data_1AY # _chem_comp.id 1AY _chem_comp.name "(1R)-N~2~-[5-chloro-2-(5-chloropyridin-2-yl)-6-methylpyrimidin-4-yl]-1-phenyl-N~1~-(4-phenylbutyl)ethane-1,2-diamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H29 Cl2 N5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-11-16 _chem_comp.pdbx_modified_date 2014-03-26 _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 506.469 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1AY _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 4HXX _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 1AY C3 C3 C 0 1 Y N N 21.727 19.601 13.312 -5.218 0.655 -0.161 C3 1AY 1 1AY C5 C5 C 0 1 Y N N 22.300 18.438 13.795 -6.414 1.343 -0.346 C5 1AY 2 1AY C6 C6 C 0 1 Y N N 22.961 17.610 12.897 -7.582 0.624 -0.538 C6 1AY 3 1AY C4 C4 C 0 1 Y N N 21.054 20.448 14.173 -3.958 1.412 0.046 C4 1AY 4 1AY N2 N2 N 0 1 Y N N 21.810 19.912 11.978 -5.194 -0.671 -0.162 N2 1AY 5 1AY CL8 CL8 CL 0 0 N N N 23.869 16.908 10.406 -8.947 -1.712 -0.775 CL8 1AY 6 1AY C7 C7 C 0 1 Y N N 23.004 17.950 11.550 -7.512 -0.763 -0.538 C7 1AY 7 1AY C1 C1 C 0 1 Y N N 22.432 19.114 11.094 -6.290 -1.381 -0.337 C1 1AY 8 1AY N25 N25 N 0 1 Y N N 20.493 21.559 13.649 -3.996 2.737 0.056 N25 1AY 9 1AY C23 C23 C 0 1 Y N N 19.832 22.449 14.413 -2.893 3.448 0.238 C23 1AY 10 1AY C24 C24 C 0 1 N N N 19.224 23.697 13.794 -2.951 4.953 0.247 C24 1AY 11 1AY N9 N9 N 0 1 Y N N 20.985 20.190 15.509 -2.825 0.746 0.221 N9 1AY 12 1AY C10 C10 C 0 1 Y N N 20.322 21.057 16.331 -1.682 1.394 0.409 C10 1AY 13 1AY C21 C21 C 0 1 Y N N 19.748 22.200 15.774 -1.689 2.793 0.419 C21 1AY 14 1AY CL2 CL2 CL 0 0 N N N 18.898 23.418 16.769 -0.220 3.686 0.660 CL2 1AY 15 1AY N11 N11 N 0 1 N N N 20.233 20.813 17.669 -0.499 0.695 0.592 N11 1AY 16 1AY C12 C12 C 0 1 N N N 20.797 19.622 18.323 -0.504 -0.770 0.580 C12 1AY 17 1AY C13 C13 C 0 1 N N R 20.671 19.838 19.848 0.918 -1.287 0.803 C13 1AY 18 1AY C14 C14 C 0 1 Y N N 19.317 19.528 20.432 0.934 -2.788 0.668 C14 1AY 19 1AY C26 C26 C 0 1 Y N N 18.269 20.467 20.384 0.962 -3.369 -0.586 C26 1AY 20 1AY C27 C27 C 0 1 Y N N 17.014 20.169 20.939 0.976 -4.745 -0.709 C27 1AY 21 1AY C28 C28 C 0 1 Y N N 16.790 18.933 21.562 0.963 -5.541 0.421 C28 1AY 22 1AY C29 C29 C 0 1 Y N N 17.826 17.994 21.627 0.936 -4.960 1.675 C29 1AY 23 1AY C30 C30 C 0 1 Y N N 19.079 18.296 21.071 0.926 -3.583 1.799 C30 1AY 24 1AY N15 N15 N 0 1 N N N 21.767 19.637 20.651 1.816 -0.696 -0.198 N15 1AY 25 1AY C16 C16 C 0 1 N N N 22.553 20.710 21.261 3.201 -0.662 0.292 C16 1AY 26 1AY C17 C17 C 0 1 N N N 23.317 20.298 22.525 4.105 -0.042 -0.775 C17 1AY 27 1AY C18 C18 C 0 1 N N N 22.429 19.715 23.632 5.547 -0.007 -0.264 C18 1AY 28 1AY C19 C19 C 0 1 N N N 23.039 18.445 24.236 6.451 0.614 -1.332 C19 1AY 29 1AY C31 C31 C 0 1 Y N N 22.026 17.335 24.477 7.871 0.648 -0.829 C31 1AY 30 1AY C36 C36 C 0 1 Y N