data_7AJ # _chem_comp.id 7AJ _chem_comp.name "4-chloro-2-{5,6-dimethoxy-1-[2-(4-methylpiperazin-1-yl)ethyl]-1H-indol-3-yl}-1H-pyrrolo[2,3-b]pyridine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H28 Cl N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-09-22 _chem_comp.pdbx_modified_date 2017-10-06 _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 453.964 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7AJ _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 5TEL _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 7AJ CBA C1 C 0 1 N N N -23.894 -32.278 -15.768 -5.050 -2.223 -1.510 CBA 7AJ 1 7AJ CBB C2 C 0 1 N N N -24.016 -31.324 -16.948 -6.350 -2.963 -1.187 CBB 7AJ 2 7AJ NBC N1 N 0 1 N N N -22.731 -30.656 -17.189 -7.232 -2.082 -0.408 NBC 7AJ 3 7AJ CBF C3 C 0 1 N N N -22.907 -29.724 -18.316 -8.523 -2.730 -0.142 CBF 7AJ 4 7AJ CBD C4 C 0 1 N N N -22.373 -29.893 -15.979 -6.583 -1.665 0.843 CBD 7AJ 5 7AJ CBE C5 C 0 1 N N N -22.240 -30.841 -14.793 -5.283 -0.926 0.520 CBE 7AJ 6 7AJ NAZ N2 N 0 1 N N N -23.523 -31.528 -14.553 -4.402 -1.807 -0.259 NAZ 7AJ 7 7AJ CAY C6 C 0 1 N N N -23.418 -32.452 -13.413 -3.111 -1.158 -0.525 CAY 7AJ 8 7AJ CAX C7 C 0 1 N N N -22.289 -33.487 -13.510 -2.356 -0.965 0.791 CAX 7AJ 9 7AJ NAM N3 N 0 1 Y N N -22.439 -34.378 -12.342 -1.069 -0.319 0.526 NAM 7AJ 10 7AJ CAL C8 C 0 1 Y N N -22.404 -34.199 -11.024 0.116 -0.976 0.353 CAL 7AJ 11 7AJ CAO C9 C 0 1 Y N N -22.735 -35.646 -12.594 -0.878 1.043 0.409 CAO 7AJ 12 7AJ CAP C10 C 0 1 Y N N -22.869 -36.254 -13.772 -1.738 2.134 0.493 CAP 7AJ 13 7AJ CAQ C11 C 0 1 Y N N -23.179 -37.602 -13.810 -1.247 3.414 0.329 CAQ 7AJ 14 7AJ OAU O1 O 0 1 N N N -23.324 -38.324 -14.957 -2.091 4.477 0.412 OAU 7AJ 15 7AJ CAV C12 C 0 1 N N N -23.123 -37.515 -16.119 -3.467 4.194 0.672 CAV 7AJ 16 7AJ CAR C13 C 0 1 Y N N -23.315 -38.287 -12.618 0.111 3.625 0.077 CAR 7AJ 17 7AJ OAT O2 O 0 1 N N N -23.606 -39.615 -12.718 0.582 4.891 -0.083 OAT 7AJ 18 7AJ CAW C14 C 0 1 N N N -23.731 -40.237 -11.438 1.981 5.035 -0.338 CAW 7AJ 19 7AJ CAS C15 C 0 1 Y N N -23.156 -37.601 -11.418 0.975 2.553 -0.009 CAS 7AJ 20 7AJ CAN C16 C 0 1 Y N N -22.871 -36.294 -11.429 0.487 1.256 0.156 CAN 7AJ 21 7AJ CAK C17 C 0 1 Y N N -22.658 -35.384 -10.468 1.109 -0.079 0.125 CAK 7AJ 22 7AJ CAH C18 C 0 1 Y N N -22.706 -35.550 -9.137 2.535 -0.382 -0.111 CAH 7AJ 23 7AJ CAI C19 C 0 1 Y N N -23.049 -36.641 -8.452 3.251 -1.333 0.541 CAI 7AJ 24 7AJ CAE C20 C 0 1 Y N N -23.001 -36.331 -7.152 4.606 -1.289 -0.004 CAE 7AJ 25 7AJ CAD C21 C 0 1 Y N N -23.234 -37.058 -6.054 5.782 -2.004 0.251 CAD 7AJ 26 7AJ CLJ CL1 CL 0 0 N N N -23.691 -38.722 -6.173 5.823 -3.261 1.448 CLJ 7AJ 27 7AJ CAA C22 C 0 1 Y N N -23.122 -36.492 -4.790 6.911 -1.679 -0.480 CAA 7AJ 28 7AJ CAB C23 C 0 1 Y N N -22.756 -35.163 -4.682 6.841 -0.671 -1.428 CAB 7AJ 29 7AJ NAC N4 N 0 1 Y N N -22.524 -34.448 -5.856 5.724 -0.010 -1.652 NAC 7AJ 30 7AJ CAF C24 C 0 1 Y N N -22.650 -35.043 -7.053 4.610 -0.276 -0.983 CAF 7AJ 31 7AJ NAG N5 N 0 1 Y N N -22.483 -34.560 -8.283 3.340 0.251 -1.030 NAG 7AJ 32 7AJ H1 H1 H 0 1 N N N -24.858 -32.782 -15.605 -4.383 -2.885 -2.063 H1 7AJ 33 7AJ H2 H2 H 0 1 N N N -23.119 -33.029 -15.984 -5.273 -1.344 -2.115 H2 7AJ 34 7AJ H3 H3 H 0 1 N N N -24.784 -30.568 -16.727 -6.847 -3.247 -2.114 H3 7AJ 35 7AJ H4 H4 H 0 1 N N N -24.306 -31.890 -17.845 -6.125 -3.858 -0.606 H4 7AJ 36 7AJ H6 H6 H 0 1 N N N -21.956 -29.209 -18.518 -8.359 -3.648 0.423 H6 7AJ 37 7AJ H7 H7 H 0 1 N N N -23.218 -30.285 -19.210 -9.155 -2.056 0.435 H7 7AJ 38 7AJ H8 H8 H 0 1 N N N -23.679 -28.983 -18.062 -9.012 -2.967 -1.087 H8 7AJ 39 7AJ H9 H9 H 0 1 N N N -21.416 -29.376 -16.143 -7.251 -1.004 1.396 H9 7AJ 40 7AJ H10 H10 H 0 1 N N N -23.158 -29.152 -15.768 -6.361 -2.545 1.447 H10 7AJ 41 7AJ H11 H11 H 0 1 N N N -21.461 -31.587 -15.008 -5.509 -0.031 -0.062 H11 7AJ 42 7AJ H12 H12 H 0 1 N N N -21.960 -30.267 -13.897 -4.786 -0.641 1.447 H12 7AJ 43 7AJ H14 H14 H 0 1 N N N -23.254 -31.854 -12.505 -2.521 -1.785 -1.194 H14 7AJ 44 7AJ H15 H15 H 0 1 N N N -24.371 -32.995 -13.327 -3.281 -0.188 -0.992 H15 7AJ 45 7AJ H16 H16 H 0 1 N N N -22.380 -34.063 -14.442 -2.946 -0.339 1.460 H16 7AJ 46 7AJ H17 H17 H 0 1 N N N -21.310 -32.986 -13.483 -2.186 -1.935 1.258 H17 7AJ 47 7AJ H18 H18 H 0 1 N N N -22.208 -33.273 -10.505 0.243 -2.048 0.391 H18 7AJ 48 7AJ H19 H19 H 0 1 N N N -22.737 -35.699 -14.689 -2.789 1.980 0.687 H19 7AJ 49 7AJ H20 H20 H 0 1 N N N -23.248 -38.131 -17.022 -3.866 3.565 -0.125 H20 7AJ 50 7AJ H21 H21 H 0 1 N N N -23.859 -36.698 -16.128 -3.557 3.672 1.625 H21 7AJ 51 7AJ H22 H22 H 0 1 N N N -22.107 -37.093 -16.101 -4.029 5.127 0.714 H22 7AJ 52 7AJ H23 H23 H 0 1 N N N -23.965 -41.304 -11.569 2.224 6.092 -0.445 H23 7AJ 53 7AJ H24 H24 H 0 1 N N N -22.785 -40.135 -10.887 2.547 4.615 0.494 H24 7AJ 54 7AJ H25 H25 H 0 1 N N N -24.539 -39.751 -10.872 2.239 4.508 -1.256 H25 7AJ 55 7AJ H26 H26 H 0 1 N N N -23.263 -38.123 -10.479 2.024 2.716 -0.203 H26 7AJ 56 7AJ H27 H27 H 0 1 N N N -23.317 -37.600 -8.870 2.890 -1.995 1.314 H27 7AJ 57 7AJ H28 H28 H 0 1 N N N -23.318 -37.081 -3.906 7.839 -2.207 -0.314 H28 7AJ 58 7AJ H29 H29 H 0 1 N N N -22.653 -34.692 -3.716 7.724 -0.420 -1.997 H29 7AJ 59 7AJ H30 H30 H 0 1 N N N -22.234 -33.621 -8.520 3.055 0.965 -1.621 H30 7AJ 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 7AJ CBF NBC SING N N 1 7AJ NBC CBB SING N N 2 7AJ NBC CBD SING N N 3 7AJ CBB CBA SING