data_MBL # _chem_comp.id MBL _chem_comp.name 1-pentyl-4-phenyl-imidazol-2-amine _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H19 N3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-09-29 _chem_comp.pdbx_modified_date 2016-09-30 _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 229.321 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MBL _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 5AZ5 _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 MBL N2 N1 N 0 1 N N N 22.031 21.423 41.690 -1.196 2.752 0.057 N2 MBL 1 MBL C8 C1 C 0 1 Y N N 21.389 21.287 40.505 -0.391 1.640 -0.123 C8 MBL 2 MBL N N2 N 0 1 Y N N 21.994 21.126 39.322 -0.797 0.439 -0.617 N MBL 3 MBL C9 C2 C 0 1 N N N 23.429 21.095 39.054 -2.152 0.093 -1.052 C9 MBL 4 MBL C10 C3 C 0 1 N N N 24.006 19.757 39.476 -3.012 -0.234 0.171 C10 MBL 5 MBL C11 C4 C 0 1 N N N 23.410 18.547 38.746 -4.428 -0.595 -0.283 C11 MBL 6 MBL C12 C5 C 0 1 N N N 23.903 17.283 39.453 -5.287 -0.923 0.940 C12 MBL 7 MBL C13 C6 C 0 1 N N N 23.458 16.003 38.802 -6.703 -1.284 0.486 C13 MBL 8 MBL C7 C7 C 0 1 Y N N 21.004 21.050 38.431 0.299 -0.389 -0.634 C7 MBL 9 MBL N1 N3 N 0 1 Y N N 20.064 21.283 40.446 0.889 1.573 0.151 N1 MBL 10 MBL C6 C8 C 0 1 Y N N 19.789 21.152 39.121 1.342 0.330 -0.149 C6 MBL 11 MBL C3 C9 C 0 1 Y N N 18.408 21.082 38.560 2.734 -0.156 0.017 C3 MBL 12 MBL C1 C10 C 0 1 Y N N 18.190 20.757 37.234 3.068 -1.460 -0.343 C1 MBL 13 MBL C5 C11 C 0 1 Y N N 17.305 21.306 39.394 3.714 0.692 0.530 C5 MBL 14 MBL C4 C12 C 0 1 Y N N 16.000 21.215 38.899 5.007 0.235 0.683 C4 MBL 15 MBL C2 C13 C 0 1 Y N N 15.781 20.899 37.559 5.332 -1.062 0.328 C2 MBL 16 MBL C C14 C 0 1 Y N N 16.889 20.664 36.737 4.364 -1.906 -0.186 C MBL 17 MBL H1 H1 H 0 1 N N N 21.359 21.510 42.426 -2.136 2.713 -0.178 H1 MBL 18 MBL H2 H2 H 0 1 N N N 22.602 20.619 41.854 -0.821 3.569 0.421 H2 MBL 19 MBL H3 H3 H 0 1 N N N 23.602 21.243 37.978 -2.589 0.936 -1.587 H3 MBL 20 MBL H4 H4 H 0 1 N N N 23.923 21.899 39.619 -2.112 -0.774 -1.711 H4 MBL 21 MBL H5 H5 H 0 1 N N N 23.826 19.630 40.554 -2.576 -1.077 0.707 H5 MBL 22 MBL H6 H6 H 0 1 N N N 25.089 19.774 39.284 -3.052 0.633 0.830 H6 MBL 23 MBL H7 H7 H 0 1 N N N 23.742 18.542 37.697 -4.864 0.248 -0.818 H7 MBL 24 MBL H8 H8 H 0 1 N N N 22.312 18.592 38.783 -4.387 -1.463 -0.942 H8 MBL 25 MBL H9 H9 H 0 1 N N N 25.003 17.300 39.465 -4.851 -1.766 1.475 H9 MBL 26 MBL H10 H10 H 0 1 N N N 23.525 17.295 40.486 -5.327 -0.055 1.599 H10 MBL 27 MBL H11 H11 H 0 1 N N N 23.852 15.147 39.368 -7.315 -1.517 1.357 H11 MBL 28 MBL H12 H12 H 0 1 N N N 22.359 15.960 38.791 -7.139 -0.441 -0.050 H12 MBL 29 MBL H13 H13 H 0 1 N N N 23.837 15.966 37.770 -6.663 -2.152 -0.173 H13 MBL 30 MBL H14 H14 H 0 1 N N N 21.119 20.931 37.364 0.324 -1.416 -0.965 H14 MBL 31 MBL H15 H15 H 0 1 N N N 19.030 20.574 36.580 2.313 -2.120 -0.745 H15 MBL 32 MBL H16 H16 H 0 1 N N N 17.464 21.552 40.433 3.462 1.705 0.807 H16 MBL 33 MBL H17 H17 H 0 1 N N N 15.161 21.390 39.556 5.767 0.891 1.080 H17 MBL 34 MBL H18 H18 H 0 1 N N N 14.778 20.837 37.164 6.345 -1.415 0.449 H18 MBL 35 MBL H19 H19 H 0 1 N N N 16.735 20.406 35.700 4.624 -2.917 -0.465 H19 MBL 36 # 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 MBL C C1 DOUB Y N 1 MBL C C2 SING Y N 2 MBL C1 C3 SING Y N 3 MBL C2 C4 DOUB Y N 4 MBL C7 C6 DOUB Y N 5 MBL C7 N SING Y N 6 MBL C3 C6 SING N N 7 MBL C3 C5 DOUB Y N 8 MBL C11 C12 SING N N 9 MBL C11 C10 SING N N 10 MBL C13 C12 SING N N 11 MBL C4 C5 SING Y N 12 MBL C9 N SING N N 13 MBL C9 C10 SING N N 14 MBL C6 N1 SING Y N 15 MBL N C8 SING Y N 16 MBL N1 C8 DOUB Y N 17 MBL C8 N2 SING N N 18 MBL N2 H1 SING N N 19 MBL N2 H2 SING N N 20 MBL C9 H3 SING N N 21 MBL C9 H4 SING N N 22 MBL C10 H5 SING N N 23 MBL C10 H6 SING N N 24 MBL C11 H7 SING N N 25 MBL C11 H8 SING N N 26 MBL C12 H9 SING N N 27 MBL C12 H10 SING N N 28 MBL C13 H11 SING N N 29 MBL C13 H12 SING N N 30 MBL C13 H13 SING N N 31 MBL C7 H14 SING N N 32 MBL C1 H15 SING N N 33 MBL C5 H16 SING N N 34 MBL C4 H17 SING N N 35 MBL C2 H18 SING N N 36 MBL C H19 SING N N 37 # 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 MBL InChI InChI 1.03 "InChI=1S/C14H19N3/c1-2-3-7-10-17-11-13(16-14(17)15)12-8-5-4-6-9-12/h4-6,8-9,11H,2-3,7,10H2,1H3,(H2,15,16)" MBL InChIKey InChI 1.03 NTJHSIKKNQRLPN-UHFFFAOYSA-N MBL SMILES_CANONICAL CACTVS 3.385 "CCCCCn1cc(nc1N)c2ccccc2" MBL SMILES CACTVS 3.385 "CCCCCn1cc(nc1N)c2ccccc2" MBL SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCCCCn1cc(nc1N)c2ccccc2" MBL SMILES "OpenEye OEToolkits" 1.9.2 "CCCCCn1cc(nc1N)c2ccccc2" # 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 MBL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 1-pentyl-4-phenyl-imidazol-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 MBL "Create component" 2015-09-29 PDBJ MBL "Initial release" 2016-10-05 RCSB #