data_D6W # _chem_comp.id D6W _chem_comp.name "2-[8-(2~{H}-indazol-5-ylcarbonyl)-4-oxidanylidene-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-~{N}-methyl-ethanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H26 N6 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-01-03 _chem_comp.pdbx_modified_date 2018-11-23 _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 446.502 _chem_comp.one_letter_code ? _chem_comp.three_letter_code D6W _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 6FEW _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 D6W C4 C1 C 0 1 N N N -3.743 -4.653 17.061 0.428 0.643 -0.102 C4 D6W 1 D6W C5 C2 C 0 1 N N N -4.060 -3.298 16.433 -0.641 -0.282 0.490 C5 D6W 2 D6W C8 C3 C 0 1 N N N -3.644 -8.102 16.505 3.559 0.748 -0.153 C8 D6W 3 D6W C10 C4 C 0 1 N N N -3.787 -6.180 15.104 2.199 -0.411 1.300 C10 D6W 4 D6W C13 C5 C 0 1 Y N N -4.252 -8.266 19.317 1.049 3.427 -0.417 C13 D6W 5 D6W C15 C6 C 0 1 Y N N -5.377 -7.475 21.329 1.104 4.126 -2.707 C15 D6W 6 D6W C17 C7 C 0 1 Y N N -5.530 -6.219 19.280 2.628 2.445 -1.941 C17 D6W 7 D6W C20 C8 C 0 1 Y N N -5.557 -1.304 18.207 -3.415 0.062 0.962 C20 D6W 8 D6W C21 C9 C 0 1 Y N N -4.797 -1.853 19.222 -3.258 -1.172 0.359 C21 D6W 9 D6W C22 C10 C 0 1 Y N N -4.207 -0.985 20.131 -4.200 -1.598 -0.595 C22 D6W 10 D6W C24 C11 C 0 1 Y N N -5.200 0.973 18.990 -5.433 0.536 -0.273 C24 D6W 11 D6W C26 C12 C 0 1 Y N N -3.364 -1.174 21.254 -4.353 -2.734 -1.374 C26 D6W 12 D6W C1 C13 C 0 1 N N N -6.169 -4.014 15.456 -0.130 0.628 2.794 C1 D6W 13 D6W C2 C14 C 0 1 N N N -5.987 -5.425 16.034 0.936 1.546 2.184 C2 D6W 14 D6W C3 C15 C 0 1 N N N -4.526 -5.796 16.374 1.519 0.887 0.938 C3 D6W 15 D6W N6 N1 N 0 1 N N N -5.528 -3.112 16.424 -1.114 0.293 1.756 N6 D6W 16 D6W N7 N2 N 0 1 N N N -4.466 -7.058 17.188 2.584 1.737 0.365 N7 D6W 17 D6W N9 N3 N 0 1 N N N -3.575 -7.554 15.103 3.386 -0.462 0.660 N9 D6W 18 D6W O11 O1 O 0 1 N N N -3.424 -5.447 14.214 1.754 -1.263 2.040 O11 D6W 19 D6W C12 C16 C 0 1 Y N N -4.732 -7.176 18.617 2.086 2.537 -0.666 C12 D6W 20 D6W C14 C17 C 0 1 Y N N -4.579 -8.406 20.677 0.559 4.217 -1.439 C14 D6W 21 D6W C16 C18 C 0 1 Y N N -5.854 -6.372 20.638 2.141 3.245 -2.956 C16 D6W 22 D6W C18 C19 C 0 1 N N N -6.239 -2.164 17.192 -2.428 0.509 1.962 C18 D6W 23 D6W O19 O2 O 0 1 N N N -7.444 -2.002 17.001 -2.800 1.073 2.974 O19 D6W 24 D6W C23 C20 C 0 1 Y N N -4.414 0.417 20.015 -5.330 -0.713 -0.925 C23 D6W 25 D6W C25 C21 C 0 1 Y N N -5.759 0.094 18.087 -4.499 0.903 0.633 C25 D6W 26 D6W N27 N4 N 0 1 Y N N -3.068 