data_6H5 # _chem_comp.id 6H5 _chem_comp.name "4-[(N-{[2-(3-methoxyphenoxy)-6-(piperidin-1-yl)phenyl]methyl}carbamimidoyl)carbamoyl]-L-phenylalanine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H35 N5 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-04-08 _chem_comp.pdbx_modified_date 2016-05-20 _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 545.629 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6H5 _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 5J6D _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 6H5 N1 N1 N 0 1 N N N -9.309 24.117 -33.779 1.422 0.001 0.900 N1 6H5 1 6H5 C3 C1 C 0 1 Y N N -8.398 29.109 -34.895 6.227 1.376 0.129 C3 6H5 2 6H5 N2 N2 N 0 1 N N N -10.404 22.195 -33.928 0.070 -0.580 2.698 N2 6H5 3 6H5 C4 C2 C 0 1 Y N N -9.385 28.228 -35.333 5.148 1.192 -0.717 C4 6H5 4 6H5 C9 C3 C 0 1 N N N -8.265 20.849 -32.591 -2.166 -0.984 1.129 C9 6H5 5 6H5 C8 C4 C 0 1 N N N -9.318 22.867 -33.548 0.202 -0.388 1.417 C8 6H5 6 6H5 C7 C5 C 0 1 N N N -8.337 25.009 -33.489 2.475 0.181 1.720 C7 6H5 7 6H5 C6 C6 C 0 1 Y N N -8.384 26.432 -34.019 3.781 0.597 1.167 C6 6H5 8 6H5 C5 C7 C 0 1 Y N N -9.376 26.890 -34.899 3.926 0.804 -0.206 C5 6H5 9 6H5 C10 C8 C 0 1 Y N N -8.785 20.634 -31.165 -3.168 -1.115 0.010 C10 6H5 10 6H5 C12 C9 C 0 1 Y N N -5.615 21.535 -29.426 -4.660 2.165 -0.022 C12 6H5 11 6H5 C13 C10 C 0 1 Y N N -5.421 22.728 -28.742 -5.999 2.057 0.324 C13 6H5 12 6H5 C14 C11 C 0 1 Y N N -4.339 22.846 -27.862 -6.877 3.084 0.014 C14 6H5 13 6H5 C15 C12 C 0 1 N N N -4.469 25.301 -27.455 -9.037 4.077 0.002 C15 6H5 14 6H5 C16 C13 C 0 1 Y N N -3.488 21.782 -27.674 -6.415 4.217 -0.641 C16 6H5 15 6H5 C17 C14 C 0 1 Y N N -3.696 20.594 -28.348 -5.081 4.322 -0.985 C17 6H5 16 6H5 C20 C15 C 0 1 Y N N -9.578 20.261 -28.433 -5.012 -1.355 -2.047 C20 6H5 17 6H5 C22 C16 C 0 1 Y N N -10.137 20.142 -30.816 -3.323 -2.327 -0.647 C22 6H5 18 6H5 C23 C17 C 0 1 N N N -12.342 20.580 -31.691 -1.733 -3.905 -1.396 C23 6H5 19 6H5 C24 C18 C 0 1 N N N -13.223 20.259 -32.897 -0.797 -5.015 -0.913 C24 6H5 20 6H5 C28 C19 C 0 1 Y N N -7.409 27.337 -33.590 4.874 0.785 2.014 C28 6H5 21 6H5 C26 C20 C 0 1 N N N -12.103 17.997 -33.178 -2.506 -5.632 0.797 C26 6H5 22 6H5 C25 C21 C 0 1 N N N -13.399 18.784 -33.156 -1.629 -6.165 -0.339 C25 6H5 23 6H5 C18 C22 C 0 1 Y N N -4.760 20.472 -29.235 -4.203 3.300 -0.677 C18 6H5 24 6H5 O4 O1 O 0 1 N