data_HW0 # _chem_comp.id HW0 _chem_comp.name "6-{[(3R,4R)-4-{[5-(6-aminopyridin-2-yl)pentyl]oxy}pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H31 N5 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-11-23 _chem_comp.pdbx_modified_date 2012-07-06 _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 369.504 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HW0 _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 3UFW _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 HW0 N22 N22 N 0 1 N N N 15.226 -0.731 23.788 7.075 3.353 -0.187 N22 HW0 1 HW0 C22 C22 C 0 1 Y N N 14.455 0.277 23.358 7.223 1.982 -0.011 C22 HW0 2 HW0 C23 C23 C 0 1 Y N N 14.850 1.012 22.253 8.370 1.484 0.598 C23 HW0 3 HW0 C24 C24 C 0 1 Y N N 14.063 2.066 21.790 8.504 0.118 0.766 C24 HW0 4 HW0 C25 C25 C 0 1 Y N N 12.906 2.376 22.470 7.481 -0.708 0.319 C25 HW0 5 HW0 N21 N21 N 0 1 Y N N 13.276 0.550 23.999 6.267 1.162 -0.419 N21 HW0 6 HW0 C26 C26 C 0 1 Y N N 12.515 1.612 23.573 6.370 -0.146 -0.276 C26 HW0 7 HW0 C14 C14 C 0 1 N N N 11.224 1.981 24.278 5.256 -1.037 -0.764 C14 HW0 8 HW0 C13 C13 C 0 1 N N N 10.337 0.750 24.296 3.935 -0.595 -0.132 C13 HW0 9 HW0 C12 C12 C 0 1 N N N 9.061 0.950 23.525 2.805 -1.500 -0.627 C12 HW0 10 HW0 C11 C11 C 0 1 N N N 8.093 1.724 24.382 1.484 -1.058 0.005 C11 HW0 11 HW0 C10 C10 C 0 1 N N N 7.082 0.780 25.012 0.354 -1.963 -0.490 C10 HW0 12 HW0 O09 O09 O 0 1 N N N 6.289 1.666 25.794 -0.881 -1.550 0.100 O09 HW0 13 HW0 "C4'" "C4'" C 0 1 N N R 5.473 1.057 26.806 -2.007 -2.335 -0.298 "C4'" HW0 14 HW0 "C5'" "C5'" C 0 1 N N N 6.311 0.392 27.916 -2.264 -3.462 0.724 "C5'" HW0 15 HW0 "N1'" "N1'" N 0 1 N N N 6.579 1.492 28.820 -3.743 -3.568 0.800 "N1'" HW0 16 HW0 "C2'" "C2'" C 0 1 N N N 5.715 2.663 28.562 -4.213 -2.160 0.750 "C2'" HW0 17 HW0 "C3'" "C3'" C 0 1 N N R 4.775 2.264 27.416 -3.289 -1.478 -0.281 "C3'" HW0 18 HW0 C08 C08 C 0 1 N N N 4.606 3.347 26.331 -2.967 -0.048 0.157 C08 HW0 19 HW0 C06 C06 C 0 1 Y N N 4.229 4.696 26.898 -4.207 0.802 0.050 C06 HW0 20 HW0 N01 N01 N 0 1 Y N N 5.096 5.757 26.928 -4.854 0.868 -1.098 N01 HW0 21 HW0 C02 C02 C 0 1 Y N N 4.742 6.971 27.463 -5.948 1.601 -1.238 C02 HW0 22 HW0 N02 N02 N 0 1 N N N 5.615 8.041 27.518 -6.597 1.642 -2.467 N02 HW0 23 HW0 C03 C03 C 0 1 Y N N 3.430 7.111 27.969 -6.452 2.331 -0.167 C03 HW0 24 HW0 C04 C04 C 0 1 Y N N 2.523 6.038 27.931 -5.796 2.282 1.049 C04 HW0 25 HW0 C05 C05 C 0 1 Y N N 2.938 4.821 27.396 -4.655 1.496 1.156 C05 HW0 26 HW0 C07 C07 C 0 1 N N N 1.095 6.148 28.460 -6.310 3.058 