 0 1 N N N 37.827 7.990 11.270 2.719 -6.472 1.517 H32 PY3 67 PY3 H331 1H33 H 0 0 N N N 38.433 6.995 13.460 0.660 -8.349 0.270 H331 PY3 68 PY3 H332 2H33 H 0 0 N N N 36.933 8.060 13.714 1.924 -8.819 1.431 H332 PY3 69 PY3 H333 3H33 H 0 0 N N N 36.694 6.397 13.718 0.617 -7.721 1.935 H333 PY3 70 PY3 H341 1H34 H 0 0 N N N 38.730 5.692 11.254 2.416 -7.555 -1.320 H341 PY3 71 PY3 H342 2H34 H 0 0 N N N 37.019 4.978 11.319 3.625 -6.361 -0.788 H342 PY3 72 PY3 H343 3H34 H 0 0 N N N 37.442 5.817 9.925 3.680 -8.026 -0.159 H343 PY3 73 PY3 H35 H35 H 0 1 N N N 35.182 11.662 6.817 1.366 0.286 1.637 H35 PY3 74 PY3 H37 H37 H 0 1 N N N 32.648 11.447 3.260 4.385 3.170 0.729 H37 PY3 75 PY3 H39 H39 H 0 1 N N N 32.530 8.228 6.165 4.819 -0.873 -0.626 H39 PY3 76 PY3 H401 1H40 H 0 0 N N N 34.130 13.336 3.667 2.405 3.719 1.990 H401 PY3 77 PY3 H402 2H40 H 0 0 N N N 35.476 12.881 4.511 1.218 2.585 2.347 H402 PY3 78 PY3 H42 H42 H 0 1 N N N 30.703 10.844 3.179 5.994 3.474 -0.093 H42 PY3 79 PY3 H43 H43 H 0 1 N N N 29.423 8.208 2.239 7.904 2.570 -2.108 H43 PY3 80 PY3 H441 1H44 H 0 0 N N N 28.216 10.643 3.405 8.786 4.913 -1.893 H441 PY3 81 PY3 H442 2H44 H 0 0 N N N 27.599 10.416 1.823 7.593 5.208 -0.606 H442 PY3 82 PY3 H451 1H45 H 0 0 N N N 26.102 9.130 3.518 6.756 6.012 -2.797 H451 PY3 83 PY3 H452 2H45 H 0 0 N N N 26.966 7.953 2.424 6.951 4.377 -3.472 H452 PY3 84 PY3 H453 3H45 H 0 0 N N N 27.583 8.179 4.005 5.758 4.672 -2.185 H453 PY3 85 PY3 H471 1H47 H 0 0 N N N 28.968 9.350 0.069 8.803 3.383 0.693 H471 PY3 86 PY3 H472 2H47 H 0 0 N N N 29.929 10.839 0.619 8.910 1.746 0.003 H472 PY3 87 PY3 H473 3H47 H 0 0 N N N 30.794 9.416 0.395 9.877 3.069 -0.691 H473 PY3 88 # 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 PY3 C3 C4 DOUB Y N 1 PY3 C3 C2 SING Y N 2 PY3 C3 N7 SING N N 3 PY3 C4 C5 SING Y N 4 PY3 C4 H4 SING N N 5 PY3 C5 N6 DOUB Y N 6 PY3 C5 H5 SING N N 7 PY3 C1 C2 DOUB Y N 8 PY3 C1 N6 SING Y N 9 PY3 C1 H1 SING N N 10 PY3 C2 H2 SING N N 11 PY3 N7 C8 SING N N 12 PY3 N7 HN7 SING N N 13 PY3 C8 C9 SING N N 14 PY3 C8 O10 DOUB N N 15 PY3 C9 C11 DOUB Y N 16 PY3 C9 C15 SING Y N 17 PY3 C11 C12 SING Y N 18 PY3 C11 C19 SING N N 19 PY3 C12 C13 DOUB Y N 20 PY3 C12 H12 SING N N 21 PY3 C13 C14 SING Y N 22 PY3 C13 H13 SING N N 23 PY3 C14 C15 DOUB Y N 24 PY3 C14 C16 SING N N 25 PY3 C15 H15 SING N N 26 PY3 C16 N17 DOUB N N 27 PY3 C16 N18 SING N N 28 PY3 N17 H17 SING N N 29 PY3 N18 H181 SING N N 30 PY3 N18 H182 SING N N 31 PY3 C19 N20 SING N N 32 PY3 C19 H191 SING N N 33 PY3 C19 H192 SING N N 34 PY3 N20 C21 SING N N 35 PY3 N20 H20 SING N N 36 PY3 C21 C22 SING N N 37 PY3 C21 O24 DOUB N N 38 PY3 C22 N23 SING N N 39 PY3 C22 H221 SING N N 40 PY3 C22 H222 SING N N 41 PY3 N23 C25 SING Y N 42 PY3 N23 C29 SING Y N 43 PY3 C25 C26 SING Y N 44 PY3 C25 O48 DOUB N N 45 PY3 C26 N27 DOUB Y N 