0.024 21.809 -5.458 -2.579 -2.112 N27 D6W 27 D6W N28 N5 N 0 1 Y N N -3.696 0.989 21.064 -6.054 -1.344 -1.830 N28 D6W 28 D6W C29 C22 C 0 1 N N N -2.746 -8.206 14.108 4.354 -1.557 0.761 C29 D6W 29 D6W C30 C23 C 0 1 N N N -1.254 -7.915 14.317 4.065 -2.583 -0.304 C30 D6W 30 D6W O31 O3 O 0 1 N N N -0.827 -7.046 15.096 3.141 -2.416 -1.072 O31 D6W 31 D6W N32 N6 N 0 1 N N N -0.384 -8.691 13.566 4.832 -3.686 -0.403 N32 D6W 32 D6W C33 C24 C 0 1 N N N 1.062 -8.487 13.697 4.551 -4.684 -1.439 C33 D6W 33 D6W H1 H1 H 0 1 N N N -4.014 -4.625 18.127 0.865 0.176 -0.985 H1 D6W 34 D6W H2 H2 H 0 1 N N N -2.665 -4.849 16.962 -0.027 1.593 -0.381 H2 D6W 35 D6W H3 H3 H 0 1 N N N -3.677 -3.269 15.402 -1.475 -0.369 -0.207 H3 D6W 36 D6W H4 H4 H 0 1 N N N -3.589 -2.497 17.022 -0.212 -1.268 0.671 H4 D6W 37 D6W H5 H5 H 0 1 N N N -4.139 -9.084 16.529 3.350 0.530 -1.200 H5 D6W 38 D6W H6 H6 H 0 1 N N N -2.644 -8.185 16.955 4.574 1.131 -0.046 H6 D6W 39 D6W H7 H7 H 0 1 N N N -3.633 -9.002 18.825 0.623 3.497 0.573 H7 D6W 40 D6W H8 H8 H 0 1 N N N -5.625 -7.610 22.371 0.719 4.745 -3.504 H8 D6W 41 D6W H9 H9 H 0 1 N N N -5.895 -5.360 18.737 3.437 1.757 -2.137 H9 D6W 42 D6W H10 H10 H 0 1 N N N -4.666 -2.922 19.306 -2.421 -1.803 0.617 H10 D6W 43 D6W H11 H11 H 0 1 N N N -5.358 2.039 18.914 -6.254 1.200 -0.501 H11 D6W 44 D6W H12 H12 H 0 1 N N N -3.011 -2.130 21.613 -3.697 -3.591 -1.383 H12 D6W 45 D6W H13 H13 H 0 1 N N N -5.681 -3.934 14.473 0.341 -0.285 3.160 H13 D6W 46 D6W H14 H14 H 0 1 N N N -7.238 -3.774 15.355 -0.627 1.141 3.617 H14 D6W 47 D6W H15 H15 H 0 1 N N N -6.583 -5.498 16.956 0.482 2.500 1.913 H15 D6W 48 D6W H16 H16 H 0 1 N N N -6.362 -6.149 15.296 1.730 1.715 2.911 H16 D6W 49 D6W H17 H17 H 0 1 N N N -4.202 -9.256 21.227 -0.250 4.906 -1.247 H17 D6W 50 D6W H18 H18 H 0 1 N N N -6.468 -5.638 21.139 2.569 3.183 -3.945 H18 D6W 51 D6W H19 H19 H 0 1 N N N -6.360 0.476 17.275 -4.589 1.860 1.125 H19 D6W 52 D6W H20 H20 H 0 1 N N N -2.496 0.178 22.615 -5.799 -3.229 -2.746 H20 D6W 53 D6W H21 H21 H 0 1 N N N -3.041 -7.847 13.111 5.362 -1.165 0.624 H21 D6W 54 D6W H22 H22 H 0 1 N N N -2.907 -9.292 14.169 4.275 -2.022 1.744 H22 D6W 55 D6W H23 H23 H 0 1 N N N -0.740 -9.385 12.940 5.571 -3.820 0.211 H23 D6W 56 D6W H24 H24 H 0 1 N N N 1.593 -9.184 13.032 3.543 -5.076 -1.301 H24 D6W 57 D6W H25 H25 H 0 1 N N N 1.313 -7.453 13.419 4.630 -4.219 -2.422 H25 D6W 58 D6W H26 H26 H 0 1 N N N 1.365 -8.671 14.738 5.271 -5.499 -1.363 H26 D6W 59 # 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 D6W N32 C33 SING N N 1 D6W