data_CP4 # _chem_comp.id CP4 _chem_comp.name "BIS[5-CHLORO-1H-INDOL-2-YL-CARBONYL-AMINOETHYL]-ETHYLENE GLYCOL" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H24 Cl2 N4 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "CP-526423; 1,2-BIS(2-(5-CHLOROINDOLE-2-CARBONYLAMINO)ETHOXY)ETHANE" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2000-03-22 _chem_comp.pdbx_modified_date 2020-06-17 _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 503.378 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CP4 _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 1EM6 _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 CP4 C0 C0 C 0 1 Y N N -6.128 35.074 73.049 0.518 -0.945 -7.472 C0 CP4 1 CP4 C1 C1 C 0 1 Y N N -4.867 34.692 73.510 -0.110 0.247 -7.063 C1 CP4 2 CP4 C2 C2 C 0 1 Y N N -5.814 35.705 71.715 1.444 -1.292 -6.459 C2 CP4 3 CP4 C3 C3 C 0 1 Y N N -7.310 34.844 73.797 0.158 -1.537 -8.689 C3 CP4 4 CP4 N4 N4 N 0 1 Y N N -3.947 35.035 72.592 0.424 0.597 -5.846 N4 CP4 5 CP4 C5 C5 C 0 1 Y N N -4.700 34.042 74.769 -1.079 0.824 -7.879 C5 CP4 6 CP4 C6 C6 C 0 1 Y N N -4.484 35.622 71.546 1.369 -0.345 -5.487 C6 CP4 7 CP4 C7 C7 C 0 1 Y N N -7.173 34.198 75.064 -0.791 -0.949 -9.475 C7 CP4 8 CP4 C8 C8 C 0 1 Y N N -5.884 33.802 75.547 -1.413 0.226 -9.073 C8 CP4 9 CP4 C9 C9 C 0 1 N N N -3.673 36.110 70.393 2.166 -0.326 -4.252 C9 CP4 10 CP4 CL10 CL10 CL 0 0 N N N -8.588 33.884 76.023 -1.231 -1.682 -10.986 CL10 CP4 11 CP4 N11 N11 N 0 1 N N N -4.265 36.746 69.328 2.002 0.670 -3.359 N11 CP4 12 CP4 O12 O12 O 0 1 N N N -2.452 35.934 70.466 2.973 -1.209 -4.035 O12 CP4 13 CP4 C13 C13 C 0 1 N N N -3.475 37.303 68.218 2.796 0.689 -2.129 C13 CP4 14 CP4 C14 C14 C 0 1 N N N -3.663 36.593 66.867 2.419 1.916 -1.297 C14 CP4 15 CP4 O15 O15 O 0 1 N N N -3.011 35.310 67.003 1.030 1.859 -0.967 O15 CP4 16 CP4 C16 C16 C 0 1 N N N -1.674 35.224 66.444 0.740 3.026 -0.194 C16 CP4 17 CP4 C17 C17 C 0 1 N N N -1.497 33.759 65.974 -0.739 3.026 0.193 C17 CP4 18 CP4 O18 O18 O 0 1 N N N -2.498 33.460 64.983 -1.029 1.860 0.966 O18 CP4 19 CP4 C19 C19 C 0 1 N N N -2.911 32.076 64.952 -2.418 1.918 1.296 C19 CP4 20 CP4 C20 C20 C 0 1 N N N -2.218 31.366 63.753 -2.796 0.691 2.128 C20 CP4 21 CP4 N21 N21 N 0 1 N N N -2.751 31.767 62.436 -2.002 0.671 3.359 N21 CP4 22 CP4 C22 C22 C 0 1 N N N -2.058 32.599 61.604 -2.166 -0.324 4.252 C22 CP4 23 CP4 C23 C23 C 0 1 Y N N -2.583 32.981 60.252 -1.369 -0.343 5.487 C23 CP4 24 CP4 O24 O24 O 0 1 N N N -0.959 33.056 61.908 -2.974 -1.207 4.035 O24 CP4 25 CP4 N25 N25 N 0 1 Y N N -1.846 33.657 59.390 -0.424 0.598 5.845 N25 CP4 26 CP4 C26 C26 C 0 1 Y N N -3.793 32.711 59.702 -1.448 -1.287 6.461 C26 CP4 27 CP4 C27 C27 C 0 1 Y N N -2.502 33.878 