2.234 C07 HW0 27 HW0 H1 H1 H 0 1 N N N 14.793 -1.170 24.575 6.275 3.705 -0.607 H1 HW0 28 HW0 H2 H2 H 0 1 N N N 15.339 -1.400 23.054 7.771 3.958 0.114 H2 HW0 29 HW0 H3 H3 H 0 1 N N N 15.772 0.768 21.747 9.147 2.156 0.933 H3 HW0 30 HW0 H4 H4 H 0 1 N N N 14.355 2.628 20.915 9.384 -0.297 1.235 H4 HW0 31 HW0 H5 H5 H 0 1 N N N 12.300 3.211 22.150 7.554 -1.779 0.435 H5 HW0 32 HW0 H6 H6 H 0 1 N N N 11.439 2.303 25.308 5.182 -0.965 -1.849 H6 HW0 33 HW0 H7 H7 H 0 1 N N N 10.722 2.796 23.737 5.467 -2.069 -0.482 H7 HW0 34 HW0 H8 H8 H 0 1 N N N 10.085 0.512 25.340 4.009 -0.667 0.953 H8 HW0 35 HW0 H9 H9 H 0 1 N N N 10.890 -0.090 23.851 3.724 0.436 -0.414 H9 HW0 36 HW0 H10 H10 H 0 1 N N N 9.270 1.512 22.603 2.731 -1.428 -1.712 H10 HW0 37 HW0 H11 H11 H 0 1 N N N 8.627 -0.028 23.268 3.016 -2.532 -0.345 H11 HW0 38 HW0 H12 H12 H 0 1 N N N 8.647 2.246 25.176 1.558 -1.130 1.090 H12 HW0 39 HW0 H13 H13 H 0 1 N N N 7.564 2.460 23.759 1.273 -0.026 -0.277 H13 HW0 40 HW0 H14 H14 H 0 1 N N N 6.477 0.275 24.245 0.279 -1.891 -1.575 H14 HW0 41 HW0 H15 H15 H 0 1 N N N 7.578 0.027 25.642 0.564 -2.995 -0.208 H15 HW0 42 HW0 H16 H16 H 0 1 N N N 4.744 0.347 26.387 -1.844 -2.752 -1.292 H16 HW0 43 HW0 H17 H17 H 0 1 N N N 5.742 -0.404 28.419 -1.833 -4.400 0.373 H17 HW0 44 HW0 H18 H18 H 0 1 N N N 7.245 -0.025 27.511 -1.851 -3.194 1.697 H18 HW0 45 HW0 H19 H19 H 0 1 N N N 6.425 1.181 29.758 -4.108 -4.099 0.023 H19 HW0 46 HW0 H21 H21 H 0 1 N N N 6.326 3.529 28.269 -5.251 -2.117 0.418 H21 HW0 47 HW0 H22 H22 H 0 1 N N N 5.133 2.912 29.462 -4.108 -1.689 1.728 H22 HW0 48 HW0 H23 H23 H 0 1 N N N 3.792 1.975 27.816 -3.757 -1.477 -1.266 H23 HW0 49 HW0 H24 H24 H 0 1 N N N 3.817 3.026 25.635 -2.620 -0.054 1.191 H24 HW0 50 HW0 H25 H25 H 0 1 N N N 5.556 3.449 25.786 -2.189 0.363 -0.485 H25 HW0 51 HW0 H26 H26 H 0 1 N N N 6.493 7.776 27.120 -6.249 1.135 -3.216 H26 HW0 52 HW0 H27 H27 H 0 1 N N N 5.234 8.809 27.003 -7.398 2.178 -2.574 H27 HW0 53 HW0 H28 H28 H 0 1 N N N 3.120 8.056 28.391 -7.344 2.929 -0.284 H28 HW0 54 HW0 H29 H29 H 0 1 N N N 2.261 3.980 27.368 -4.122 1.433 2.093 H29 HW0 55 HW0 H30 H30 H 0 1 N N N 1.075 5.871 29.524 -7.009 2.440 2.798 H30 HW0 56 HW0 H31 H31 H 0 1 N N N 0.740 7.183 28.344 -5.474 3.338 2.876 H31 HW0 57 HW0 H32 H32 H 0 1 N N N 0.441 5.470 27.892 -6.818 3.957 1.887 H32 HW0 58 # 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 HW0 C24 C23 DOUB Y N 1 HW0 C24 C25 SING Y N 2 HW0 C23 C22 SING Y N 3 HW0 C25 C26 DOUB Y N 4 HW0 C22 N22 SING N N 5 HW0 C22 N21 DOUB Y N 6 HW0 C12 C13 SING