N N 4 7AJ CAV OAU SING N N 5 7AJ CBD CBE SING N N 6 7AJ CBA NAZ SING N N 7 7AJ OAU CAQ SING N N 8 7AJ CBE NAZ SING N N 9 7AJ NAZ CAY SING N N 10 7AJ CAQ CAP DOUB Y N 11 7AJ CAQ CAR SING Y N 12 7AJ CAP CAO SING Y N 13 7AJ CAX CAY SING N N 14 7AJ CAX NAM SING N N 15 7AJ OAT CAR SING N N 16 7AJ OAT CAW SING N N 17 7AJ CAR CAS DOUB Y N 18 7AJ CAO NAM SING Y N 19 7AJ CAO CAN DOUB Y N 20 7AJ NAM CAL SING Y N 21 7AJ CAN CAS SING Y N 22 7AJ CAN CAK SING Y N 23 7AJ CAL CAK DOUB Y N 24 7AJ CAK CAH SING N N 25 7AJ CAH CAI DOUB Y N 26 7AJ CAH NAG SING Y N 27 7AJ CAI CAE SING Y N 28 7AJ NAG CAF SING Y N 29 7AJ CAE CAF DOUB Y N 30 7AJ CAE CAD SING Y N 31 7AJ CAF NAC SING Y N 32 7AJ CLJ CAD SING N N 33 7AJ CAD CAA DOUB Y N 34 7AJ NAC CAB DOUB Y N 35 7AJ CAA CAB SING Y N 36 7AJ CBA H1 SING N N 37 7AJ CBA H2 SING N N 38 7AJ CBB H3 SING N N 39 7AJ CBB H4 SING N N 40 7AJ CBF H6 SING N N 41 7AJ CBF H7 SING N N 42 7AJ CBF H8 SING N N 43 7AJ CBD H9 SING N N 44 7AJ CBD H10 SING N N 45 7AJ CBE H11 SING N N 46 7AJ CBE H12 SING N N 47 7AJ CAY H14 SING N N 48 7AJ CAY H15 SING N N 49 7AJ CAX H16 SING N N 50 7AJ CAX H17 SING N N 51 7AJ CAL H18 SING N N 52 7AJ CAP H19 SING N N 53 7AJ CAV H20 SING N N 54 7AJ CAV H21 SING N N 55 7AJ CAV H22 SING N N 56 7AJ CAW H23 SING N N 57 7AJ CAW H24 SING N N 58 7AJ CAW H25 SING N N 59 7AJ CAS H26 SING N N 60 7AJ CAI H27 SING N N 61 7AJ CAA H28 SING N N 62 7AJ CAB H29 SING N N 63 7AJ NAG H30 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 7AJ SMILES ACDLabs 12.01 "C1N(CCN(C1)C)CCn2cc(c3c2cc(c(c3)OC)OC)c5cc4c(nccc4Cl)n5" 7AJ InChI InChI 1.03 "InChI=1S/C24H28ClN5O2/c1-28-6-8-29(9-7-28)10-11-30-15-18(16-13-22(31-2)23(32-3)14-21(16)30)20-12-17-19(25)4-5-26-24(17)27-20/h4-5,12-15H,6-11H2,1-3H3,(H,26,27)" 7AJ InChIKey InChI 1.03 XVPNLCRXVSZQCC-UHFFFAOYSA-N 7AJ SMILES_CANONICAL CACTVS 3.385 "COc1cc2n(CCN3CCN(C)CC3)cc(c4[nH]c5nccc(Cl)c5c4)c2cc1OC" 7AJ SMILES CACTVS 3.385 "COc1cc2n(CCN3CCN(C)CC3)cc(c4[nH]c5nccc(Cl)c5c4)c2cc1OC" 7AJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CN1CCN(CC1)CCn2cc(c3c2cc(c(c3)OC)OC)c4cc5c(ccnc5[nH]4)Cl" 7AJ SMILES "OpenEye OEToolkits" 2.0.6 "CN1CCN(CC1)CCn2cc(c3c2cc(c(c3)OC)OC)c4cc5c(ccnc5[nH]4)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 7AJ "SYSTEMATIC NAME" ACDLabs 12.01 "4-chloro-2-{5,6-dimethoxy-1-[2-(4-methylpiperazin-1-yl)ethyl]-1H-indol-3-yl}-1H-pyrrolo[2,3-b]pyridine" 7AJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-chloranyl-2-[5,6-dimethoxy-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-3-yl]-1~{H}-pyrrolo[2,3-b]pyridine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7AJ "Create component" 2016-09-22 RCSB 7AJ "Initial release" 2017-10-11 RCSB #