58.230 0.111 0.248 7.063 C27 CP4 28 CP4 C28 C28 C 0 1 Y N N -3.785 33.310 58.318 -0.518 -0.943 7.472 C28 CP4 29 CP4 C29 C29 C 0 1 Y N N -2.066 34.562 57.056 1.080 0.824 7.878 C29 CP4 30 CP4 C30 C30 C 0 1 Y N N -4.711 33.375 57.246 -0.162 -1.533 8.692 C30 CP4 31 CP4 C31 C31 C 0 1 Y N N -2.988 34.637 55.963 1.414 0.227 9.073 C31 CP4 32 CP4 C32 C32 C 0 1 Y N N -4.295 34.049 56.056 0.792 -0.948 9.475 C32 CP4 33 CP4 CL33 CL33 CL 0 0 N N N -5.390 34.152 54.706 1.231 -1.681 10.986 CL33 CP4 34 CP4 H2 H2 H 0 1 N N N -6.472 36.167 70.960 2.095 -2.154 -6.459 H2 CP4 35 CP4 H3 H3 H 0 1 N N N -8.294 35.154 73.409 0.632 -2.453 -9.007 H3 CP4 36 CP4 HN4 HN4 H 0 1 N N N -2.944 34.867 72.680 0.179 1.377 -5.324 HN4 CP4 37 CP4 H5 H5 H 0 1 N N N -3.700 33.738 75.124 -1.568 1.738 -7.575 H5 CP4 38 CP4 H8 H8 H 0 1 N N N -5.802 33.306 76.529 -2.165 0.676 -9.705 H8 CP4 39 CP4 H11 H11 H 0 1 N N N -5.282 36.804 69.361 1.358 1.375 -3.532 H11 CP4 40 CP4 H131 1H13 H 0 0 N N N -3.677 38.394 68.111 2.597 -0.214 -1.553 H131 CP4 41 CP4 H132 2H13 H 0 0 N N N -2.394 37.331 68.490 3.856 0.733 -2.381 H132 CP4 42 CP4 H141 1H14 H 0 0 N N N -4.728 36.520 66.545 3.010 1.931 -0.381 H141 CP4 43 CP4 H142 2H14 H 0 0 N N N -3.300 37.187 65.996 2.619 2.821 -1.872 H142 CP4 44 CP4 H161 1H16 H 0 0 N N N -1.479 35.973 65.642 1.353 3.026 0.707 H161 CP4 45 CP4 H162 2H16 H 0 0 N N N -0.876 35.564 67.145 0.961 3.916 -0.783 H162 CP4 46 CP4 H171 1H17 H 0 0 N N N -0.463 33.552 65.609 -0.959 3.916 0.783 H171 CP4 47 CP4 H172 2H17 H 0 0 N N N -1.510 33.036 66.822 -1.351 3.026 -0.707 H172 CP4 48 CP4 H191 1H19 H 0 0 N N N -2.722 31.555 65.919 -2.617 2.822 1.871 H191 CP4 49 CP4 H192 2H19 H 0 0 N N N -4.020 31.964 64.927 -3.009 1.932 0.381 H192 CP4 50 CP4 H201 1H20 H 0 0 N N N -1.113 31.515 63.792 -3.855 0.735 2.380 H201 CP4 51 CP4 H202 2H20 H 0 0 N N N -2.260 30.258 63.873 -2.596 -0.213 1.553 H202 CP4 52 CP4 H21 H21 H 0 1 N N N -3.652 31.450 62.079 -1.357 1.376 3.532 H21 CP4 53 CP4 H25 H25 H 0 1 N N N -0.895 33.967 59.593 -0.178 1.378 5.324 H25 CP4 54 CP4 H26 H26 H 0 1 N N N -4.577 32.151 60.239 -2.103 -2.146 6.464 H26 CP4 55 CP4 H29 H29 H 0 1 N N N -1.061 35.012 56.996 1.570 1.738 7.574 H29 CP4 56 CP4 H30 H30 H 0 1 N N N -5.712 32.920 57.334 -0.640 -2.446 9.012 H30 CP4 57 CP4 H31 H31 H 0 1 N N N -2.687 35.154 55.036 2.166 0.676 9.704 H31 CP4 58 # # 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 CP4 C0 C1 DOUB Y N 1 CP4 C0 C2 SING Y N 2 CP4 C0 C3 SING Y N 3 CP4 C1 N4 SING Y N 4 CP4 C1 C5 SING Y N 5 CP4 C2 C6 DOUB Y N 6 CP4 C2 H2 SING N N 7 CP4 C3 C7 DOUB Y N 8 CP4 C3 H3 SING N N 9 CP4 N4 C6 SING Y N 10 CP4 N4 HN4 SING N N 11 CP4 C5 C8 DOUB Y N 12 CP4 C5 H5 SING N N 13 CP4 C6 C9 SING N N 14 CP4 C7 