data_5I1 # _chem_comp.id 5I1 _chem_comp.name "N-[4-[(3R)-3-[[5-chloranyl-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]carbonylphenyl]-4-(dimethylamino)butanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H34 Cl N7 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-08-17 _chem_comp.pdbx_modified_date 2016-06-10 _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 560.090 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5I1 _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 5ACB _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 5I1 N1 N1 N 0 1 Y N N -1.514 -13.998 41.142 2.928 0.778 -0.200 N1 5I1 1 5I1 C2 C2 C 0 1 Y N N -0.989 -14.703 40.136 3.591 -0.316 0.145 C2 5I1 2 5I1 N3 N3 N 0 1 Y N N -0.326 -14.071 39.139 4.913 -0.366 0.122 N3 5I1 3 5I1 C4 C4 C 0 1 Y N N -0.133 -12.736 39.071 5.625 0.696 -0.254 C4 5I1 4 5I1 C5 C5 C 0 1 Y N N -0.681 -11.972 40.121 4.951 1.867 -0.625 C5 5I1 5 5I1 CL5 CL5 CL 0 0 N N N -0.583 -10.257 40.266 5.830 3.279 -1.123 CL5 5I1 6 5I1 C6 C6 C 0 1 Y N N -1.365 -12.614 41.145 3.570 1.872 -0.585 C6 5I1 7 5I1 CAB CAB C 0 1 N N N -0.779 -18.375 39.321 0.867 -1.728 -0.819 CAB 5I1 8 5I1 NAD NAD N 0 1 N N N -0.764 -19.172 38.053 -0.598 -1.818 -0.739 NAD 5I1 9 5I1 OAE OAE O 0 1 N N N -0.029 -20.765 36.645 -0.870 -0.402 -2.429 OAE 5I1 10 5I1 CAG CAG C 0 1 N N N 5.398 -28.048 44.558 -10.980 2.311 2.773 CAG 5I1 11 5I1 CAH CAH C 0 1 N N N 0.066 -20.196 37.732 -1.376 -1.088 -1.562 CAH 5I1 12 5I1 CAI CAI C 0 1 Y N N 0.540 -12.214 38.013 7.103 0.640 -0.279 CAI 5I1 13 5I1 CAJ CAJ C 0 1 Y N N 2.913 -22.061 40.167 -5.600 -1.179 -1.123 CAJ 5I1 14 5I1 CAK CAK C 0 1 Y N N 3.273 -21.520 38.931 -4.865 -2.355 -1.013 CAK 5I1 15 5I1 CAL CAL C 0 1 Y N N 2.321 -20.886 38.139 -3.496 -2.329 -1.155 CAL 5I1 16 5I1 CAM CAM C 0 1 Y N N 0.998 -20.782 38.574 -2.844 -1.119 -1.410 CAM 5I1 17 5I1 CAN CAN C 0 1 Y N N 0.611 -21.373 39.773 -3.585 0.060 -1.520 CAN 5I1 18 5I1 CAO CAO C 0 1 Y N N 1.563 -22.013 40.567 -4.954 0.027 -1.377 CAO 5I1 19 5I1 CAP CAP C 0 1 N N N 3.946 -22.821 42.191 -7.628 -0.182 -0.395 CAP 5I1 20 5I1 NAR NAR N 0 1 N N N 5.576 -26.672 44.047 -11.551 2.182 1.426 NAR 5I1 21 5I1 CAT CAT C 0 1 N N N -1.871 -16.568 37.913 0.905 -2.442 1.575 CAT 5I1 22 5I1 OAU OAU O 0 1 N N N 3.290 -22.171 43.011 -7.011 0.808 -0.062 OAU 5I1 23 5I1 CAV CAV C 0 1 Y N N 1.546 -12.781 37.316 7.983 0.155 0.797 CAV 5I1 24 5I1 CAW CAW C 0 1 Y N N 1.889 -11.908 36.344 9.295 0.294 0.315 CAW 5I1 25 5I1 CAX CAX C 0 1 Y N N 2.872 -12.154 35.466 10.361 -0.088 1.123 CAX 5I1 26 5I1 CAY CAY C 0 1 Y N N 3.584 -13.347 35.529 10.119 -0.596 2.381 CAY 5I1 27 5I1 CAZ CAZ C 0 1 Y N N 3.242 -14.258 36.522 8.820 -0.732 2.850 CAZ 5I1 28 5I1 CBA CBA C 0 1 N N N -1.526 -17.323 36.660 -0.623 -2.385 1.634 CBA 5I1 29 5I1 NBB NBB N 0 1 N N N -1.137 -16.033 40.145 2.881 -1.438 0.540 NBB 5I1 30 5I1 CBD CBD C 0 1 Y N N 2.208 -13.950 37.414 7.759 -0.362 2.072 CBD 5I1 31 5I1 CBE CBE C 0 1 Y N N 0.273 -11.031 37.449 7.912 1.020 -1.301 CBE 5I1 32 5I1 CBG CBG C 0 1 N N N -1.733 -18.735 37.012 -1.197 -2.720 0.254 CBG 5I1 33 5I1 CBH CBH C 0 1 N N R -0.823 -16.860 38.975 1.417 -1.404 0.574 CBH 5I1 34 5I1 NBI NBI N 0 1 N N N 3.857 -22.727 40.843 -6.987 -1.210 -0.985 NBI 5I1 35 5I1 CBJ CBJ C 0 1 N N N 5.017 -23.848 42.651 -9.113 -0.261 -0.149 CBJ 5I1 36 5I1 NBK NBK N 0 1 Y N N 1.105 -10.846 36.439 9.214 0.823 -0.955 NBK 5I1 37 5I1 CBL CBL C 0 1 N N N 4.473 -25.234 42.184 -9.588 1.027 0.527 CBL 5I1 38 5I1 CBM CBM C 0 1 N N N 4.331 -26.267 43.334 -11.095 0.946 0.777 CBM 5I1 39 5I1 CBN CBN C 0 1 N N N 5.932 -25.762 45.165 -13.018 2.245 1.468 CBN 5I1 40 5I1 H6 H6 H 0 1 N N N -1.786 -12.033 41.952 3.018 2.757 -0.864 H6 5I1 41 5I1 HAB HAB H 0 1 N N N -1.667 -18.643 39.913 1.273 -2.680 -1.160 HAB 5I1 42 5I1 HABA HABA H 0 0 N N N 0.129 -18.593 39.903 1.147 -0.938 -1.515 HABA 5I1 43 5I1 HAG HAG H 0 1 N N N 6.309 -28.364 45.088 -9.892 2.332 2.706 HAG 5I1 44 5I1 HAGA HAGA H 0 0 N N N 4.544 -28.074 45.250 -11.333 3.234 3.231 HAGA 5I1 45 5I1 HAGB HAGB H 0 0 N N N 5.209 -28.730 43.716 -11.290 1.462 3.382 HAGB 5I1 46 5I1 HAK HAK H 0 1 N N N 4.295 -21.594 38.589 -5.369 -3.290 -0.816 HAK 5I1 47 5I1 HAL HAL H 0 1 N N N 2.606 -20.472 37.183 -2.926 -3.243 -1.069 HAL 5I1 48 5I1 HAN HAN H 0 1 N N N -0.422 -21.336 40.087 -3.085 0.997 -1.716 HAN 5I1 49 5I1 HAO HAO H 0 1 N N N 1.263 -22.475 41.496 -5.528 0.938 -1.462 HAO 5I1 50 5I1 HAT HAT H 0 1 N N N -1.888 -15.489 37.700 1.315 -2.228 2.562 HAT 5I1 51 5I1 HATA HATA H 0 0 N N N -2.860 -16.886 38.274 1.219 -3.437 1.259 HATA 5I1 52 5I1 HAX HAX H 0 1 N N N 3.112 -11.423 34.708 11.375 0.013 0.766 HAX 5I1 53 5I1 HAY HAY H 0 1 N N N 4.378 -13.559 34.828 10.948 -0.893 3.006 HAY 