data_DL3 # _chem_comp.id DL3 _chem_comp.name "~{N}1-[(4-chlorophenyl)methyl]-~{N}1-cyclopentyl-~{N}4-[[2-(methylamino)pyrimidin-4-yl]methyl]-~{N}4-(piperidin-4-ylmethyl)benzene-1,4-disulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H39 Cl N6 O4 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-12-06 _chem_comp.pdbx_modified_date 2017-01-26 _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 647.251 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DL3 _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 5ML3 _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 DL3 C4 C1 C 0 1 Y N N -36.501 0.067 -2.578 5.811 -0.390 -0.909 C4 DL3 1 DL3 C5 C2 C 0 1 Y N N -36.667 0.242 -1.209 6.497 -1.587 -1.044 C5 DL3 2 DL3 C6 C3 C 0 1 Y N N -36.978 -0.861 -0.413 7.881 -1.557 -1.084 C6 DL3 3 DL3 N1 N1 N 0 1 Y N N -37.096 -2.124 -0.948 8.505 -0.394 -0.992 N1 DL3 4 DL3 N3 N2 N 0 1 Y N N -36.617 -1.191 -3.038 6.496 0.739 -0.822 N3 DL3 5 DL3 CBQ C4 C 0 1 N N N -37.473 -4.638 -2.060 9.969 1.945 -0.814 CBQ DL3 6 DL3 NBP N3 N 0 1 N N N -37.015 -3.462 -2.821 8.505 1.932 -0.770 NBP DL3 7 DL3 C2 C5 C 0 1 Y N N -36.905 -2.265 -2.271 7.820 0.733 -0.864 C2 DL3 8 DL3 CAA C6 C 0 1 N N N -36.181 1.173 -3.439 4.305 -0.373 -0.867 CAA DL3 9 DL3 NAH N4 N 0 1 N N N -37.277 2.205 -3.565 3.856 -0.352 0.528 NAH DL3 10 DL3 CAI C7 C 0 1 N N N -37.897 2.513 -4.862 3.777 -1.600 1.291 CAI DL3 11 DL3 CAJ C8 C 0 1 N N N -39.161 1.728 -5.210 2.727 -2.517 0.661 CAJ DL3 12 DL3 CAK C9 C 0 1 N N N -40.011 2.539 -6.104 1.355 -1.839 0.717 CAK DL3 13 DL3 CAL C10 C 0 1 N N N -41.036 1.600 -6.690 0.299 -2.786 0.141 CAL DL3 14 DL3 NAM N5 N 0 1 N N N -41.745 0.812 -5.648 0.281 -4.031 0.919 NAM DL3 15 DL3 CAN C11 C 0 1 N N N -41.468 1.258 -4.260 1.573 -4.724 0.842 CAN DL3 16 DL3 CAO C12 C 0 1 N N N -39.980 1.452 -3.954 2.667 -3.835 1.438 CAO DL3 17 DL3 SAP S1 S 0 1 N N N -36.930 3.810 -2.944 3.437 1.083 1.241 SAP DL3 18 DL3 OAQ O1 O 0 1 N N N -36.221 3.541 -1.643 3.589 0.895 2.641 OAQ DL3 19 DL3 OAR O2 O 0 1 N N N -38.194 4.589 -2.964 4.110 2.103 0.516 OAR DL3 20 DL3 CAS C13 C 0 1 Y N N -35.815 4.675 -4.000 1.714 1.323 0.956 CAS DL3 21 DL3 CAX C14 C 0 1 Y N N -36.247 5.607 -4.943 1.288 1.992 -0.177 CAX DL3 22 DL3 CAW C15 C 0 1 Y N N -35.314 6.251 -5.757 -0.063 2.176 -0.403 CAW DL3 23 DL3 CAT C16 C 0 1 Y N N -34.475 4.402 -3.857 0.790 0.839 1.862 CAT DL3 24 DL3 CAU C17 C 0 1 Y N N -33.539 5.035 -4.651 -0.561 1.028 1.638 CAU DL3 25 DL3 CAV C18 C 0 1 Y N N -33.958 5.965 -5.604 -0.988 1.691 0.503 CAV DL3 26 DL3 