C8 SING Y N 15 CP4 C7 CL10 SING N N 16 CP4 C8 H8 SING N N 17 CP4 C9 N11 SING N N 18 CP4 C9 O12 DOUB N N 19 CP4 N11 C13 SING N N 20 CP4 N11 H11 SING N N 21 CP4 C13 C14 SING N N 22 CP4 C13 H131 SING N N 23 CP4 C13 H132 SING N N 24 CP4 C14 O15 SING N N 25 CP4 C14 H141 SING N N 26 CP4 C14 H142 SING N N 27 CP4 O15 C16 SING N N 28 CP4 C16 C17 SING N N 29 CP4 C16 H161 SING N N 30 CP4 C16 H162 SING N N 31 CP4 C17 O18 SING N N 32 CP4 C17 H171 SING N N 33 CP4 C17 H172 SING N N 34 CP4 O18 C19 SING N N 35 CP4 C19 C20 SING N N 36 CP4 C19 H191 SING N N 37 CP4 C19 H192 SING N N 38 CP4 C20 N21 SING N N 39 CP4 C20 H201 SING N N 40 CP4 C20 H202 SING N N 41 CP4 N21 C22 SING N N 42 CP4 N21 H21 SING N N 43 CP4 C22 C23 SING N N 44 CP4 C22 O24 DOUB N N 45 CP4 C23 N25 SING Y N 46 CP4 C23 C26 DOUB Y N 47 CP4 N25 C27 SING Y N 48 CP4 N25 H25 SING N N 49 CP4 C26 C28 SING Y N 50 CP4 C26 H26 SING N N 51 CP4 C27 C28 DOUB Y N 52 CP4 C27 C29 SING Y N 53 CP4 C28 C30 SING Y N 54 CP4 C29 C31 DOUB Y N 55 CP4 C29 H29 SING N N 56 CP4 C30 C32 DOUB Y N 57 CP4 C30 H30 SING N N 58 CP4 C31 C32 SING Y N 59 CP4 C31 H31 SING N N 60 CP4 C32 CL33 SING N N 61 # # 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 CP4 SMILES ACDLabs 10.04 "Clc1cc2cc(nc2cc1)C(=O)NCCOCCOCCNC(=O)c4cc3cc(Cl)ccc3n4" CP4 SMILES_CANONICAL CACTVS 3.341 "Clc1ccc2[nH]c(cc2c1)C(=O)NCCOCCOCCNC(=O)c3[nH]c4ccc(Cl)cc4c3" CP4 SMILES CACTVS 3.341 "Clc1ccc2[nH]c(cc2c1)C(=O)NCCOCCOCCNC(=O)c3[nH]c4ccc(Cl)cc4c3" CP4 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc2c(cc1Cl)cc([nH]2)C(=O)NCCOCCOCCNC(=O)c3cc4cc(ccc4[nH]3)Cl" CP4 SMILES "OpenEye OEToolkits" 1.5.0 "c1cc2c(cc1Cl)cc([nH]2)C(=O)NCCOCCOCCNC(=O)c3cc4cc(ccc4[nH]3)Cl" CP4 InChI InChI 1.03 "InChI=1S/C24H24Cl2N4O4/c25-17-1-3-19-15(11-17)13-21(29-19)23(31)27-5-7-33-9-10-34-8-6-28-24(32)22-14-16-12-18(26)2-4-20(16)30-22/h1-4,11-14,29-30H,5-10H2,(H,27,31)(H,28,32)" CP4 InChIKey InChI 1.03 MWWXABBBAPKJDX-UHFFFAOYSA-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 CP4 "SYSTEMATIC NAME" ACDLabs 10.04 "N,N'-[ethane-1,2-diylbis(oxyethane-2,1-diyl)]bis(5-chloro-1H-indole-2-carboxamide)" CP4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "5-chloro-N-[2-[2-[2-[(5-chloro-1H-indol-2-yl)carbonylamino]ethoxy]ethoxy]ethyl]-1H-indole-2-carboxamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CP4 "Create component" 2000-03-22 RCSB CP4 "Modify descriptor" 2011-06-04 RCSB CP4 "Modify synonyms" 2020-06-05 PDBE # # loop_ _pdbx_chem_comp_synonyms.ordinal _pdbx_chem_comp_synonyms.comp_id _pdbx_chem_comp_synonyms.name _pdbx_chem_comp_synonyms.provenance _pdbx_chem_comp_synonyms.type 1 CP4 CP-526423 ? ? 2 CP4 "1,2-BIS(2-(5-CHLOROINDOLE-2-CARBONYLAMINO)ETHOXY)ETHANE" ? ? ##