N N -7.102 32.877 -37.322 10.691 1.040 -0.842 O4 6H5 25 6H5 C C23 C 0 1 N N N -8.099 32.232 -37.044 9.660 0.995 -1.470 C 6H5 26 6H5 O O2 O 0 1 N N N -9.283 32.854 -36.945 9.652 1.326 -2.771 O 6H5 27 6H5 C1 C24 C 0 1 N N S -7.995 30.757 -36.772 8.383 0.568 -0.794 C1 6H5 28 6H5 N N3 N 0 1 N N N -6.656 30.253 -36.990 8.703 -0.179 0.430 N 6H5 29 6H5 C2 C25 C 0 1 N N N -8.377 30.563 -35.315 7.557 1.806 -0.435 C2 6H5 30 6H5 C29 C26 C 0 1 Y N N -7.418 28.661 -34.022 6.090 1.173 1.490 C29 6H5 31 6H5 O3 O3 O 0 1 N N N -7.425 24.739 -32.727 2.352 0.002 2.916 O3 6H5 32 6H5 N3 N4 N 0 1 N N N -8.295 22.253 -32.936 -0.872 -0.572 0.580 N3 6H5 33 6H5 N4 N5 N 0 1 N N N -11.101 19.815 -31.773 -2.550 -3.429 -0.272 N4 6H5 34 6H5 C27 C27 C 0 1 N N N -10.842 18.712 -32.695 -3.393 -4.505 0.265 C27 6H5 35 6H5 C21 C28 C 0 1 Y N N -10.480 19.959 -29.453 -4.248 -2.444 -1.677 C21 6H5 36 6H5 C19 C29 C 0 1 Y N N -8.299 20.726 -28.711 -4.863 -0.148 -1.390 C19 6H5 37 6H5 C11 C30 C 0 1 Y N N -7.886 20.925 -30.028 -3.941 -0.025 -0.361 C11 6H5 38 6H5 O1 O4 O 0 1 N N N -6.643 21.395 -30.320 -3.796 1.162 0.284 O1 6H5 39 6H5 O2 O5 O 0 1 N N N -4.068 23.973 -27.134 -8.189 2.981 0.352 O2 6H5 40 6H5 H1 H1 H 0 1 N N N -10.121 24.485 -34.231 1.521 0.140 -0.055 H1 6H5 41 6H5 H2 H2 H 0 1 N N N -10.342 21.223 -33.700 -0.787 -0.853 3.062 H2 6H5 42 6H5 H3 H3 H 0 1 N N N -10.157 28.572 -36.006 5.261 1.352 -1.779 H3 6H5 43 6H5 H4 H4 H 0 1 N N N -8.899 20.290 -33.295 -2.513 -0.237 1.842 H4 6H5 44 6H5 H5 H5 H 0 1 N N N -7.230 20.482 -32.658 -2.058 -1.945 1.633 H5 6H5 45 6H5 H6 H6 H 0 1 N N N -10.139 26.209 -35.246 3.084 0.660 -0.867 H6 6H5 46 6H5 H7 H7 H 0 1 N N N -6.098 23.556 -28.888 -6.356 1.174 0.833 H7 6H5 47 6H5 H8 H8 H 0 1 N N N -4.103 25.992 -26.682 -10.056 3.867 0.327 H8 6H5 48 6H5 H9 H9 H 0 1 N N N -4.047 25.586 -28.430 -8.679 4.983 0.490 H9 6H5 49 6H5 H10 H10 H 0 1 N N N -5.567 25.351 -27.502 -9.023 4.217 -1.079 H10 6H5 50 6H5 H11 H11 H 0 1 N N N -2.653 21.876 -26.996 -7.099 5.017 -0.882 H11 6H5 51 6H5 H12 H12 H 0 1 N N N -3.031 19.759 -28.186 -4.724 5.204 -1.495 H12 6H5 52 6H5 H13 H13 H 0 1 N N N -9.881 20.130 -27.405 -5.731 -1.447 -2.848 H13 6H5 53 6H5 H14 H14 H 0 1 N N N -12.109 21.655 -31.683 -1.143 -3.079 -1.792 H14 6H5 54 6H5 H15 H15 H 0 1 N N N -12.876 20.314 -30.767 -2.384 -4.295 -2.179 H15 6H5 55 6H5 H16 H16 H 0 1 N N N -12.767 20.714 -33.789 -0.201 -5.379 -1.750 H16 6H5 56 6H5 H17 H17 H 0 1 N N N -14.216 20.701 -32.727 -0.136 -4.622 -0.140 H17 6H5 57 6H5 H18 H18 H 0 1 N N N -6.636 27.004 -32.913 4.768 0.627 3.077 H18 6H5 58 6H5 H19 H19 H 0 1 N N N -12.244 17.110 -32.543 -3.133 -6.438 1.182 H19 6H5 59 6H5 H20 H20 H 0 1 N N N -11.926 17.680 -34.216 -1.873 -5.250 1.598 H20 6H5 60 6H5 H21 H21 H 0 1 N N N -13.893 18.662 -34.131 -2.261 -6.583 -1.122 H21 6H5 61 6H5 H22 H22 H 0 1 N N N -14.041 18.369 -32.365 -0.965 -6.939 0.046 H22 6H5 62 6H5 H23 H23 H 0 1 N N N -4.915 19.548 -29.772 -3.161 3.384 -0.947 H23 6H5 63 6H5 H24 H24 H 0 1 N N N -9.170 33.781 -37.119 10.496 1.594 -3.161 H24 6H5 64 6H5 H25 H25 H 0 1 N N N -8.712 30.217 -37.408 7.809 -0.068 -1.469 H25 6H5 65 6H5 H26 H26 H 0 1 N N N -6.633 29.272 -36.798 9.192 -1.034 0.213 H26 6H5 66 6H5 H27 H27 H 0 1 N N N -6.391 30.413 -37.941 9.234 0.390 1.072 H27 6H5 67 6H5 H29 H29 H 0 1 N N N -7.649 31.098 -34.688 7.395 2.406 -1.330 H29 6H5 68 6H5 H30 H30 H 0 1 N N N -9.379 30.988 -35.156 8.093 2.397 0.307 H30 6H5 69 6H5 H31 H31 H 0 1 N N N -6.656 29.344 -33.675 6.937 1.319 2.145 H31 6H5 70 6H5 H32 H32 H 0 1 N N N -7.495 22.806 -32.701 -0.774 -0.429 -0.375 H32 6H5 71 6H5 H33 H33 H 0 1 N N N -10.202 17.977 -32.184 -4.036 -4.891 -0.526 H33 6H5 72 6H5 H34 H34 H 0 1 N N N -10.313 19.112 -33.573 -4.009 -4.114 1.075 H34 6H5 73 6H5 H35 H35 H 0 1 N N N -11.458 19.578 -29.199 -4.369 -3.387 -2.189 H35 6H5 74 6H5 H36 H36 H 0 1 N N N -7.618 20.935 -27.899 -5.465 0.701 -1.679 H36 6H5 75 # 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 6H5 O4 C DOUB N N 1 6H5 C O SING N N 2 6H5 C C1 SING N N 3 6H5 N C1 SING N N 4 6H5 C1 C2 SING N N 5 6H5 C4 C5 DOUB Y N 6 6H5 C4 C3 SING Y N 7 6H5 C2 C3 SING N N 8 6H5 C5 C6 SING Y N 9 6H5 C3 C29 DOUB Y N 10 6H5 C29 C28 SING Y N 11 6H5 C6 C28 DOUB Y N 12 6H5 C6 C7 SING N N 13 6H5 N2 C8 DOUB N N 14 6H5 N1 C8 SING N N 15 6H5 N1 C7 SING N N 16 6H5 C8 N3 SING N N 17 6H5 C7 O3 DOUB N N 18 6H5 C26 C25 SING N N 19 6H5 C26 C27 SING N N 20 6H5 C25 C24 SING N N 21 6H5 N3 C9 SING N N 22 6H5 C24 C23 SING N N 23 6H5 C27 N4 SING N N 24 6H5 C9 C10 SING N N 25 6H5 N4 C23 SING N N 26 6H5 N4 C22 SING N N 27 6H5 C10 C22 DOUB Y N 28 6H5 C10 C11 SING Y N 29 6H5 C22 C21 SING Y N 30 6H5 O1 C11 SING N N 31 6H5 O1 C12 SING N N 32 6H5 C11 C19 DOUB Y N 33 6H5 C21 C20 DOUB Y N 34 6H5 C12 C18 DOUB Y N 35 6H5 C12 C13 SING Y N 36 6H5 C18 C17 