data_3MN # _chem_comp.id 3MN _chem_comp.name "3-({3-[3-(1H-IMIDAZOL-1-YL)PROPYL]-5-METHYL-5-(1-NAPHTHYL)-2,4-DIOXOIMIDAZOLIDIN-1-YL}METHYL)BENZONITRILE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H25 N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-11-30 _chem_comp.pdbx_modified_date 2011-06-04 _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 463.530 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3MN _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2F0Y _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 3MN C2 C2 C 0 1 N N N 65.846 20.517 -0.449 -3.749 2.809 1.038 C2 3MN 1 3MN N4 N4 N 0 1 Y N N 66.032 21.348 0.762 -4.960 2.780 0.214 N4 3MN 2 3MN C29 C29 C 0 1 Y N N 66.466 20.964 1.977 -5.215 3.551 -0.865 C29 3MN 3 3MN C21 C21 C 0 1 Y N N 65.768 22.784 0.872 -6.048 1.970 0.399 C21 3MN 4 3MN C30 C30 C 0 1 Y N N 66.062 23.146 2.118 -6.927 2.270 -0.577 C30 3MN 5 3MN N5 N5 N 0 1 Y N N 66.519 21.972 2.855 -6.390 3.236 -1.336 N5 3MN 6 3MN C1 C1 C 0 1 N N N 66.294 21.156 -1.810 -2.726 1.819 0.476 C1 3MN 7 3MN C16 C16 C 0 1 N N N 67.660 21.864 -1.928 -1.461 1.849 1.336 C16 3MN 8 3MN C18 C18 C 0 1 N N N 69.459 20.715 -0.603 0.438 1.212 -0.122 C18 3MN 9 3MN N2 N2 N 0 1 N N N 70.544 19.972 -0.837 1.214 0.163 -0.448 N2 3MN 10 3MN C14 C14 C 0 1 N N R 70.752 19.727 -2.263 0.744 -0.976 0.360 C14 3MN 11 3MN C4 C4 C 0 1 N N N 69.527 20.524 -2.827 -0.398 -0.392 1.168 C4 3MN 12 3MN N1 N1 N 0 1 N N N 68.863 21.042 -1.777 -0.482 0.901 0.798 N1 3MN 13 3MN O1 O1 O 0 1 N N N 69.119 21.030 0.522 0.559 2.319 -0.610 O1 3MN 14 3MN O2 O2 O 0 1 N N N 69.245 20.644 -4.013 -1.092 -0.968 1.978 O2 3MN 15 3MN C11 C11 C 0 1 N N N 71.436 19.498 0.248 2.313 0.154 -1.416 C11 3MN 16 3MN C19 C19 C 0 1 Y N N 71.348 18.153 0.902 3.580 0.615 -0.743 C19 3MN 17 3MN C12 C12 C 0 1 Y N N 72.583 17.626 1.327 3.850 1.963 -0.633 C12 3MN 18 3MN C15 C15 C 0 1 Y N N 72.660 16.392 1.975 5.022 2.388 -0.005 C15 3MN 19 3MN C23 C23 C 0 1 Y N N 71.489 15.628 2.223 5.919 1.444 0.499 C23 3MN 20 3MN C5 C5 C 0 1 Y N N 70.220 16.138 1.800 5.639 0.099 0.377 C5 3MN 21 3MN C6 C6 C 0 1 Y N N 70.146 17.406 1.142 4.473 -0.316 -0.242 C6 3MN 22 3MN C7 C7 C 0 1 N N N 73.950 15.941 2.392 5.306 3.787 0.118 C7 3MN 23 3MN N3 N3 N 0 1 N N N 75.003 15.641 2.764 5.531 4.896 0.215 N3 3MN 24 3MN C20 C20 C 0 1 Y N N 74.158 19.887 -4.156 -0.100 -2.996 -2.720 C20 3MN 25 3MN C13 C13 C 0 1 Y N N 74.698 21.138 -3.804 -0.646 -4.134 -2.210 C13 3MN 26 3MN C17 C17 C 0 1 Y N N 73.978 22.003 -2.935 -0.760 -4.286 -0.818 C17 3MN 27 3MN C24 C24 C 0 1 Y N N 72.681 21.616 -2.397 -0.300 -3.252 0.035 C24 3MN 28 3MN C25 C25 C 0 1 Y N N 72.113 