SAY S2 S 0 1 N N N -32.750 6.769 -6.541 -2.710 1.927 0.215 SAY DL3 27 DL3 OAZ O3 O 0 1 N N N -33.494 7.430 -7.663 -3.344 1.850 1.485 OAZ DL3 28 DL3 OBA O4 O 0 1 N N N -31.700 5.794 -6.941 -2.823 3.054 -0.643 OBA DL3 29 DL3 NBB N6 N 0 1 N N N -31.928 7.985 -5.668 -3.245 0.622 -0.654 NBB DL3 30 DL3 CBE C19 C 0 1 N N N -32.346 8.898 -4.556 -3.217 0.656 -2.118 CBE DL3 31 DL3 CBF C20 C 0 1 N N N -33.472 8.591 -3.636 -4.652 0.633 -2.673 CBF DL3 32 DL3 CBG C21 C 0 1 N N N -33.223 9.820 -2.728 -4.770 -0.641 -3.535 CBG DL3 33 DL3 CBH C22 C 0 1 N N N -32.420 10.869 -3.532 -3.673 -1.581 -2.977 CBH DL3 34 DL3 CBI C23 C 0 1 N N N -32.418 10.308 -4.950 -2.513 -0.603 -2.663 CBI DL3 35 DL3 CBC C24 C 0 1 N N N -30.533 7.656 -5.226 -3.745 -0.566 0.042 CBC DL3 36 DL3 CBD C25 C 0 1 Y N N -29.589 8.148 -6.169 -5.237 -0.452 0.221 CBD DL3 37 DL3 CBJ C26 C 0 1 Y N N -29.953 8.601 -7.445 -5.753 0.281 1.274 CBJ DL3 38 DL3 CBK C27 C 0 1 Y N N -28.997 9.036 -8.358 -7.121 0.391 1.435 CBK DL3 39 DL3 CBL C28 C 0 1 Y N N -27.668 9.024 -7.976 -7.975 -0.234 0.543 CBL DL3 40 DL3 CL CL1 CL 0 0 N N N -26.464 9.538 -9.078 -9.694 -0.096 0.744 CL DL3 41 DL3 CBM C29 C 0 1 Y N N -27.294 8.573 -6.717 -7.458 -0.967 -0.511 CBM DL3 42 DL3 CBN C30 C 0 1 Y N N -28.255 8.137 -5.821 -6.090 -1.076 -0.671 CBN DL3 43 DL3 H1 H1 H 0 1 N N N -36.556 1.221 -0.766 5.963 -2.523 -1.116 H1 DL3 44 DL3 H2 H2 H 0 1 N N N -37.130 -0.721 0.647 8.445 -2.473 -1.188 H2 DL3 45 DL3 H3 H3 H 0 1 N N N -37.486 -5.519 -2.718 10.363 1.352 0.011 H3 DL3 46 DL3 H4 H4 H 0 1 N N N -36.788 -4.819 -1.218 10.308 1.522 -1.760 H4 DL3 47 DL3 H5 H5 H 0 1 N N N -38.487 -4.453 -1.675 10.326 2.972 -0.727 H5 DL3 48 DL3 H6 H6 H 0 1 N N N -37.651 -3.360 -3.586 8.015 2.764 -0.676 H6 DL3 49 DL3 H7 H7 H 0 1 N N N -35.965 0.777 -4.442 3.937 0.515 -1.381 H7 DL3 50 DL3 H8 H8 H 0 1 N N N -35.284 1.671 -3.041 3.918 -1.265 -1.360 H8 DL3 51 DL3 H9 H9 H 0 1 N N N -37.152 2.313 -5.646 4.747 -2.096 1.278 H9 DL3 52 DL3 H10 H10 H 0 1 N N N -38.155 3.582 -4.865 3.496 -1.379 2.321 H10 DL3 53 DL3 H11 H11 H 0 1 N N N -38.888 0.779 -5.694 2.993 -2.718 -0.376 H11 DL3 54 DL3 H12 H12 H 0 1 N N N -39.403 2.985 -6.905 1.107 -1.603 1.752 H12 DL3 55 DL3 H13 H13 H 0 1 N N N -40.509 3.337 -5.534 1.380 -0.920 0.130 H13 DL3 56 DL3 H14 H14 H 0 1 N N N -41.776 2.190 -7.251 -0.680 -2.311 0.192 H14 DL3 57 DL3 H15 H15 H 0 1 N N N -40.527 0.904 -7.374 0.540 -3.010 -0.898 H15 DL3 58 DL3 H16 H16 H 0 1 N N N -42.729 0.887 -5.812 0.022 -3.855 1.878 H16 DL3 59 DL3 H18 H18 H 0 1 N N N -41.983 2.216 -4.095 1.519 -5.658 1.402 H18 DL3 60 DL3 H19 H19 H 0 1 N N N -41.868 0.503 -3.568 1.808 -4.939 -0.200 H19 DL3 61 DL3 H20 H20 H 0 1 N N N -39.596 0.539 -3.475 3.628 -4.344 1.367 H20 DL3 62 DL3 H21 H21 H 0 1 N N N -39.869 2.303 -3.265 2.440 -3.631 2.485 H21 DL3 63 DL3 H22 H22 H 0 1 N N N -37.299 5.830 -5.043 2.010 2.370 -0.885 H22 DL3 64 DL3 H23 H23 H 0 1 N N N -35.640 6.965 -6.499 -0.396 2.698 -1.287 H23 DL3 65 DL3 H24 H24 H 0 1 N N N -34.151 3.686 -3.117 1.123 0.313 2.744 H24 DL3 66 DL3 H25 H25 H 0 1 N N N -32.489 4.812 -4.535 -1.284 0.649 2.346 H25 DL3 67 DL3 H26 H26 H 0 1 N N N -31.474 8.875 -3.886 -2.699 1.552 -2.461 H26 DL3 68 DL3 H27 H27 H 0 1 N N N -34.453 8.613 -4.133 -5.369 0.596 -1.853 H27 DL3 69 DL3 H28 H28 H 0 1 N N N -33.350 7.633 -3.109 -4.830 1.516 -3.286 H28 DL3 70 DL3 H29 H29 H 0 1 N N N -34.185 10.250 -2.414 -5.755 -1.092 -3.417 H29 DL3 71 DL3 H30 H30 H 0 1 N N N -32.650 9.515 -1.840 -4.580 -0.410 -4.584 H30 DL3 72 DL3 H31 H31 H 0 1 N N N -31.395 10.961 -3.144 -4.015 -2.078 -2.070 H31 DL3 73 DL3 H32 H32 H 0 1 N N N -32.914 11.851 -3.499 -3.372 -2.312 -3.727 H32 DL3 74 DL3 H33 H33 H 0 1 N N N -31.544 10.631 -5.534 -1.957 -0.367 -3.570 H33 DL3 75 DL3 H34 H34 H 0 1 N N N -33.338 10.548 -5.503 -1.851 -1.027 -1.907 H34 DL3 76 DL3 H35 H35 H 0 1 N N N -30.427 6.564 -5.142 -3.517 -1.454 -0.546 H35 DL3 77 DL3 H36 H36 H 0 1 N N N -30.343 8.120 -4.247 -3.267 -0.643 1.019 H36 DL3 78 DL3 H37 H37 H 0 1 N N N -30.996 8.613 -7.725 -5.087 0.768 1.970 H37 DL3 79 DL3 H38 H38 H 0 1 N N N -29.286 9.375 -9.342 -7.524 0.963 2.258 H38 DL3 80 DL3 H39 H39 H 0 1 N N N -26.251 8.562 -6.436 -8.124 -1.454 -1.207 H39 DL3 81 DL3 H40 H40 H 0 1 N N N -27.958 7.786 -4.844 -5.686 -1.644 -1.496 H40 DL3 82 # 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 DL3 CL CBL SING N N 1 DL3 CBK CBL DOUB Y N 2 DL3 CBK CBJ SING Y N 3 DL3 CBL CBM SING Y N 4 DL3 OAZ SAY DOUB N N 5 DL3 CBJ CBD DOUB Y N 6 DL3 OBA SAY DOUB N N 7 DL3 CBM CBN DOUB Y N 8 DL3 CAL CAK SING N N 9 DL3 CAL NAM SING N N 10 DL3 SAY NBB SING N N 11 DL3 SAY CAV SING N N 12 DL3 CBD CBN SING Y N 13 DL3 CBD CBC SING N N 14 DL3 CAK CAJ SING N N 15 DL3 CAW CAV DOUB Y N 16 DL3 CAW CAX SING Y N 17 DL3 NBB CBC SING N N 18 DL3 NBB CBE SING N N 19 DL3 NAM CAN SING N N 20 DL3 CAV CAU SING Y N 21 DL3 CAJ CAI SING N N 22 DL3 CAJ CAO SING N N 23 DL3 CBI CBE SING N N 24 DL3 CBI CBH SING N N 25 DL3 CAX CAS DOUB Y N 26 DL3 CAI NAH SING N N 27 DL3 CAU CAT DOUB Y N 28 DL3 CBE CBF SING N N 29 DL3 CAN CAO SING N N 30 DL3 CAS CAT SING Y N 31 DL3 