data_9GL # _chem_comp.id 9GL _chem_comp.name "5-chloro-3-ethyl-N-{2-[4-(piperidin-1-yl)phenyl]ethyl}-1H-indole-2-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H28 Cl N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-04-20 _chem_comp.pdbx_modified_date 2019-10-18 _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 409.952 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9GL _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 5ZOS _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 9GL CAA C1 C 0 1 N N N 35.281 6.686 50.052 3.984 3.116 1.107 CAA 9GL 1 9GL CAB C2 C 0 1 N N N 34.105 6.432 51.007 3.981 2.482 -0.285 CAB 9GL 2 9GL CAC C3 C 0 1 Y N N 33.685 7.706 51.767 4.050 0.983 -0.155 CAC 9GL 3 9GL CAD C4 C 0 1 Y N N 33.464 7.768 53.078 2.991 0.137 -0.061 CAD 9GL 4 9GL CAE C5 C 0 1 N N N 33.547 6.811 54.004 1.576 0.538 -0.071 CAE 9GL 5 9GL CAG C6 C 0 1 N N N 35.098 5.443 55.412 -0.799 0.003 0.020 CAG 9GL 6 9GL CAH C7 C 0 1 N N N 34.347 4.112 55.273 -1.683 -1.240 0.145 CAH 9GL 7 9GL CAI C8 C 0 1 Y N N 33.935 3.656 56.532 -3.132 -0.829 0.136 CAI 9GL 8 9GL CAJ C9 C 0 1 Y N N 33.647 4.549 57.561 -3.773 -0.530 1.325 CAJ 9GL 9 9GL CAK C10 C 0 1 Y N N 33.234 4.079 58.806 -5.101 -0.153 1.320 CAK 9GL 10 9GL CAL C11 C 0 1 Y N N 33.105 2.713 59.033 -5.794 -0.074 0.119 CAL 9GL 11 9GL CAN C12 C 0 1 N N N 32.520 0.784 60.408 -7.672 0.325 -1.258 CAN 9GL 12 9GL CAO C13 C 0 1 N N N 31.274 0.423 61.219 -9.096 0.884 -1.245 CAO 9GL 13 9GL CAP C14 C 0 1 N N N 30.511 1.670 61.622 -9.974 0.008 -0.346 CAP 9GL 14 9GL CAQ C15 C 0 1 N N N 31.466 2.588 62.350 -9.370 -0.032 1.061 CAQ 9GL 15 9GL CAR C16 C 0 1 N N N 32.425 3.191 61.339 -7.938 -0.565 0.980 CAR 9GL 16 9GL CAS C17 C 0 1 Y N N 33.390 1.821 58.004 -5.148 -0.374 -1.074 CAS 9GL 17 9GL CAT C18 C 0 1 Y N N 33.803 2.291 56.762 -3.818 -0.745 -1.062 CAT 9GL 18 9GL CAW C19 C 0 1 Y N N 33.109 9.723 52.273 4.830 -1.143 0.013 CAW 9GL 19 9GL CAX C20 C 0 1 Y N N 32.823 11.011 52.097 5.797 -2.142 0.081 CAX 9GL 20 9GL CAY C21 C 0 1 Y N N 32.878 11.584 50.839 7.131 -1.808 0.023 CAY 9GL 21 9GL CAZ C22 C 0 1 Y N N 33.240 10.773 49.780 7.525 -0.481 -0.102 CAZ 9GL 22 9GL CBB C23 C 0 1 Y N N 33.527 9.433 50.015 6.595 0.516 -0.173 CBB 9GL 23 9GL CBC C24 C 0 1 Y N N 33.462 8.927 51.251 5.231 0.202 -0.114 CBC 9GL 24 9GL NAF N1 N 0 1 N N N 34.792 6.422 54.343 0.610 -0.396 0.029 NAF 9GL 25 9GL NAM N2 N 0 1 N N N 32.702 2.248 60.229 -7.138 0.307 0.110 NAM 9GL 26 9GL NAV N3 N 0 1 