46 PY3 C26 N31 SING N N 47 PY3 N27 C28 SING Y N 48 PY3 C28 C29 DOUB Y N 49 PY3 C28 H28 SING N N 50 PY3 C29 C30 SING Y N 51 PY3 C30 C35 DOUB Y N 52 PY3 C30 C39 SING Y N 53 PY3 N31 C32 SING N N 54 PY3 N31 H31 SING N N 55 PY3 C32 C33 SING N N 56 PY3 C32 C34 SING N N 57 PY3 C32 H32 SING N N 58 PY3 C33 H331 SING N N 59 PY3 C33 H332 SING N N 60 PY3 C33 H333 SING N N 61 PY3 C34 H341 SING N N 62 PY3 C34 H342 SING N N 63 PY3 C34 H343 SING N N 64 PY3 C35 C36 SING Y N 65 PY3 C35 H35 SING N N 66 PY3 C36 C37 DOUB Y N 67 PY3 C36 N40 SING N N 68 PY3 C37 C38 SING Y N 69 PY3 C37 H37 SING N N 70 PY3 C38 C39 DOUB Y N 71 PY3 C38 C41 SING N N 72 PY3 C39 H39 SING N N 73 PY3 N40 H401 SING N N 74 PY3 N40 H402 SING N N 75 PY3 C41 N42 SING N N 76 PY3 C41 O46 DOUB N N 77 PY3 N42 C43 SING N N 78 PY3 N42 H42 SING N N 79 PY3 C43 C44 SING N N 80 PY3 C43 C47 SING N N 81 PY3 C43 H43 SING N N 82 PY3 C44 C45 SING N N 83 PY3 C44 H441 SING N N 84 PY3 C44 H442 SING N N 85 PY3 C45 H451 SING N N 86 PY3 C45 H452 SING N N 87 PY3 C45 H453 SING N N 88 PY3 C47 H471 SING N N 89 PY3 C47 H472 SING N N 90 PY3 C47 H473 SING N N 91 # 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 PY3 SMILES ACDLabs 10.04 "O=C(Nc1ccncc1)c2cc(C(=[N@H])N)ccc2CNC(=O)CN3C(=CN=C(NC(C)C)C3=O)c4cc(N)cc(C(=O)NC(C)CC)c4" PY3 SMILES_CANONICAL CACTVS 3.341 "CC[C@@H](C)NC(=O)c1cc(N)cc(c1)C2=CN=C(NC(C)C)C(=O)N2CC(=O)NCc3ccc(cc3C(=O)Nc4ccncc4)C(N)=N" PY3 SMILES CACTVS 3.341 "CC[CH](C)NC(=O)c1cc(N)cc(c1)C2=CN=C(NC(C)C)C(=O)N2CC(=O)NCc3ccc(cc3C(=O)Nc4ccncc4)C(N)=N" PY3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC[C@@H](C)NC(=O)c1cc(cc(c1)N)C2=CN=C(C(=O)N2CC(=O)NCc3ccc(cc3C(=O)Nc4ccncc4)C(=N)N)NC(C)C" PY3 SMILES "OpenEye OEToolkits" 1.5.0 "CCC(C)NC(=O)c1cc(cc(c1)N)C2=CN=C(C(=O)N2CC(=O)NCc3ccc(cc3C(=O)Nc4ccncc4)C(=N)N)NC(C)C" PY3 InChI InChI 1.03 ;InChI=1S/C34H40N10O4/c1-5-20(4)42-32(46)24-12-23(13-25(35)14-24)28-17-40-31(41-19(2)3)34(48)44(28)18-29(45)39-16-22-7-6-21(30(36)37)15-27(22)33(47)43-26-8-10-38-11-9-26/h6-15,17,19-20H,5,16,18,35H2,1-4H3,(H3,36,37)(H,39,45)(H,40,41)(H,42,46)(H,38,43,47)/t20-/m1/s1 ; PY3 InChIKey InChI 1.03 HLQIVSDFLBJBKY-HXUWFJFHSA-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 PY3 "SYSTEMATIC NAME" ACDLabs 10.04 "2-[({[6-(3-amino-5-{[(1R)-1-methylpropyl]carbamoyl}phenyl)-3-[(1-methylethyl)amino]-2-oxopyrazin-1(2H)-yl]acetyl}amino)methyl]-5-carbamimidoyl-N-pyridin-4-ylbenzamide" PY3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[[2-[6-[3-amino-5-[[(2R)-butan-2-yl]carbamoyl]phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]ethanoylamino]methyl]-5-carbamimidoyl-N-pyridin-4-yl-benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site PY3 "Create component" 2005-03-25 RCSB PY3 "Modify aromatic_flag" 2011-06-04 RCSB PY3 "Modify descriptor" 2011-06-04 RCSB #