20.294 -2.765 0.253 -2.090 -0.529 C25 3MN 29 3MN C26 C26 C 0 1 Y N N 72.904 19.478 -3.650 0.348 -1.977 -1.882 C26 3MN 30 3MN C27 C27 C 0 1 Y N N 74.561 23.255 -2.607 -1.318 -5.447 -0.254 C27 3MN 31 3MN C8 C8 C 0 1 Y N N 73.890 24.159 -1.748 -1.413 -5.559 1.099 C8 3MN 32 3MN C9 C9 C 0 1 Y N N 72.628 23.825 -1.206 -0.965 -4.540 1.937 C9 3MN 33 3MN C10 C10 C 0 1 Y N N 72.051 22.595 -1.522 -0.420 -3.402 1.427 C10 3MN 34 3MN C28 C28 C 0 1 N N N 70.473 18.232 -2.571 1.856 -1.477 1.283 C28 3MN 35 3MN H21A 1H2 H 0 0 N N N 66.493 19.639 -0.307 -3.999 2.531 2.062 H21A 3MN 36 3MN H22 2H2 H 0 1 N N N 64.771 20.297 -0.531 -3.326 3.813 1.027 H22 3MN 37 3MN H29 H29 H 0 1 N N N 66.743 19.948 2.218 -4.552 4.299 -1.274 H29 3MN 38 3MN H21 H21 H 0 1 N N N 65.402 23.430 0.087 -6.177 1.232 1.177 H21 3MN 39 3MN H30 H30 H 0 1 N N N 65.976 24.145 2.519 -7.894 1.812 -0.722 H30 3MN 40 3MN H11 1H1 H 0 1 N N N 65.570 21.971 -1.960 -2.477 2.096 -0.548 H11 3MN 41 3MN H12A 2H1 H 0 0 N N N 66.316 20.332 -2.539 -3.149 0.814 0.487 H12A 3MN 42 3MN H161 1H16 H 0 0 N N N 67.689 22.570 -1.085 -1.711 1.571 2.360 H161 3MN 43 3MN H162 2H16 H 0 0 N N N 67.702 22.311 -2.932 -1.038 2.854 1.325 H162 3MN 44 3MN H111 1H11 H 0 0 N N N 71.129 20.155 1.075 2.452 -0.857 -1.799 H111 3MN 45 3MN H112 2H11 H 0 0 N N N 72.445 19.530 -0.188 2.075 0.825 -2.242 H112 3MN 46 3MN H12 H12 H 0 1 N N N 73.488 18.188 1.148 3.152 2.688 -1.025 H12 3MN 47 3MN H23 H23 H 0 1 N N N 71.555 14.674 2.725 6.829 1.766 0.982 H23 3MN 48 3MN H5 H5 H 0 1 N N N 69.321 15.567 1.977 6.332 -0.633 0.766 H5 3MN 49 3MN H6 H6 H 0 1 N N N 69.191 17.799 0.827 4.259 -1.370 -0.334 H6 3MN 50 3MN H20 H20 H 0 1 N N N 74.707 19.234 -4.819 -0.014 -2.881 -3.791 H20 3MN 51 3MN H13 H13 H 0 1 N N N 75.659 21.441 -4.194 -0.989 -4.915 -2.872 H13 3MN 52 3MN H26 H26 H 0 1 N N N 72.521 18.510 -3.940 0.777 -1.084 -2.313 H26 3MN 53 3MN H27 H27 H 0 1 N N N 75.525 23.520 -3.016 -1.670 -6.244 -0.891 H27 3MN 54 3MN H8 H8 H 0 1 N N N 74.345 25.108 -1.506 -1.842 -6.452 1.529 H8 3MN 55 3MN H9 H9 H 0 1 N N N 72.115 24.516 -0.553 -1.052 -4.654 3.007 H9 3MN 56 3MN H10 H10 H 0 1 N N N 71.088 22.356 -1.096 -0.077 -2.620 2.089 H10 3MN 57 3MN H281 1H28 H 0 0 N N N 69.523 17.933 -2.103 2.195 -0.660 1.920 H281 3MN 58 3MN H282 2H28 H 0 0 N N N 71.291 17.616 -2.168 1.474 -2.287 1.905 H282 3MN 59 3MN H283 3H28 H 0 0 N N N 70.407 18.087 -3.659 2.690 -1.841 0.684 H283 3MN 60 # 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 3MN C2 N4 SING N N 1 3MN C2 C1 SING N N 2 3MN C2 H21A SING N N 3 3MN C2 H22 SING N N 4 3MN N4 C29 SING Y N 5 3MN N4 C21 SING Y N 6 3MN C29 N5 DOUB Y N 7 3MN C29 H29 SING N N 8 