data_5L6 # _chem_comp.id 5L6 _chem_comp.name "N-methyl-N-({4-[4-(propan-2-yloxy)phenyl]-1H-pyrrol-3-yl}methyl)ethane-1,2-diamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H25 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-10-16 _chem_comp.pdbx_modified_date 2015-12-04 _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 287.400 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5L6 _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 5E8R _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 5L6 C4 C1 C 0 1 Y N N -31.831 16.028 -8.352 2.545 1.073 -0.200 C4 5L6 1 5L6 C5 C2 C 0 1 Y N N -32.275 17.125 -7.639 1.359 1.776 -0.261 C5 5L6 2 5L6 C6 C3 C 0 1 Y N N -29.562 16.617 -7.830 1.376 -0.831 0.692 C6 5L6 3 5L6 N1 N1 N 0 1 N N N -31.183 18.095 -2.735 -2.776 -0.877 -0.092 N1 5L6 4 5L6 C7 C4 C 0 1 Y N N -30.014 17.716 -7.122 0.190 -0.129 0.645 C7 5L6 5 5L6 C8 C5 C 0 1 Y N N -31.377 17.973 -6.999 0.174 1.178 0.162 C8 5L6 6 5L6 N2 N2 N 0 1 N N N -28.215 16.910 -0.718 -2.753 -4.614 -0.135 N2 5L6 7 5L6 C9 C6 C 0 1 Y N N -31.868 19.093 -6.159 -1.103 1.931 0.098 C9 5L6 8 5L6 C10 C7 C 0 1 Y N N -32.817 20.004 -6.570 -1.324 3.188 0.570 C10 5L6 9 5L6 C11 C8 C 0 1 Y N N -32.279 20.526 -4.464 -3.225 2.466 -0.320 C11 5L6 10 5L6 C12 C9 C 0 1 Y N N -31.502 19.432 -4.770 -2.320 1.480 -0.472 C12 5L6 11 5L6 C13 C10 C 0 1 N N N -30.511 18.767 -3.852 -2.558 0.144 -1.127 C13 5L6 12 5L6 C14 C11 C 0 1 N N N -31.993 16.948 -3.197 -4.022 -0.622 0.644 C14 5L6 13 5L6 C15 C12 C 0 1 N N N -30.380 17.803 -1.534 -2.776 -2.225 -0.674 C15 5L6 14 5L6 C16 C13 C 0 1 N N N -29.129 17.002 -1.851 -2.754 -3.265 0.447 C16 5L6 15 5L6 N N3 N 0 1 Y N N -33.055 20.862 -5.536 -2.623 3.512 0.315 N 5L6 16 5L6 C3 C14 C 0 1 Y N N -30.474 15.770 -8.446 2.557 -0.231 0.276 C3 5L6 17 5L6 O O1 O 0 1 N N N -30.175 14.640 -9.177 3.726 -0.921 0.335 O 5L6 18 5L6 C1 C15 C 0 1 N N N -28.968 14.597 -10.001 4.919 -0.206 0.005 C1 5L6 19 5L6 C2 C16 C 0 1 N N N -29.064 15.661 -11.052 6.116 -0.868 0.688 C2 5L6 20 5L6 C C17 C 0 1 N N N -28.859 13.208 -10.566 5.122 -0.226 -1.512 C 5L6 21 5L6 H1 H1 H 0 1 N N N -32.541 15.373 -8.835 3.464 1.536 -0.527 H1 5L6 22 5L6 H2 H2 H 0 1 N N N -33.334 17.327 -7.578 1.350 2.789 -0.635 H2 5L6 23 5L6 H3 H3 H 0 1 N N N -28.503 16.418 -7.904 1.390 -1.844 1.066 H3 5L6 24 5L6 H5 H5 H 0 1 N N N -29.301 18.383 -6.659 -0.726 -0.592 0.981 H5 5L6 25 5L6 H6 H6 H 0 1 N N N -27.412 16.375 -0.980 -1.980 -4.732 -0.771 H6 5L6 26 5L6 H7 H7 H 0 1 N N N -27.929 17.829 -0.445 -2.740 -5.319 0.587 H7 5L6 27 5L6 H9 H9 H 0 1 N N N -33.290 20.034 -7.541 -0.598 3.818 1.062 H9 5L6 28 5L6 H10 H10 H 0 1 N N N -32.275 21.043 -3.516 -4.253 2.435 -0.650 H10 5L6 29 5L6 H11 H11 H 0 1 N N N -29.937 18.023 -4.424 -1.689 -0.127 -1.726 H11 5L6 30 5L6 H12 H12 H 0 1 N N N -29.827 19.529 -3.451 -3.437 0.204 -1.768 H12 5L6 31 5L6 H13 H13 H 0 1 N N N -32.480 16.471 -2.334 -4.123 -1.350 1.449 H13 5L6 32 5L6 H14 H14 H 0 1 N N N -32.760 17.301 -3.902 -3.996 0.384 1.065 H14 5L6 33 5L6 H15 H15 H 0 1 N N N -31.342 16.218 -3.700 -4.870 -0.710 -0.035 H15 5L6 34 5L6 H16 H16 H 0 1 N