N 21.188 16.874 23.447 8.328 1.747 -0.125 C36 1AY 31 1AY C35 C35 C 0 1 Y N N 20.264 15.852 23.687 9.631 1.778 0.336 C35 1AY 32 1AY C34 C34 C 0 1 Y N N 20.176 15.271 24.957 10.476 0.711 0.094 C34 1AY 33 1AY C33 C33 C 0 1 Y N N 21.012 15.719 25.988 10.018 -0.387 -0.609 C33 1AY 34 1AY C32 C32 C 0 1 Y N N 21.938 16.743 25.742 8.714 -0.421 -1.066 C32 1AY 35 1AY H1 H1 H 0 1 N N N 22.235 18.181 14.842 -6.431 2.423 -0.340 H1 1AY 36 1AY H2 H2 H 0 1 N N N 23.439 16.706 13.244 -8.524 1.130 -0.684 H2 1AY 37 1AY H3 H3 H 0 1 N N N 22.482 19.381 10.049 -6.233 -2.459 -0.328 H3 1AY 38 1AY H4 H4 H 0 1 N N N 19.424 23.705 12.712 -3.124 5.304 1.265 H4 1AY 39 1AY H5 H5 H 0 1 N N N 18.138 23.700 13.966 -2.006 5.356 -0.120 H5 1AY 40 1AY H6 H6 H 0 1 N N N 19.671 24.590 14.256 -3.763 5.290 -0.396 H6 1AY 41 1AY H7 H7 H 0 1 N N N 20.661 21.598 18.118 0.332 1.176 0.729 H7 1AY 42 1AY H8 H8 H 0 1 N N N 20.236 18.725 18.021 -1.154 -1.137 1.375 H8 1AY 43 1AY H9 H9 H 0 1 N N N 21.855 19.504 18.045 -0.873 -1.123 -0.383 H9 1AY 44 1AY H10 H10 H 0 1 N N N 20.621 20.937 19.862 1.253 -1.008 1.802 H10 1AY 45 1AY H11 H11 H 0 1 N N N 18.432 21.426 19.916 0.972 -2.747 -1.469 H11 1AY 46 1AY H12 H12 H 0 1 N N N 16.217 20.896 20.886 0.998 -5.199 -1.689 H12 1AY 47 1AY H13 H13 H 0 1 N N N 15.824 18.707 21.989 0.974 -6.617 0.324 H13 1AY 48 1AY H14 H14 H 0 1 N N N 17.662 17.039 22.104 0.925 -5.582 2.558 H14 1AY 49 1AY H15 H15 H 0 1 N N N 19.876 17.570 21.135 0.908 -3.129 2.778 H15 1AY 50 1AY H16 H16 H 0 1 N N N 21.444 19.074 21.412 1.755 -1.190 -1.075 H16 1AY 51 1AY H18 H18 H 0 1 N N N 23.283 21.066 20.519 3.250 -0.064 1.202 H18 1AY 52 1AY H19 H19 H 0 1 N N N 21.869 21.530 21.525 3.535 -1.677 0.506 H19 1AY 53 1AY H20 H20 H 0 1 N N N 24.063 19.540 22.246 4.056 -0.640 -1.685 H20 1AY 54 1AY H21 H21 H 0 1 N N N 23.828 21.186 22.924 3.770 0.974 -0.989 H21 1AY 55 1AY H22 H22 H 0 1 N N N 22.310 20.466 24.427 5.596 0.591 0.646 H22 1AY 56 1AY H23 H23 H 0 1 N N N 21.444 19.471 23.208 5.881 -1.022 -0.051 H23 1AY 57 1AY H24 H24 H 0 1 N N N 23.810 18.068 23.547 6.402 0.016 -2.242 H24 1AY 58 1AY H25 H25 H 0 1 N N N 23.503 18.706 25.198 6.116 1.629 -1.545 H25 1AY 59 1AY H26 H26 H 0 1 N N N 21.258 17.312 22.463 7.668 2.580 0.064 H26 1AY 60 1AY H27 H27 H 0 1 N N N 19.618 15.511 22.892 9.989 2.637 0.885 H27 1AY 61 1AY H28 H28 H 0 1 N N N 19.465 14.479 25.142 11.494 0.736 0.454 H28 1AY 62 1AY H29 H29 H 0 1 N N N 20.943 15.276 26.971 10.679 -1.221 -0.799 H29 1AY 63 1AY H30 H30 H 0 1 N N N 22.589 17.078 26.536 8.355 -1.281 -1.612 H30 1AY 64 # 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 1AY CL8 C7 SING N N 1 1AY C1 C7 DOUB Y N 2 1AY C1 N2 SING Y N 3 1AY C7 C6 SING Y N 4 1AY N2 C3 DOUB Y N 5 1AY C6 C5 DOUB Y N 6 1AY C3 C5 SING Y N 7 1AY C3 C4 SING N N 8 1AY N25 C4 DOUB Y N 9 1AY N25 C23 SING Y N 10 1AY C24 C23 SING N N 11 1AY