3MN C21 C30 DOUB Y N 9 3MN C21 H21 SING N N 10 3MN C30 N5 SING Y N 11 3MN C30 H30 SING N N 12 3MN C1 C16 SING N N 13 3MN C1 H11 SING N N 14 3MN C1 H12A SING N N 15 3MN C16 N1 SING N N 16 3MN C16 H161 SING N N 17 3MN C16 H162 SING N N 18 3MN C18 N2 SING N N 19 3MN C18 N1 SING N N 20 3MN C18 O1 DOUB N N 21 3MN N2 C14 SING N N 22 3MN N2 C11 SING N N 23 3MN C14 C4 SING N N 24 3MN C14 C25 SING N N 25 3MN C14 C28 SING N N 26 3MN C4 N1 SING N N 27 3MN C4 O2 DOUB N N 28 3MN C11 C19 SING N N 29 3MN C11 H111 SING N N 30 3MN C11 H112 SING N N 31 3MN C19 C12 SING Y N 32 3MN C19 C6 DOUB Y N 33 3MN C12 C15 DOUB Y N 34 3MN C12 H12 SING N N 35 3MN C15 C23 SING Y N 36 3MN C15 C7 SING N N 37 3MN C23 C5 DOUB Y N 38 3MN C23 H23 SING N N 39 3MN C5 C6 SING Y N 40 3MN C5 H5 SING N N 41 3MN C6 H6 SING N N 42 3MN C7 N3 TRIP N N 43 3MN C20 C13 SING Y N 44 3MN C20 C26 DOUB Y N 45 3MN C20 H20 SING N N 46 3MN C13 C17 DOUB Y N 47 3MN C13 H13 SING N N 48 3MN C17 C24 SING Y N 49 3MN C17 C27 SING Y N 50 3MN C24 C25 DOUB Y N 51 3MN C24 C10 SING Y N 52 3MN C25 C26 SING Y N 53 3MN C26 H26 SING N N 54 3MN C27 C8 DOUB Y N 55 3MN C27 H27 SING N N 56 3MN C8 C9 SING Y N 57 3MN C8 H8 SING N N 58 3MN C9 C10 DOUB Y N 59 3MN C9 H9 SING N N 60 3MN C10 H10 SING N N 61 3MN C28 H281 SING N N 62 3MN C28 H282 SING N N 63 3MN C28 H283 SING N N 64 # 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 3MN SMILES ACDLabs 10.04 "N#Cc1cc(ccc1)CN4C(=O)N(C(=O)C4(c3c2ccccc2ccc3)C)CCCn5ccnc5" 3MN SMILES_CANONICAL CACTVS 3.341 "C[C@@]1(N(Cc2cccc(c2)C#N)C(=O)N(CCCn3ccnc3)C1=O)c4cccc5ccccc45" 3MN SMILES CACTVS 3.341 "C[C]1(N(Cc2cccc(c2)C#N)C(=O)N(CCCn3ccnc3)C1=O)c4cccc5ccccc45" 3MN SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@]1(C(=O)N(C(=O)N1Cc2cccc(c2)C#N)CCCn3ccnc3)c4cccc5c4cccc5" 3MN SMILES "OpenEye OEToolkits" 1.5.0 "CC1(C(=O)N(C(=O)N1Cc2cccc(c2)C#N)CCCn3ccnc3)c4cccc5c4cccc5" 3MN InChI InChI 1.03 "InChI=1S/C28H25N5O2/c1-28(25-12-5-10-23-9-2-3-11-24(23)25)26(34)32(15-6-14-31-16-13-30-20-31)27(35)33(28)19-22-8-4-7-21(17-22)18-29/h2-5,7-13,16-17,20H,6,14-15,19H2,1H3/t28-/m1/s1" 3MN InChIKey InChI 1.03 QRBLNORQTYKILD-MUUNZHRXSA-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 3MN "SYSTEMATIC NAME" ACDLabs 10.04 "3-({(5R)-3-[3-(1H-imidazol-1-yl)propyl]-5-methyl-5-naphthalen-1-yl-2,4-dioxoimidazolidin-1-yl}methyl)benzonitrile" 3MN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-[[(5R)-3-(3-imidazol-1-ylpropyl)-5-methyl-5-naphthalen-1-yl-2,4-dioxo-imidazolidin-1-yl]methyl]benzonitrile" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 3MN "Create component" 2005-11-30 RCSB 3MN "Modify descriptor" 2011-06-04 RCSB #