N32 C30 SING N N 2 D6W C29 C30 SING N N 3 D6W C29 N9 SING N N 4 D6W O11 C10 DOUB N N 5 D6W C30 O31 DOUB N N 6 D6W N9 C10 SING N N 7 D6W N9 C8 SING N N 8 D6W C10 C3 SING N N 9 D6W C1 C2 SING N N 10 D6W C1 N6 SING N N 11 D6W C2 C3 SING N N 12 D6W C3 C4 SING N N 13 D6W C3 N7 SING N N 14 D6W N6 C5 SING N N 15 D6W N6 C18 SING N N 16 D6W C5 C4 SING N N 17 D6W C8 N7 SING N N 18 D6W O19 C18 DOUB N N 19 D6W N7 C12 SING N N 20 D6W C18 C20 SING N N 21 D6W C25 C20 SING Y N 22 D6W C25 C24 DOUB Y N 23 D6W C20 C21 DOUB Y N 24 D6W C12 C17 DOUB Y N 25 D6W C12 C13 SING Y N 26 D6W C24 C23 SING Y N 27 D6W C21 C22 SING Y N 28 D6W C17 C16 SING Y N 29 D6W C13 C14 DOUB Y N 30 D6W C23 C22 SING Y N 31 D6W C23 N28 DOUB Y N 32 D6W C22 C26 DOUB Y N 33 D6W C16 C15 DOUB Y N 34 D6W C14 C15 SING Y N 35 D6W N28 N27 SING Y N 36 D6W C26 N27 SING Y N 37 D6W C4 H1 SING N N 38 D6W C4 H2 SING N N 39 D6W C5 H3 SING N N 40 D6W C5 H4 SING N N 41 D6W C8 H5 SING N N 42 D6W C8 H6 SING N N 43 D6W C13 H7 SING N N 44 D6W C15 H8 SING N N 45 D6W C17 H9 SING N N 46 D6W C21 H10 SING N N 47 D6W C24 H11 SING N N 48 D6W C26 H12 SING N N 49 D6W C1 H13 SING N N 50 D6W C1 H14 SING N N 51 D6W C2 H15 SING N N 52 D6W C2 H16 SING N N 53 D6W C14 H17 SING N N 54 D6W C16 H18 SING N N 55 D6W C25 H19 SING N N 56 D6W N27 H20 SING N N 57 D6W C29 H21 SING N N 58 D6W C29 H22 SING N N 59 D6W N32 H23 SING N N 60 D6W C33 H24 SING N N 61 D6W C33 H25 SING N N 62 D6W C33 H26 SING N N 63 # 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 D6W InChI InChI 1.03 "InChI=1S/C24H26N6O3/c1-25-21(31)15-29-16-30(19-5-3-2-4-6-19)24(23(29)33)9-11-28(12-10-24)22(32)17-7-8-20-18(13-17)14-26-27-20/h2-8,13-14H,9-12,15-16H2,1H3,(H,25,31)(H,26,27)" D6W InChIKey InChI 1.03 QDMKAQVMVBLGFR-UHFFFAOYSA-N D6W SMILES_CANONICAL CACTVS 3.385 "CNC(=O)CN1CN(c2ccccc2)C3(CCN(CC3)C(=O)c4ccc5n[nH]cc5c4)C1=O" D6W SMILES CACTVS 3.385 "CNC(=O)CN1CN(c2ccccc2)C3(CCN(CC3)C(=O)c4ccc5n[nH]cc5c4)C1=O" D6W SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CNC(=O)CN1CN(C2(C1=O)CCN(CC2)C(=O)c3ccc4c(c3)c[nH]n4)c5ccccc5" D6W SMILES "OpenEye OEToolkits" 2.0.6 "CNC(=O)CN1CN(C2(C1=O)CCN(CC2)C(=O)c3ccc4c(c3)c[nH]n4)c5ccccc5" # 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 D6W "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-[8-(2~{H}-indazol-5-ylcarbonyl)-4-oxidanylidene-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-~{N}-methyl-ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site D6W "Create component" 2018-01-03 RCSB D6W "Initial release" 2018-11-28 RCSB #