CAS SAP SING N N 32 DL3 CBF CBG SING N N 33 DL3 NAH CAA SING N N 34 DL3 NAH SAP SING N N 35 DL3 CBH CBG SING N N 36 DL3 CAA C4 SING N N 37 DL3 N3 C4 DOUB Y N 38 DL3 N3 C2 SING Y N 39 DL3 OAR SAP DOUB N N 40 DL3 SAP OAQ DOUB N N 41 DL3 NBP C2 SING N N 42 DL3 NBP CBQ SING N N 43 DL3 C4 C5 SING Y N 44 DL3 C2 N1 DOUB Y N 45 DL3 C5 C6 DOUB Y N 46 DL3 N1 C6 SING Y N 47 DL3 C5 H1 SING N N 48 DL3 C6 H2 SING N N 49 DL3 CBQ H3 SING N N 50 DL3 CBQ H4 SING N N 51 DL3 CBQ H5 SING N N 52 DL3 NBP H6 SING N N 53 DL3 CAA H7 SING N N 54 DL3 CAA H8 SING N N 55 DL3 CAI H9 SING N N 56 DL3 CAI H10 SING N N 57 DL3 CAJ H11 SING N N 58 DL3 CAK H12 SING N N 59 DL3 CAK H13 SING N N 60 DL3 CAL H14 SING N N 61 DL3 CAL H15 SING N N 62 DL3 NAM H16 SING N N 63 DL3 CAN H18 SING N N 64 DL3 CAN H19 SING N N 65 DL3 CAO H20 SING N N 66 DL3 CAO H21 SING N N 67 DL3 CAX H22 SING N N 68 DL3 CAW H23 SING N N 69 DL3 CAT H24 SING N N 70 DL3 CAU H25 SING N N 71 DL3 CBE H26 SING N N 72 DL3 CBF H27 SING N N 73 DL3 CBF H28 SING N N 74 DL3 CBG H29 SING N N 75 DL3 CBG H30 SING N N 76 DL3 CBH H31 SING N N 77 DL3 CBH H32 SING N N 78 DL3 CBI H33 SING N N 79 DL3 CBI H34 SING N N 80 DL3 CBC H35 SING N N 81 DL3 CBC H36 SING N N 82 DL3 CBJ H37 SING N N 83 DL3 CBK H38 SING N N 84 DL3 CBM H39 SING N N 85 DL3 CBN H40 SING N N 86 # 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 DL3 InChI InChI 1.03 "InChI=1S/C30H39ClN6O4S2/c1-32-30-34-19-16-26(35-30)22-36(20-24-14-17-33-18-15-24)42(38,39)28-10-12-29(13-11-28)43(40,41)37(27-4-2-3-5-27)21-23-6-8-25(31)9-7-23/h6-13,16,19,24,27,33H,2-5,14-15,17-18,20-22H2,1H3,(H,32,34,35)" DL3 InChIKey InChI 1.03 FWBBCSKXUXMTJY-UHFFFAOYSA-N DL3 SMILES_CANONICAL CACTVS 3.385 "CNc1nccc(CN(CC2CCNCC2)[S](=O)(=O)c3ccc(cc3)[S](=O)(=O)N(Cc4ccc(Cl)cc4)C5CCCC5)n1" DL3 SMILES CACTVS 3.385 "CNc1nccc(CN(CC2CCNCC2)[S](=O)(=O)c3ccc(cc3)[S](=O)(=O)N(Cc4ccc(Cl)cc4)C5CCCC5)n1" DL3 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CNc1nccc(n1)CN(CC2CCNCC2)S(=O)(=O)c3ccc(cc3)S(=O)(=O)N(Cc4ccc(cc4)Cl)C5CCCC5" DL3 SMILES "OpenEye OEToolkits" 2.0.6 "CNc1nccc(n1)CN(CC2CCNCC2)S(=O)(=O)c3ccc(cc3)S(=O)(=O)N(Cc4ccc(cc4)Cl)C5CCCC5" # 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 DL3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}1-[(4-chlorophenyl)methyl]-~{N}1-cyclopentyl-~{N}4-[[2-(methylamino)pyrimidin-4-yl]methyl]-~{N}4-(piperidin-4-ylmethyl)benzene-1,4-disulfonamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site DL3 "Create component" 2016-12-06 RCSB DL3 "Initial release" 2017-02-01 RCSB #