5I1 54 5I1 HAZ HAZ H 0 1 N N N 3.770 -15.196 36.605 8.646 -1.133 3.838 HAZ 5I1 55 5I1 HBA HBA H 0 1 N N N -2.188 -17.027 35.833 -0.986 -3.108 2.364 HBA 5I1 56 5I1 HBAA HBAA H 0 0 N N N -0.479 -17.143 36.374 -0.939 -1.383 1.926 HBAA 5I1 57 5I1 HNBB HNBB H 0 0 N N N -0.563 -16.373 40.890 3.354 -2.246 0.796 HNBB 5I1 58 5I1 HBD HBD H 0 1 N N N 1.939 -14.655 38.187 6.751 -0.469 2.443 HBD 5I1 59 5I1 HBE HBE H 0 1 N N N -0.495 -10.341 37.766 7.574 1.421 -2.246 HBE 5I1 60 5I1 HBG HBG H 0 1 N N N -1.598 -19.354 36.112 -2.279 -2.585 0.265 HBG 5I1 61 5I1 HBGA HBGA H 0 0 N N N -2.756 -18.864 37.396 -0.959 -3.753 0.000 HBGA 5I1 62 5I1 HBH HBH H 0 1 N N N 0.163 -16.571 38.582 1.082 -0.411 0.875 HBH 5I1 63 5I1 HNBI HNBI H 0 0 N N N 4.558 -23.196 40.306 -7.490 -1.971 -1.313 HNBI 5I1 64 5I1 HBJ HBJ H 0 1 N N N 5.987 -23.634 42.178 -9.633 -0.386 -1.099 HBJ 5I1 65 5I1 HBJA HBJA H 0 0 N N N 5.130 -23.825 43.745 -9.329 -1.112 0.497 HBJA 5I1 66 5I1 HNBK HNBK H 0 0 N N N 1.137 -10.041 35.847 9.975 1.023 -1.523 HNBK 5I1 67 5I1 HBL HBL H 0 1 N N N 3.483 -25.083 41.728 -9.068 1.151 1.477 HBL 5I1 68 5I1 HBLA HBLA H 0 0 N N N 5.164 -25.643 41.433 -9.372 1.877 -0.119 HBLA 5I1 69 5I1 HBM HBM H 0 1 N N N 3.884 -27.177 42.907 -11.311 0.095 1.423 HBM 5I1 70 5I1 HBMA HBMA H 0 0 N N N 3.647 -25.838 44.081 -11.615 0.821 -0.173 HBMA 5I1 71 5I1 HBN HBN H 0 1 N N N 6.063 -24.740 44.779 -13.328 3.170 1.954 HBN 5I1 72 5I1 HBNA HBNA H 0 0 N N N 5.127 -25.770 45.915 -13.412 2.218 0.452 HBNA 5I1 73 5I1 HBNB HBNB H 0 0 N N N 6.869 -26.102 45.630 -13.402 1.393 2.030 HBNB 5I1 74 # 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 5I1 N1 C2 DOUB Y N 1 5I1 N1 C6 SING Y N 2 5I1 C2 N3 SING Y N 3 5I1 C2 NBB SING N N 4 5I1 N3 C4 DOUB Y N 5 5I1 C4 C5 SING Y N 6 5I1 C4 CAI SING N N 7 5I1 C5 CL5 SING N N 8 5I1 C5 C6 DOUB Y N 9 5I1 CAB NAD SING N N 10 5I1 CAB CBH SING N N 11 5I1 NAD CAH SING N N 12 5I1 NAD CBG SING N N 13 5I1 OAE CAH DOUB N N 14 5I1 CAG NAR SING N N 15 5I1 CAH CAM SING N N 16 5I1 CAI CAV SING Y N 17 5I1 CAI CBE DOUB Y N 18 5I1 CAJ CAK DOUB Y N 19 5I1 CAJ CAO SING Y N 20 5I1 CAJ NBI SING N N 21 5I1 CAK CAL SING Y N 22 5I1 CAL CAM DOUB Y N 23 5I1 CAM CAN SING Y N 24 5I1 CAN CAO DOUB Y N 25 5I1 CAP OAU DOUB N N 26 5I1 CAP NBI SING N N 27 5I1 CAP CBJ SING N N 28 5I1 NAR CBM SING N N 29 5I1 NAR CBN SING N N 30 5I1 CAT CBA