data_M4D # _chem_comp.id M4D _chem_comp.name "5-(4-azanylbutyl)-3-pentyl-quinolin-2-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H27 N3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-07-07 _chem_comp.pdbx_modified_date 2016-07-15 _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 285.427 _chem_comp.one_letter_code ? _chem_comp.three_letter_code M4D _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 5AWC _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 M4D N2 N1 N 0 1 N N N -12.811 12.398 55.268 -4.528 4.572 -0.624 N2 M4D 1 M4D C17 C1 C 0 1 N N N -12.864 12.699 56.726 -4.132 3.199 -0.966 C17 M4D 2 M4D C16 C2 C 0 1 N N N -12.794 14.213 56.827 -3.549 2.513 0.271 C16 M4D 3 M4D C15 C3 C 0 1 N N N -12.279 14.762 58.155 -3.136 1.084 -0.086 C15 M4D 4 M4D C14 C4 C 0 1 N N N -11.605 16.134 57.932 -2.553 0.398 1.151 C14 M4D 5 M4D C3 C5 C 0 1 Y N N -10.174 15.878 57.528 -2.146 -1.010 0.800 C3 M4D 6 M4D C5 C6 C 0 1 Y N N -9.744 16.022 56.209 -3.002 -2.046 1.025 C5 M4D 7 M4D C4 C7 C 0 1 Y N N -8.415 15.755 55.852 -2.641 -3.352 0.706 C4 M4D 8 M4D C2 C8 C 0 1 Y N N -7.471 15.313 56.787 -1.424 -3.632 0.162 C2 M4D 9 M4D C1 C9 C 0 1 Y N N -9.218 15.421 58.539 -0.887 -1.260 0.235 C1 M4D 10 M4D C8 C10 C 0 1 Y N N -9.593 15.260 59.855 0.023 -0.213 -0.018 C8 M4D 11 M4D C7 C11 C 0 1 Y N N -8.637 14.839 60.767 1.229 -0.525 -0.569 C7 M4D 12 M4D C6 C12 C 0 1 Y N N -7.234 14.559 60.309 1.536 -1.860 -0.868 C6 M4D 13 M4D N1 N2 N 0 1 N N N -6.293 14.136 61.147 2.768 -2.163 -1.429 N1 M4D 14 M4D N N3 N 0 1 Y N N -6.898 14.745 59.025 0.682 -2.834 -0.629 N M4D 15 M4D C C13 C 0 1 Y N N -7.821 15.142 58.117 -0.515 -2.589 -0.084 C M4D 16 M4D C10 C14 C 0 1 N N N -9.057 14.674 62.196 2.231 0.563 -0.856 C10 M4D 17 M4D C9 C15 C 0 1 N N N -8.370 15.732 63.068 3.282 0.596 0.256 C9 M4D 18 M4D C12 C16 C 0 1 N N N -8.913 17.118 62.843 4.299 1.700 -0.036 C12 M4D 19 M4D C11 C17 C 0 1 N N N -8.184 18.050 63.797 5.349 1.733 1.076 C11 M4D 20 M4D C13 C18 C 0 1 N N N -8.397 19.504 63.405 6.367 2.838 0.784 C13 M4D 21 M4D H1 H1 H 0 1 N N N -12.853 11.409 55.130 -4.917 5.046 -1.426 H1 M4D 22 M4D H2 H2 H 0 1 N N N -13.587 12.832 54.810 -5.176 4.579 0.149 H2 M4D 23 M4D H4 H4 H 0 1 N N N -13.803 12.327 57.162 -5.004 2.645 -1.312 H4 M4D 24 M4D H5 H5 H 0 1 N N N -12.011 12.239 57.245 -3.381 3.224 -1.756 H5 M4D 25 M4D H6 H6 H 0 1 N N N -12.128 14.575 56.030 -2.676 3.068 0.616 H6 M4D 26 M4D H7 H7 H 0 1 N N N -13.807 14.610 56.667 -4.299 2.489 1.060 H7 M4D 27 M4D H8 H8 H 0 1 N N N -13.122 14.879 58.852 -4.009 0.529 -0.431 H8 M4D 28 M4D H9 H9 H 0 1 N N N -11.546 14.060 58.580 -2.385 1.109 -0.875 H9 M4D 29 M4D H10 H10 H 0 1 N N N -11.633 16.721 58.862 -1.680 0.953 1.497 H10 M4D 30 M4D H11 H11 H 0 1 N N N -12.127 16.684 57.135 -3.304 0.373 1.941 H11 M4D 31 M4D H12 H12 H 0 1 N N N -10.444 16.344 55.452 -3.973 -1.852 1.456 H12 M4D 32 M4D H13 H13 H 0 1 N N N -8.110 15.894 54.825 -3.337 -4.157 0.894 H13 M4D 33 M4D H14 H14 H 0 1 N N N -6.461 15.103 56.469 -1.159 -4.650 -0.079 H14 M4D 34 M4D H15 H15 H 0 