N N -30.081 18.754 -1.069 -3.673 -2.361 -1.278 H16 5L6 35 5L6 H17 H17 H 0 1 N N N -30.997 17.228 -0.828 -1.893 -2.349 -1.302 H17 5L6 36 5L6 H18 H18 H 0 1 N N N -29.428 15.985 -2.145 -3.637 -3.141 1.075 H18 5L6 37 5L6 H19 H19 H 0 1 N N N -28.604 17.486 -2.688 -1.857 -3.130 1.051 H19 5L6 38 5L6 H20 H20 H 0 1 N N N -33.702 21.624 -5.560 -3.050 4.352 0.547 H20 5L6 39 5L6 H21 H21 H 0 1 N N N -28.088 14.795 -9.372 4.830 0.826 0.346 H21 5L6 40 5L6 H22 H22 H 0 1 N N N -29.141 16.647 -10.570 6.205 -1.900 0.347 H22 5L6 41 5L6 H23 H23 H 0 1 N N N -28.166 15.632 -11.686 7.026 -0.323 0.437 H23 5L6 42 5L6 H24 H24 H 0 1 N N N -29.956 15.485 -11.671 5.972 -0.854 1.769 H24 5L6 43 5L6 H25 H25 H 0 1 N N N -28.793 12.481 -9.743 5.210 -1.257 -1.853 H25 5L6 44 5L6 H26 H26 H 0 1 N N N -29.747 12.990 -11.177 4.268 0.246 -1.999 H26 5L6 45 5L6 H27 H27 H 0 1 N N N -27.957 13.137 -11.192 6.031 0.320 -1.763 H27 5L6 46 # 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 5L6 C2 C1 SING N N 1 5L6 C C1 SING N N 2 5L6 C1 O SING N N 3 5L6 O C3 SING N N 4 5L6 C3 C4 DOUB Y N 5 5L6 C3 C6 SING Y N 6 5L6 C4 C5 SING Y N 7 5L6 C6 C7 DOUB Y N 8 5L6 C5 C8 DOUB Y N 9 5L6 C7 C8 SING Y N 10 5L6 C8 C9 SING N N 11 5L6 C10 C9 DOUB Y N 12 5L6 C10 N SING Y N 13 5L6 C9 C12 SING Y N 14 5L6 N C11 SING Y N 15 5L6 C12 C11 DOUB Y N 16 5L6 C12 C13 SING N N 17 5L6 C13 N1 SING N N 18 5L6 C14 N1 SING N N 19 5L6 N1 C15 SING N N 20 5L6 C16 C15 SING N N 21 5L6 C16 N2 SING N N 22 5L6 C4 H1 SING N N 23 5L6 C5 H2 SING N N 24 5L6 C6 H3 SING N N 25 5L6 C7 H5 SING N N 26 5L6 N2 H6 SING N N 27 5L6 N2 H7 SING N N 28 5L6 C10 H9 SING N N 29 5L6 C11 H10 SING N N 30 5L6 C13 H11 SING N N 31 5L6 C13 H12 SING N N 32 5L6 C14 H13 SING N N 33 5L6 C14 H14 SING N N 34 5L6 C14 H15 SING N N 35 5L6 C15 H16 SING N N 36 5L6 C15 H17 SING N N 37 5L6 C16 H18 SING N N 38 5L6 C16 H19 SING N N 39 5L6 N H20 SING N N 40 5L6 C1 H21 SING N N 41 5L6 C2 H22 SING N N 42 5L6 C2 H23 SING N N 43 5L6 C2 H24 SING N N 44 5L6 C H25 SING N N 45 5L6 C H26 SING N N 46 5L6 C H27 SING N N 47 # 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 5L6 SMILES ACDLabs 12.01 "c1cc(ccc1OC(C)C)c2c(cnc2)CN(CCN)C" 5L6 InChI InChI 1.03 "InChI=1S/C17H25N3O/c1-13(2)21-16-6-4-14(5-7-16)17-11-19-10-15(17)12-20(3)9-8-18/h4-7,10-11,13,19H,8-9,12,18H2,1-3H3" 5L6 InChIKey InChI 1.03 FMTVWAGUJRUAKE-UHFFFAOYSA-N 5L6 SMILES_CANONICAL CACTVS 3.385 "CC(C)Oc1ccc(cc1)c2c[nH]cc2CN(C)CCN" 5L6 SMILES CACTVS 3.385 "CC(C)Oc1ccc(cc1)c2c[nH]cc2CN(C)CCN" 5L6 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC(C)Oc1ccc(cc1)c2c[nH]cc2CN(C)CCN" 5L6 SMILES "OpenEye OEToolkits" 1.9.2 "CC(C)Oc1ccc(cc1)c2c[nH]cc2CN(C)CCN" # 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 5L6 "SYSTEMATIC NAME" ACDLabs 12.01 "N-methyl-N-({4-[4-(propan-2-yloxy)phenyl]-1H-pyrrol-3-yl}methyl)ethane-1,2-diamine" 5L6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N'-methyl-N'-[[4-(4-propan-2-yloxyphenyl)-1H-pyrrol-3-yl]methyl]ethane-1,2-diamine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5L6 "Create component" 2015-10-16 RCSB 5L6 "Initial release" 2015-12-09 RCSB #