Y N N 33.110 9.004 53.391 3.455 -1.160 0.043 NAV 9GL 27 9GL OAU O1 O 0 1 N N N 32.522 6.411 54.553 1.278 1.713 -0.168 OAU 9GL 28 9GL CL CL1 CL 0 0 N N N 33.325 11.432 48.197 9.214 -0.087 -0.175 CLBA 9GL 29 9GL H1 H1 H 0 1 N N N 35.543 5.751 49.535 3.934 4.201 1.013 H1 9GL 30 9GL H2 H2 H 0 1 N N N 34.994 7.446 49.311 3.122 2.760 1.670 H2 9GL 31 9GL H3 H3 H 0 1 N N N 36.149 7.043 50.626 4.899 2.839 1.630 H3 9GL 32 9GL H4 H4 H 0 1 N N N 33.247 6.069 50.423 3.066 2.760 -0.809 H4 9GL 33 9GL H5 H5 H 0 1 N N N 34.402 5.665 51.738 4.844 2.838 -0.849 H5 9GL 34 9GL H6 H6 H 0 1 N N N 36.178 5.235 55.391 -1.025 0.517 -0.914 H6 9GL 35 9GL H7 H7 H 0 1 N N N 34.830 5.892 56.380 -0.993 0.672 0.859 H7 9GL 36 9GL H8 H8 H 0 1 N N N 33.465 4.258 54.633 -1.489 -1.909 -0.693 H8 9GL 37 9GL H9 H9 H 0 1 N N N 35.013 3.365 54.816 -1.457 -1.753 1.080 H9 9GL 38 9GL H10 H10 H 0 1 N N N 33.744 5.611 57.393 -3.233 -0.593 2.258 H10 9GL 39 9GL H11 H11 H 0 1 N N N 33.013 4.779 59.598 -5.601 0.079 2.249 H11 9GL 40 9GL H12 H12 H 0 1 N N N 32.437 0.319 59.415 -7.683 -0.690 -1.656 H12 9GL 41 9GL H13 H13 H 0 1 N N N 33.403 0.384 60.928 -7.040 0.954 -1.885 H13 9GL 42 9GL H14 H14 H 0 1 N N N 30.620 -0.218 60.609 -9.083 1.903 -0.859 H14 9GL 43 9GL H15 H15 H 0 1 N N N 31.579 -0.121 62.125 -9.497 0.882 -2.258 H15 9GL 44 9GL H16 H16 H 0 1 N N N 30.119 2.174 60.726 -10.979 0.428 -0.299 H16 9GL 45 9GL H17 H17 H 0 1 N N N 29.676 1.399 62.285 -10.019 -1.002 -0.753 H17 9GL 46 9GL H18 H18 H 0 1 N N N 32.031 2.015 63.100 -9.362 0.973 1.482 H18 9GL 47 9GL H19 H19 H 0 1 N N N 30.902 3.390 62.849 -9.968 -0.688 1.694 H19 9GL 48 9GL H20 H20 H 0 1 N N N 33.371 3.437 61.845 -7.500 -0.582 1.978 H20 9GL 49 9GL H21 H21 H 0 1 N N N 31.980 4.109 60.927 -7.948 -1.575 0.571 H21 9GL 50 9GL H22 H22 H 0 1 N N N 33.290 0.759 58.171 -5.685 -0.313 -2.009 H22 9GL 51 9GL H23 H23 H 0 1 N N N 34.023 1.590 55.970 -3.314 -0.974 -1.989 H23 9GL 52 9GL H24 H24 H 0 1 N N N 32.545 11.616 52.947 5.501 -3.176 0.179 H24 9GL 53 9GL H25 H25 H 0 1 N N N 32.646 12.628 50.690 7.879 -2.585 0.077 H25 9GL 54 9GL H26 H26 H 0 1 N N N 33.805 8.794 49.190 6.909 1.545 -0.270 H26 9GL 55 9GL H27 H27 H 0 1 N N N 35.559 6.820 53.840 0.848 -1.334 0.107 H27 9GL 56 9GL H28 H28 H 0 1 N N N 32.883 9.338 54.306 2.902 -1.953 0.123 H28 9GL 57 # # 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 9GL CL CAZ SING N N 1 9GL CAZ CBB DOUB Y N 2 9GL CAZ CAY SING Y N 3 9GL CBB CBC SING Y N 4 9GL CAA CAB SING N N 5 