SING N N 31 5I1 CAT CBH SING N N 32 5I1 CAV CAW DOUB Y N 33 5I1 CAV CBD SING Y N 34 5I1 CAW CAX SING Y N 35 5I1 CAW NBK SING Y N 36 5I1 CAX CAY DOUB Y N 37 5I1 CAY CAZ SING Y N 38 5I1 CAZ CBD DOUB Y N 39 5I1 CBA CBG SING N N 40 5I1 NBB CBH SING N N 41 5I1 CBE NBK SING Y N 42 5I1 CBJ CBL SING N N 43 5I1 CBL CBM SING N N 44 5I1 C6 H6 SING N N 45 5I1 CAB HAB SING N N 46 5I1 CAB HABA SING N N 47 5I1 CAG HAG SING N N 48 5I1 CAG HAGA SING N N 49 5I1 CAG HAGB SING N N 50 5I1 CAK HAK SING N N 51 5I1 CAL HAL SING N N 52 5I1 CAN HAN SING N N 53 5I1 CAO HAO SING N N 54 5I1 CAT HAT SING N N 55 5I1 CAT HATA SING N N 56 5I1 CAX HAX SING N N 57 5I1 CAY HAY SING N N 58 5I1 CAZ HAZ SING N N 59 5I1 CBA HBA SING N N 60 5I1 CBA HBAA SING N N 61 5I1 NBB HNBB SING N N 62 5I1 CBD HBD SING N N 63 5I1 CBE HBE SING N N 64 5I1 CBG HBG SING N N 65 5I1 CBG HBGA SING N N 66 5I1 CBH HBH SING N N 67 5I1 NBI HNBI SING N N 68 5I1 CBJ HBJ SING N N 69 5I1 CBJ HBJA SING N N 70 5I1 NBK HNBK SING N N 71 5I1 CBL HBL SING N N 72 5I1 CBL HBLA SING N N 73 5I1 CBM HBM SING N N 74 5I1 CBM HBMA SING N N 75 5I1 CBN HBN SING N N 76 5I1 CBN HBNA SING N N 77 5I1 CBN HBNB SING N N 78 # 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 5I1 InChI InChI 1.03 "InChI=1S/C30H34ClN7O2/c1-37(2)15-6-10-27(39)34-21-13-11-20(12-14-21)29(40)38-16-5-7-22(19-38)35-30-33-18-25(31)28(36-30)24-17-32-26-9-4-3-8-23(24)26/h3-4,8-9,11-14,17-18,22,32H,5-7,10,15-16,19H2,1-2H3,(H,34,39)(H,33,35,36)/t22-/m1/s1" 5I1 InChIKey InChI 1.03 ZVKCKFIOVYZRHX-JOCHJYFZSA-N 5I1 SMILES_CANONICAL CACTVS 3.385 "CN(C)CCCC(=O)Nc1ccc(cc1)C(=O)N2CCC[C@H](C2)Nc3ncc(Cl)c(n3)c4c[nH]c5ccccc45" 5I1 SMILES CACTVS 3.385 "CN(C)CCCC(=O)Nc1ccc(cc1)C(=O)N2CCC[CH](C2)Nc3ncc(Cl)c(n3)c4c[nH]c5ccccc45" 5I1 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CN(C)CCCC(=O)Nc1ccc(cc1)C(=O)N2CCC[C@H](C2)Nc3ncc(c(n3)c4c[nH]c5c4cccc5)Cl" 5I1 SMILES "OpenEye OEToolkits" 1.7.6 "CN(C)CCCC(=O)Nc1ccc(cc1)C(=O)N2CCCC(C2)Nc3ncc(c(n3)c4c[nH]c5c4cccc5)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 5I1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[4-[(3R)-3-[[5-chloranyl-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]carbonylphenyl]-4-(dimethylamino)butanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5I1 "Create component" 2015-08-17 EBI 5I1 "Initial release" 2016-06-15 RCSB #