data_70M # _chem_comp.id 70M _chem_comp.name "3-[4-[4-(4-cyanophenyl)piperazin-1-yl]butyl]-6-oxidanyl-1~{H}-indole-5-carbonitrile" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H25 N5 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-08-08 _chem_comp.pdbx_modified_date 2017-11-24 _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 399.488 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 70M _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 5LO5 _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 70M C1 C1 C 0 1 Y N N 0.510 33.795 25.351 -5.280 0.589 0.367 C1 70M 1 70M C2 C2 C 0 1 Y N N -0.687 33.417 26.055 -6.425 1.293 -0.058 C2 70M 2 70M C3 C3 C 0 1 Y N N 1.627 33.420 26.231 -4.219 1.592 0.512 C3 70M 3 70M C7 C4 C 0 1 Y N N 1.054 32.855 27.372 -4.754 2.777 0.185 C7 70M 4 70M C8 C5 C 0 1 N N N 3.119 33.601 25.978 -2.799 1.337 0.946 C8 70M 5 70M C9 C6 C 0 1 Y N N -0.854 34.620 23.487 -6.527 -1.468 0.318 C9 70M 6 70M C10 C7 C 0 1 Y N N -2.039 34.248 24.200 -7.670 -0.760 -0.097 C10 70M 7 70M C11 C8 C 0 1 N N N 3.566 32.968 24.645 -1.962 0.923 -0.266 C11 70M 8 70M C12 C9 C 0 1 N N N -0.963 35.215 22.187 -6.593 -2.886 0.507 C12 70M 9 70M C14 C10 C 0 1 N N N 3.535 31.438 24.738 -0.519 0.665 0.175 C14 70M 10 70M C16 C11 C 0 1 N N N 4.228 30.820 23.512 0.318 0.250 -1.036 C16 70M 11 70M C19 C12 C 0 1 N N N 6.412 30.352 24.519 2.479 -0.623 -1.693 C19 70M 12 70M C20 C13 C 0 1 N N N 7.713 31.393 22.128 3.754 0.930 0.348 C20 70M 13 70M C21 C14 C 0 1 N N N 7.874 30.814 24.542 3.890 -0.936 -1.187 C21 70M 14 70M C24 C15 C 0 1 Y N N 10.649 31.153 24.265 6.744 -0.518 -1.213 C24 70M 15 70M C27 C16 C 0 1 Y N N 11.953 30.714 21.792 7.548 0.193 1.352 C27 70M 16 70M C4 C17 C 0 1 Y N N 0.418 34.396 24.066 -5.335 -0.789 0.553 C4 70M 17 70M N5 N1 N 0 1 Y N N -0.311 32.860 27.256 -6.071 2.618 -0.158 N5 70M 18 70M C6 C18 C 0 1 Y N N -1.952 33.654 25.467 -7.613 0.605 -0.286 C6 70M 19 70M O13 O1 O 0 1 N N N -3.255 34.469 23.644 -8.831 -1.425 -0.326 O13 70M 20 70M N15 N2 N 0 1 N N N -1.064 35.666 21.150 -6.645 -4.011 0.656 N15 70M 21 70M N17 N3 N 0 1 N N N 5.670 31.141 23.501 1.703 0.002 -0.613 N17 70M 22 70M C18 C19 C 0 1 N N N 6.237 30.945 22.140 2.344 1.243 -0.157 C18 70M 23 70M N22 N4 N 0 1 N N N 8.462 30.643 23.178 4.531 0.305 -0.731 N22 70M 24 70M C23 C20 C 0 1 Y N N 9.880 30.796 23.110 5.843 0.070 -0.330 C23 70M 25 70M C25 C21 C 0 1 Y N N 10.560 30.580 21.871 6.251 0.424 0.952 C25 70M 26 70M C26 C22 C 0 1 Y N N 12.039 31.285 24.184 8.041 -0.757 -0.818 C26 70M 27 70M C28 C23 C 0 1 Y N N 12.704 31.065 22.948 8.454 -0.402 0.470 C28 70M 28 70M C29 C24 C 0 1 N N N 14.128 31.188 22.876 9.804 -0.644 0.883 C29 70M 29 70M N30 N5 N 0 1 N N N 15.259 31.266 22.834 10.875 -0.835 1.210 N30 70M 30 70M H1 H1 H 0 1 N N N 1.604 32.472 28.219 -4.225 3.719 0.191 H1 70M 31 70M H2 H2 H 0 1 N N N 3.677 33.128 26.799 -2.383 2.247 1.380 H2 70M 32 70M H3 H3 H 0 1 N N N 3.346 34.677 25.953 -2.783 0.540 1.689 H3 70M 33 70M H4 H4 H 0 1 N N N 4.590 33.296 24.415 -2.377 0.014 -0.700 H4 70M 34 70M H5 H5 H 0 1 N N N 2.887 33.295 23.844 -1.977 1.720 -1.008 H5 70M 35 70M H6 H6 H 0 1 N N N 2.490 31.097 24.776 -0.104 1.574 0.610 H6 70M 36 70M H7 H7 H 0 1 N N N 4.058 31.118 25.651 -0.504 -0.133 0.918 H7 70M 37 70M H8 H8 H 0 1 N N N 3.764 31.218 22.598 -0.097 -0.659 -1.471 H8 70M 38 70M H9 H9 H 0 1 N N N 4.103 29.728 23.541 0.302 1.048 -1.779 H9 70M 39 70M H10 H10 H 0 1 N N N 5.960 30.510 25.509 2.540 0.061 -2.540 H10 70M 40 70M H11 H11 H 0 1 