N N 7 HW0 C12 C11 SING N N 8 HW0 C26 N21 SING Y N 9 HW0 C26 C14 SING N N 10 HW0 C14 C13 SING N N 11 HW0 C11 C10 SING N N 12 HW0 C10 O09 SING N N 13 HW0 O09 "C4'" SING N N 14 HW0 C08 C06 SING N N 15 HW0 C08 "C3'" SING N N 16 HW0 "C4'" "C3'" SING N N 17 HW0 "C4'" "C5'" SING N N 18 HW0 C06 N01 DOUB Y N 19 HW0 C06 C05 SING Y N 20 HW0 N01 C02 SING Y N 21 HW0 C05 C04 DOUB Y N 22 HW0 "C3'" "C2'" SING N N 23 HW0 C02 N02 SING N N 24 HW0 C02 C03 DOUB Y N 25 HW0 "C5'" "N1'" SING N N 26 HW0 C04 C03 SING Y N 27 HW0 C04 C07 SING N N 28 HW0 "C2'" "N1'" SING N N 29 HW0 N22 H1 SING N N 30 HW0 N22 H2 SING N N 31 HW0 C23 H3 SING N N 32 HW0 C24 H4 SING N N 33 HW0 C25 H5 SING N N 34 HW0 C14 H6 SING N N 35 HW0 C14 H7 SING N N 36 HW0 C13 H8 SING N N 37 HW0 C13 H9 SING N N 38 HW0 C12 H10 SING N N 39 HW0 C12 H11 SING N N 40 HW0 C11 H12 SING N N 41 HW0 C11 H13 SING N N 42 HW0 C10 H14 SING N N 43 HW0 C10 H15 SING N N 44 HW0 "C4'" H16 SING N N 45 HW0 "C5'" H17 SING N N 46 HW0 "C5'" H18 SING N N 47 HW0 "N1'" H19 SING N N 48 HW0 "C2'" H21 SING N N 49 HW0 "C2'" H22 SING N N 50 HW0 "C3'" H23 SING N N 51 HW0 C08 H24 SING N N 52 HW0 C08 H25 SING N N 53 HW0 N02 H26 SING N N 54 HW0 N02 H27 SING N N 55 HW0 C03 H28 SING N N 56 HW0 C05 H29 SING N N 57 HW0 C07 H30 SING N N 58 HW0 C07 H31 SING N N 59 HW0 C07 H32 SING N N 60 # 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 HW0 SMILES ACDLabs 12.01 "O(CCCCCc1nc(N)ccc1)C2C(CNC2)Cc3nc(N)cc(c3)C" HW0 InChI InChI 1.03 "InChI=1S/C21H31N5O/c1-15-10-18(26-21(23)11-15)12-16-13-24-14-19(16)27-9-4-2-3-6-17-7-5-8-20(22)25-17/h5,7-8,10-11,16,19,24H,2-4,6,9,12-14H2,1H3,(H2,22,25)(H2,23,26)/t16-,19+/m1/s1" HW0 InChIKey InChI 1.03 ISEYRPTZYRJQPZ-APWZRJJASA-N HW0 SMILES_CANONICAL CACTVS 3.370 "Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCCCCCc3cccc(N)n3)c1" HW0 SMILES CACTVS 3.370 "Cc1cc(N)nc(C[CH]2CNC[CH]2OCCCCCc3cccc(N)n3)c1" HW0 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1cc(nc(c1)N)C[C@@H]2CNC[C@@H]2OCCCCCc3cccc(n3)N" HW0 SMILES "OpenEye OEToolkits" 1.7.6 "Cc1cc(nc(c1)N)CC2CNCC2OCCCCCc3cccc(n3)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 HW0 "SYSTEMATIC NAME" ACDLabs 12.01 "6-{[(3R,4R)-4-{[5-(6-aminopyridin-2-yl)pentyl]oxy}pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine" HW0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "6-[[(3R,4R)-4-[5-(6-azanylpyridin-2-yl)pentoxy]pyrrolidin-3-yl]methyl]-4-methyl-pyridin-2-amine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HW0 "Create component" 2011-11-23 RCSB #