SING Y N 37 6H5 C13 C14 DOUB Y N 38 6H5 C19 C20 SING Y N 39 6H5 C17 C16 DOUB Y N 40 6H5 C14 C16 SING Y N 41 6H5 C14 O2 SING N N 42 6H5 C15 O2 SING N N 43 6H5 N1 H1 SING N N 44 6H5 N2 H2 SING N N 45 6H5 C4 H3 SING N N 46 6H5 C9 H4 SING N N 47 6H5 C9 H5 SING N N 48 6H5 C5 H6 SING N N 49 6H5 C13 H7 SING N N 50 6H5 C15 H8 SING N N 51 6H5 C15 H9 SING N N 52 6H5 C15 H10 SING N N 53 6H5 C16 H11 SING N N 54 6H5 C17 H12 SING N N 55 6H5 C20 H13 SING N N 56 6H5 C23 H14 SING N N 57 6H5 C23 H15 SING N N 58 6H5 C24 H16 SING N N 59 6H5 C24 H17 SING N N 60 6H5 C28 H18 SING N N 61 6H5 C26 H19 SING N N 62 6H5 C26 H20 SING N N 63 6H5 C25 H21 SING N N 64 6H5 C25 H22 SING N N 65 6H5 C18 H23 SING N N 66 6H5 O H24 SING N N 67 6H5 C1 H25 SING N N 68 6H5 N H26 SING N N 69 6H5 N H27 SING N N 70 6H5 C2 H29 SING N N 71 6H5 C2 H30 SING N N 72 6H5 C29 H31 SING N N 73 6H5 N3 H32 SING N N 74 6H5 C27 H33 SING N N 75 6H5 C27 H34 SING N N 76 6H5 C21 H35 SING N N 77 6H5 C19 H36 SING N N 78 # 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 6H5 SMILES ACDLabs 12.01 "N(\C(=N)NCc1c(cccc1Oc2cccc(c2)OC)N3CCCCC3)C(=O)c4ccc(cc4)CC(C(=O)O)N" 6H5 InChI InChI 1.03 "InChI=1S/C30H35N5O5/c1-39-22-7-5-8-23(18-22)40-27-10-6-9-26(35-15-3-2-4-16-35)24(27)19-33-30(32)34-28(36)21-13-11-20(12-14-21)17-25(31)29(37)38/h5-14,18,25H,2-4,15-17,19,31H2,1H3,(H,37,38)(H3,32,33,34,36)/t25-/m0/s1" 6H5 InChIKey InChI 1.03 UDMPHIGEFLMAIW-VWLOTQADSA-N 6H5 SMILES_CANONICAL CACTVS 3.385 "COc1cccc(Oc2cccc(N3CCCCC3)c2CNC(=N)NC(=O)c4ccc(C[C@H](N)C(O)=O)cc4)c1" 6H5 SMILES CACTVS 3.385 "COc1cccc(Oc2cccc(N3CCCCC3)c2CNC(=N)NC(=O)c4ccc(C[CH](N)C(O)=O)cc4)c1" 6H5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "[H]/N=C(/NCc1c(cccc1Oc2cccc(c2)OC)N3CCCCC3)\NC(=O)c4ccc(cc4)C[C@@H](C(=O)O)N" 6H5 SMILES "OpenEye OEToolkits" 2.0.4 "COc1cccc(c1)Oc2cccc(c2CNC(=N)NC(=O)c3ccc(cc3)CC(C(=O)O)N)N4CCCCC4" # 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 6H5 "SYSTEMATIC NAME" ACDLabs 12.01 "4-[(N-{[2-(3-methoxyphenoxy)-6-(piperidin-1-yl)phenyl]methyl}carbamimidoyl)carbamoyl]-L-phenylalanine" 6H5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "(2~{S})-2-azanyl-3-[4-[[~{N}-[[2-(3-methoxyphenoxy)-6-piperidin-1-yl-phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic 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 6H5 "Create component" 2016-04-08 RCSB 6H5 "Initial release" 2016-05-25 RCSB #