N N N 6.367 29.283 24.262 1.991 -1.546 -2.005 H11 70M 41 70M H12 H12 H 0 1 N N N 8.153 31.184 21.142 4.242 1.853 0.660 H12 70M 42 70M H13 H13 H 0 1 N N N 7.772 32.472 22.334 3.693 0.247 1.195 H13 70M 43 70M H14 H14 H 0 1 N N N 8.440 30.209 25.266 3.830 -1.641 -0.358 H14 70M 44 70M H15 H15 H 0 1 N N N 7.921 31.874 24.833 4.477 -1.374 -1.995 H15 70M 45 70M H16 H16 H 0 1 N N N 10.150 31.322 25.208 6.424 -0.793 -2.207 H16 70M 46 70M H17 H17 H 0 1 N N N 12.457 30.550 20.851 7.863 0.468 2.348 H17 70M 47 70M H18 H18 H 0 1 N N N 1.314 34.680 23.534 -4.457 -1.329 0.878 H18 70M 48 70M H19 H19 H 0 1 N N N -0.944 32.509 27.946 -6.665 3.334 -0.431 H19 70M 49 70M H20 H20 H 0 1 N N N -2.852 33.377 25.995 -8.495 1.143 -0.604 H20 70M 50 70M H21 H21 H 0 1 N N N -3.934 34.169 24.237 -9.401 -1.501 0.451 H21 70M 51 70M H23 H23 H 0 1 N N N 5.666 31.544 21.415 1.757 1.681 0.650 H23 70M 52 70M H24 H24 H 0 1 N N N 6.174 29.881 21.867 2.403 1.948 -0.987 H24 70M 53 70M H25 H25 H 0 1 N N N 9.996 30.312 20.990 5.549 0.881 1.635 H25 70M 54 70M H26 H26 H 0 1 N N N 12.607 31.554 25.062 8.738 -1.218 -1.502 H26 70M 55 # 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 70M N15 C12 TRIP N N 1 70M C27 C25 DOUB Y N 2 70M C27 C28 SING Y N 3 70M C25 C23 SING Y N 4 70M C20 C18 SING N N 5 70M C20 N22 SING N N 6 70M C18 N17 SING N N 7 70M C12 C9 SING N N 8 70M N30 C29 TRIP N N 9 70M C29 C28 SING N N 10 70M C28 C26 DOUB Y N 11 70M C23 N22 SING N N 12 70M C23 C24 DOUB Y N 13 70M N22 C21 SING N N 14 70M C9 C4 DOUB Y N 15 70M C9 C10 SING Y N 16 70M N17 C16 SING N N 17 70M N17 C19 SING N N 18 70M C16 C14 SING N N 19 70M O13 C10 SING N N 20 70M C4 C1 SING Y N 21 70M C26 C24 SING Y N 22 70M C10 C6 DOUB Y N 23 70M C19 C21 SING N N 24 70M C11 C14 SING N N 25 70M C11 C8 SING N N 26 70M C1 C2 DOUB Y N 27 70M C1 C3 SING Y N 28 70M C6 C2 SING Y N 29 70M C8 C3 SING N N 30 70M C2 N5 SING Y N 31 70M C3 C7 DOUB Y N 32 70M N5 C7 SING Y N 33 70M C7 H1 SING N N 34 70M C8 H2 SING N N 35 70M C8 H3 SING N N 36 70M C11 H4 SING N N 37 70M C11 H5 SING N N 38 70M C14 H6 SING N N 39 70M C14 H7 SING N N 40 70M C16 H8 SING N N 41 70M C16 H9 SING N N 42 70M C19 H10 SING N N 43 70M C19 H11 SING N N 44 70M C20 H12 SING N N 45 70M C20 H13 SING N N 46 70M C21 H14 SING N N 47 70M C21 H15 SING N N 48 70M C24 H16 SING N N 49 70M C27 H17 SING N N 50 70M C4 H18 SING N N 51 70M N5 H19 SING N N 52 70M C6 H20 SING N N 53 70M O13 H21 SING N N 54 70M C18 H23 SING N N 55 70M C18 H24 SING N N 56 70M C25 H25 SING N N 57 70M C26 H26 SING N N 58 # 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 70M InChI InChI 1.03 "InChI=1S/C24H25N5O/c25-15-18-4-6-21(7-5-18)29-11-9-28(10-12-29)8-2-1-3-19-17-27-23-14-24(30)20(16-26)13-22(19)23/h4-7,13-14,17,27,30H,1-3,8-12H2" 70M InChIKey InChI 1.03 MVSYXDAJHWZBOL-UHFFFAOYSA-N 70M SMILES_CANONICAL CACTVS 3.385 "Oc1cc2[nH]cc(CCCCN3CCN(CC3)c4ccc(cc4)C#N)c2cc1C#N" 70M SMILES CACTVS 3.385 "Oc1cc2[nH]cc(CCCCN3CCN(CC3)c4ccc(cc4)C#N)c2cc1C#N" 70M SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "c1cc(ccc1C#N)N2CCN(CC2)CCCCc3c[nH]c4c3cc(c(c4)O)C#N" 70M SMILES "OpenEye OEToolkits" 2.0.5 "c1cc(ccc1C#N)N2CCN(CC2)CCCCc3c[nH]c4c3cc(c(c4)O)C#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 70M "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "3-[4-[4-(4-cyanophenyl)piperazin-1-yl]butyl]-6-oxidanyl-1~{H}-indole-5-carbonitrile" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 70M "Create component" 2016-08-08 EBI 70M "Initial release" 2017-11-29 RCSB #