9GL CAY CAX DOUB Y N 6 9GL CAB CAC SING N N 7 9GL CBC CAC SING Y N 8 9GL CBC CAW DOUB Y N 9 9GL CAC CAD DOUB Y N 10 9GL CAX CAW SING Y N 11 9GL CAW NAV SING Y N 12 9GL CAD NAV SING Y N 13 9GL CAD CAE SING N N 14 9GL CAE NAF SING N N 15 9GL CAE OAU DOUB N N 16 9GL NAF CAG SING N N 17 9GL CAH CAG SING N N 18 9GL CAH CAI SING N N 19 9GL CAI CAT DOUB Y N 20 9GL CAI CAJ SING Y N 21 9GL CAT CAS SING Y N 22 9GL CAJ CAK DOUB Y N 23 9GL CAS CAL DOUB Y N 24 9GL CAK CAL SING Y N 25 9GL CAL NAM SING N N 26 9GL NAM CAN SING N N 27 9GL NAM CAR SING N N 28 9GL CAN CAO SING N N 29 9GL CAO CAP SING N N 30 9GL CAR CAQ SING N N 31 9GL CAP CAQ SING N N 32 9GL CAA H1 SING N N 33 9GL CAA H2 SING N N 34 9GL CAA H3 SING N N 35 9GL CAB H4 SING N N 36 9GL CAB H5 SING N N 37 9GL CAG H6 SING N N 38 9GL CAG H7 SING N N 39 9GL CAH H8 SING N N 40 9GL CAH H9 SING N N 41 9GL CAJ H10 SING N N 42 9GL CAK H11 SING N N 43 9GL CAN H12 SING N N 44 9GL CAN H13 SING N N 45 9GL CAO H14 SING N N 46 9GL CAO H15 SING N N 47 9GL CAP H16 SING N N 48 9GL CAP H17 SING N N 49 9GL CAQ H18 SING N N 50 9GL CAQ H19 SING N N 51 9GL CAR H20 SING N N 52 9GL CAR H21 SING N N 53 9GL CAS H22 SING N N 54 9GL CAT H23 SING N N 55 9GL CAX H24 SING N N 56 9GL CAY H25 SING N N 57 9GL CBB H26 SING N N 58 9GL NAF H27 SING N N 59 9GL NAV H28 SING N N 60 # # 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 9GL SMILES ACDLabs 12.01 "CCc1c(nc2ccc(cc12)Cl)C(NCCc3ccc(cc3)N4CCCCC4)=O" 9GL InChI InChI 1.03 "InChI=1S/C24H28ClN3O/c1-2-20-21-16-18(25)8-11-22(21)27-23(20)24(29)26-13-12-17-6-9-19(10-7-17)28-14-4-3-5-15-28/h6-11,16,27H,2-5,12-15H2,1H3,(H,26,29)" 9GL InChIKey InChI 1.03 AHFZDNYNXFMRFQ-UHFFFAOYSA-N 9GL SMILES_CANONICAL CACTVS 3.385 "CCc1c([nH]c2ccc(Cl)cc12)C(=O)NCCc3ccc(cc3)N4CCCCC4" 9GL SMILES CACTVS 3.385 "CCc1c([nH]c2ccc(Cl)cc12)C(=O)NCCc3ccc(cc3)N4CCCCC4" 9GL SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCc1c2cc(ccc2[nH]c1C(=O)NCCc3ccc(cc3)N4CCCCC4)Cl" 9GL SMILES "OpenEye OEToolkits" 2.0.6 "CCc1c2cc(ccc2[nH]c1C(=O)NCCc3ccc(cc3)N4CCCCC4)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 9GL "SYSTEMATIC NAME" ACDLabs 12.01 "5-chloro-3-ethyl-N-{2-[4-(piperidin-1-yl)phenyl]ethyl}-1H-indole-2-carboxamide" 9GL "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "5-chloranyl-3-ethyl-~{N}-[2-(4-piperidin-1-ylphenyl)ethyl]-1~{H}-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 9GL "Create component" 2018-04-20 PDBJ 9GL "Initial release" 2019-10-23 RCSB ##