C4 N9 SING Y N 12 1AY C23 C21 DOUB Y N 13 1AY N9 C10 DOUB Y N 14 1AY C21 C10 SING Y N 15 1AY C21 CL2 SING N N 16 1AY C10 N11 SING N N 17 1AY N11 C12 SING N N 18 1AY C12 C13 SING N N 19 1AY C13 C14 SING N N 20 1AY C13 N15 SING N N 21 1AY C26 C14 DOUB Y N 22 1AY C26 C27 SING Y N 23 1AY C14 C30 SING Y N 24 1AY N15 C16 SING N N 25 1AY C27 C28 DOUB Y N 26 1AY C30 C29 DOUB Y N 27 1AY C16 C17 SING N N 28 1AY C28 C29 SING Y N 29 1AY C17 C18 SING N N 30 1AY C36 C35 DOUB Y N 31 1AY C36 C31 SING Y N 32 1AY C18 C19 SING N N 33 1AY C35 C34 SING Y N 34 1AY C19 C31 SING N N 35 1AY C31 C32 DOUB Y N 36 1AY C34 C33 DOUB Y N 37 1AY C32 C33 SING Y N 38 1AY C5 H1 SING N N 39 1AY C6 H2 SING N N 40 1AY C1 H3 SING N N 41 1AY C24 H4 SING N N 42 1AY C24 H5 SING N N 43 1AY C24 H6 SING N N 44 1AY N11 H7 SING N N 45 1AY C12 H8 SING N N 46 1AY C12 H9 SING N N 47 1AY C13 H10 SING N N 48 1AY C26 H11 SING N N 49 1AY C27 H12 SING N N 50 1AY C28 H13 SING N N 51 1AY C29 H14 SING N N 52 1AY C30 H15 SING N N 53 1AY N15 H16 SING N N 54 1AY C16 H18 SING N N 55 1AY C16 H19 SING N N 56 1AY C17 H20 SING N N 57 1AY C17 H21 SING N N 58 1AY C18 H22 SING N N 59 1AY C18 H23 SING N N 60 1AY C19 H24 SING N N 61 1AY C19 H25 SING N N 62 1AY C36 H26 SING N N 63 1AY C35 H27 SING N N 64 1AY C34 H28 SING N N 65 1AY C33 H29 SING N N 66 1AY C32 H30 SING N N 67 # 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 1AY SMILES ACDLabs 12.01 "Clc4cnc(c1nc(c(Cl)c(n1)NCC(c2ccccc2)NCCCCc3ccccc3)C)cc4" 1AY InChI InChI 1.03 "InChI=1S/C28H29Cl2N5/c1-20-26(30)28(35-27(34-20)24-16-15-23(29)18-32-24)33-19-25(22-13-6-3-7-14-22)31-17-9-8-12-21-10-4-2-5-11-21/h2-7,10-11,13-16,18,25,31H,8-9,12,17,19H2,1H3,(H,33,34,35)/t25-/m0/s1" 1AY InChIKey InChI 1.03 UZZVALJVPJZKDU-VWLOTQADSA-N 1AY SMILES_CANONICAL CACTVS 3.385 "Cc1nc(nc(NC[C@H](NCCCCc2ccccc2)c3ccccc3)c1Cl)c4ccc(Cl)cn4" 1AY SMILES CACTVS 3.385 "Cc1nc(nc(NC[CH](NCCCCc2ccccc2)c3ccccc3)c1Cl)c4ccc(Cl)cn4" 1AY SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1c(c(nc(n1)c2ccc(cn2)Cl)NC[C@@H](c3ccccc3)NCCCCc4ccccc4)Cl" 1AY SMILES "OpenEye OEToolkits" 1.7.6 "Cc1c(c(nc(n1)c2ccc(cn2)Cl)NCC(c3ccccc3)NCCCCc4ccccc4)Cl" # 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 1AY "SYSTEMATIC NAME" ACDLabs 12.01 "(1R)-N~2~-[5-chloro-2-(5-chloropyridin-2-yl)-6-methylpyrimidin-4-yl]-1-phenyl-N~1~-(4-phenylbutyl)ethane-1,2-diamine" 1AY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(1R)-N'-[5-chloranyl-2-(5-chloranylpyridin-2-yl)-6-methyl-pyrimidin-4-yl]-1-phenyl-N-(4-phenylbutyl)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 1AY "Create component" 2012-11-16 RCSB 1AY "Modify name" 2012-11-30 RCSB 1AY "Other modification" 2013-04-03 RCSB 1AY "Initial release" 2013-04-03 RCSB 1AY "Other modification" 2013-04-11 RCSB 1AY "Modify formula" 2014-03-26 RCSB 1AY "Modify name" 2013-03-26 RCSB #