1 N N N -10.607 15.457 60.169 -0.230 0.810 0.219 H15 M4D 35 M4D H16 H16 H 0 1 N N N -5.433 14.018 60.651 3.406 -1.454 -1.609 H16 M4D 36 M4D H17 H17 H 0 1 N N N -6.168 14.810 61.875 2.992 -3.082 -1.641 H17 M4D 37 M4D H18 H18 H 0 1 N N N -10.148 14.792 62.271 2.719 0.364 -1.811 H18 M4D 38 M4D H19 H19 H 0 1 N N N -8.771 13.671 62.547 1.721 1.525 -0.902 H19 M4D 39 M4D H20 H20 H 0 1 N N N -8.516 15.465 64.125 2.794 0.794 1.210 H20 M4D 40 M4D H21 H21 H 0 1 N N N -7.295 15.734 62.836 3.792 -0.366 0.302 H21 M4D 41 M4D H22 H22 H 0 1 N N N -8.733 17.428 61.803 4.787 1.502 -0.990 H22 M4D 42 M4D H23 H23 H 0 1 N N N -9.993 17.137 63.050 3.788 2.662 -0.082 H23 M4D 43 M4D H24 H24 H 0 1 N N N -8.566 17.892 64.816 4.861 1.932 2.031 H24 M4D 44 M4D H25 H25 H 0 1 N N N -7.108 17.824 63.769 5.860 0.772 1.122 H25 M4D 45 M4D H26 H26 H 0 1 N N N -7.860 20.157 64.109 7.115 2.862 1.577 H26 M4D 46 M4D H27 H27 H 0 1 N N N -8.013 19.669 62.387 6.855 2.639 -0.170 H27 M4D 47 M4D H28 H28 H 0 1 N N N -9.471 19.738 63.434 5.856 3.800 0.738 H28 M4D 48 # 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 M4D N2 C17 SING N N 1 M4D C4 C5 DOUB Y N 2 M4D C4 C2 SING Y N 3 M4D C5 C3 SING Y N 4 M4D C17 C16 SING N N 5 M4D C2 C DOUB Y N 6 M4D C16 C15 SING N N 7 M4D C3 C14 SING N N 8 M4D C3 C1 DOUB Y N 9 M4D C14 C15 SING N N 10 M4D C C1 SING Y N 11 M4D C N SING Y N 12 M4D C1 C8 SING Y N 13 M4D N C6 DOUB Y N 14 M4D C8 C7 DOUB Y N 15 M4D C6 C7 SING Y N 16 M4D C6 N1 SING N N 17 M4D C7 C10 SING N N 18 M4D C10 C9 SING N N 19 M4D C12 C9 SING N N 20 M4D C12 C11 SING N N 21 M4D C13 C11 SING N N 22 M4D N2 H1 SING N N 23 M4D N2 H2 SING N N 24 M4D C17 H4 SING N N 25 M4D C17 H5 SING N N 26 M4D C16 H6 SING N N 27 M4D C16 H7 SING N N 28 M4D C15 H8 SING N N 29 M4D C15 H9 SING N N 30 M4D C14 H10 SING N N 31 M4D C14 H11 SING N N 32 M4D C5 H12 SING N N 33 M4D C4 H13 SING N N 34 M4D C2 H14 SING N N 35 M4D C8 H15 SING N N 36 M4D N1 H16 SING N N 37 M4D N1 H17 SING N N 38 M4D C10 H18 SING N N 39 M4D C10 H19 SING N N 40 M4D C9 H20 SING N N 41 M4D C9 H21 SING N N 42 M4D C12 H22 SING N N 43 M4D C12 H23 SING N N 44 M4D C11 H24 SING N N 45 M4D C11 H25 SING N N 46 M4D C13 H26 SING N N 47 M4D C13 H27 SING N N 48 M4D C13 H28 SING N N 49 # 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 M4D InChI InChI 1.03 "InChI=1S/C18H27N3/c1-2-3-4-9-15-13-16-14(8-5-6-12-19)10-7-11-17(16)21-18(15)20/h7,10-11,13H,2-6,8-9,12,19H2,1H3,(H2,20,21)" M4D InChIKey InChI 1.03 GHXJTPWIBLPAON-UHFFFAOYSA-N M4D SMILES_CANONICAL CACTVS 3.385 "CCCCCc1cc2c(CCCCN)cccc2nc1N" M4D SMILES CACTVS 3.385 "CCCCCc1cc2c(CCCCN)cccc2nc1N" M4D SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCCCCc1cc2c(cccc2nc1N)CCCCN" M4D SMILES "OpenEye OEToolkits" 1.9.2 "CCCCCc1cc2c(cccc2nc1N)CCCCN" # 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 M4D "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "5-(4-azanylbutyl)-3-pentyl-quinolin-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 M4D "Create component" 2015-07-07 PDBJ M4D "Initial release" 2016-07-20 RCSB #