data_Q6W # _chem_comp.id Q6W _chem_comp.name "3-{5-oxo-3-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]-5H-benzo[4,5]cyclohepta[1,2-b]pyridin-7-yl}-N-(pyridin-2-ylmethyl)propanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C31 H30 N6 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-01-04 _chem_comp.pdbx_modified_date 2011-06-04 _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 518.609 _chem_comp.one_letter_code ? _chem_comp.three_letter_code Q6W _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 3Q6U _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 Q6W C C C 0 1 Y N N -5.600 -7.078 -15.223 1.762 1.690 -0.874 C Q6W 1 Q6W N N N 0 1 Y N N -6.386 -8.613 -16.890 3.545 2.973 0.030 N Q6W 2 Q6W O O O 0 1 N N N -4.823 -6.197 -13.241 0.034 1.252 -2.391 O Q6W 3 Q6W C1 C1 C 0 1 Y N N -6.617 -7.775 -15.856 2.277 2.914 -0.395 C1 Q6W 4 Q6W C2 C2 C 0 1 N N N -8.034 -7.708 -15.554 1.467 4.121 -0.389 C2 Q6W 5 Q6W C3 C3 C 0 1 N N N -8.711 -6.754 -14.889 0.188 4.230 -0.071 C3 Q6W 6 Q6W C4 C4 C 0 1 Y N N -8.318 -5.575 -14.167 -0.709 3.168 0.353 C4 Q6W 7 Q6W C5 C5 C 0 1 Y N N -6.925 -5.344 -13.759 -0.677 1.896 -0.254 C5 Q6W 8 Q6W C6 C6 C 0 1 N N N -5.746 -6.218 -14.047 0.348 1.586 -1.263 C6 Q6W 9 Q6W C7 C7 C 0 1 Y N N -4.301 -7.224 -15.680 2.602 0.577 -0.969 C7 Q6W 10 Q6W C8 C8 C 0 1 Y N N -4.051 -8.054 -16.755 3.923 0.713 -0.551 C8 Q6W 11 Q6W C9 C9 C 0 1 Y N N -5.119 -8.736 -17.305 4.353 1.945 -0.044 C9 Q6W 12 Q6W C10 C10 C 0 1 Y N N -9.233 -4.670 -13.778 -1.636 3.407 1.381 C10 Q6W 13 Q6W C11 C11 C 0 1 Y N N -8.894 -3.500 -12.999 -2.519 2.422 1.755 C11 Q6W 14 Q6W C12 C12 C 0 1 Y N N -7.639 -3.265 -12.584 -2.511 1.185 1.123 C12 Q6W 15 Q6W C13 C13 C 0 1 Y N N -6.557 -4.194 -12.896 -1.601 0.918 0.126 C13 Q6W 16 Q6W C14 C14 C 0 1 Y N N -2.709 -8.184 -17.286 4.862 -0.432 -0.641 C14 Q6W 17 Q6W C15 C15 C 0 1 N N N -7.168 -2.106 -11.792 -3.505 0.129 1.533 C15 Q6W 18 Q6W C16 C16 C 0 1 N N N -6.525 -1.066 -12.694 -4.773 0.268 0.688 C16 Q6W 19 Q6W C17 C17 C 0 1 N N N -5.089 -1.360 -13.067 -5.767 -0.788 1.098 C17 Q6W 20 Q6W N18 N18 N 0 1 N N N -4.647 -0.473 -14.031 -6.966 -0.859 0.485 N18 Q6W 21 Q6W O19 O19 O 0 1 N N N -4.402 -2.261 -12.590 -5.489 -1.575 1.978 O19 Q6W 22 Q6W C20 C20 C 0 1 Y N N -2.380 -8.823 -18.463 6.174 -0.432 -0.262 C20 Q6W 23 Q6W N21 N21 N 0 1 Y N N -1.030 -8.638 -18.610 6.669 -1.662 -0.507 N21 Q6W 24 Q6W N22 N22 N 0 1 Y N N -0.466 -7.900 -17.645 5.645 -2.446 -1.051 N22 Q6W 25 Q6W C23 C23 C 0 1 Y N N -1.495 -7.623 -16.823 4.561 -1.720 -1.128 C23 Q6W 26 Q6W C24 C24 C 0 1 N N N -0.202 -9.123 -19.707 8.043 -2.101 -0.250 C24 Q6W 27 Q6W C25 C25 C 0 1 N N N 0.919 -10.011 -19.188 8.170 -2.557 1.206 C25 Q6W 28 Q6W C26 C26 C 0 1 N N N 1.923 -10.350 -20.284 9.620 -2.957 1.486 C26 Q6W 29 Q6W N27 N27 N 0 1 N N N 2.425 -9.073 -20.847 10.503 -1.811 1.234 N27 Q6W 30 Q6W C28 C28 C 0 1 N N N 1.348 -8.281 -21.500 10.433 -1.385 -0.170 C28 Q6W 31 Q6W C29 C29 C 0 1 N N N 0.367 -7.906 -20.413 9.007 -0.938 -0.498 C29 Q6W 32 Q6W C30 C30 C 0 1 N N N -3.268 -0.404 -14.441 -7.932 -1.886 0.883 C30 Q6W 33 Q6W C31 C31 C 0 1 Y N N -2.467 0.575 -13.630 -9.182 -1.749 0.052 C31 Q6W 34 Q6W N32 N32 N 0 1 Y N N -1.636 1.380 -14.310 -10.117 -0.895 0.417 N32 Q6W 35 Q6W C33 C33 C 0 1 Y N N -0.921 2.255 -13.588 -11.226 -0.742 -0.280 C33 Q6W 36 Q6W C34 C34 C 0 1 Y N N -0.986 2.373 -12.215 -11.448 -1.479 -1.428 C34 Q6W 37 Q6W C35 C35 C 0 1 Y N N -1.847 1.533 -11.539 -10.486 -2.387 -1.844 C35 Q6W 38 Q6W C36 C36 C 0 1 Y N N -2.596 0.623 -12.257 -9.331 -2.517 -1.088 C36 Q6W 39 Q6W H2 H2 H 0 1 N N N -8.627 -8.537 -15.912 1.967 5.033 -0.678 H2 Q6W 40 Q6W H3 H3 H 0 1 N N N -9.780 -6.907 -14.900 -0.238 5.220 -0.133 H3 Q6W 41 Q6W H7 H7 H 0 1 N N N -3.491 -6.694 -15.200 2.237 -0.363 -1.356 H7 Q6W 42 Q6W H9 H9 H 0 1 N N N -4.919 -9.412 -18.123 5.372 2.049 0.297 H9 Q6W 43 Q6W H10 H10 H 0 1 N N N -10.264 -4.823 -14.059 -1.656 4.366 1.877 H10 Q6W 44 Q6W H11 H11 H 0 1 N N N -9.672 -2.796 -12.744 -3.226 2.612 2.549 H11 Q6W 45 Q6W H13 H13 H 0 1 N N N -5.553 -4.053 -12.523 -1.601 -0.046 -0.362 H13 Q6W 46 Q6W H15 H15 H 0 1 N N N -8.026 -1.652 -11.274 -3.071 -0.859 1.377 H15 Q6W 47 Q6W H15A H15A H 0 0 N N N -6.427 -2.451 -11.056 -3.755 0.254 2.586 H15A Q6W 48 Q6W H16 H16 H 0 1 N N N -7.111 -1.018 -13.624 -5.208 1.255 0.844 H16 Q6W 49 Q6W H16A H16A H 0 0 N N N -6.545 -0.102 -12.164 -4.524 0.143 -0.366 H16A Q6W 50 Q6W HN18 HN18 H 0 0 N N N -5.309 0.143 -14.459 -7.189 -0.230 -0.219 HN18 Q6W 51 Q6W H20 H20 H 0 1 N N N -3.044 -9.356 -19.127 6.716 0.402 0.157 H20 Q6W 52 Q6W H23 H23 H 0 1 N N N -1.405 -7.042 -15.917 3.603 -2.048 -1.502 H23 Q6W 53 Q6W H24 H24 H 0 1 N N N -0.802 -9.731 -20.400 8.291 -2.929 -0.914 H24 Q6W 54 Q6W H25 H25 H 0 1 N N N 1.444 -9.481 -18.380 7.883 -1.741 1.869 H25 Q6W 55 Q6W H25A H25A H 0 0 N N N 0.482 -10.946 -18.808 7.516 -3.412 1.378 H25A Q6W 56 Q6W H26 H26 H 0 1 N N N 2.757 -10.931 -19.865 9.717 -3.269 2.526 H26 Q6W 57 Q6W H26A H26A H 0 0 N N N 1.436 -10.944 -21.071 9.902 -3.783 0.831 H26A Q6W 58 Q6W HN27 HN27 H 0 0 N N N 2.813 -8.529 -20.103 10.287 -1.046 1.855 HN27 Q6W 59 Q6W H28 H28 H 0 1 N N N 1.766 -7.378 -21.968 11.121 -0.555 -0.332 H28 Q6W 60 Q6W H28A H28A H 0 0 N N N 0.850 -8.879 -22.278 10.711 -2.218 -0.816 H28A Q6W 61 Q6W H29 H29 H 0 1 N N N -0.463 -7.346 -20.869 8.952 -0.637 -1.544 H29 Q6W 62 Q6W H29A H29A H 0 0 N N N 0.888 -7.283 -19.671 8.734 -0.097 0.138 H29A Q6W 63 Q6W H30 H30 H 0 1 N N N -2.820 -1.402 -14.321 -7.498 -2.873 0.727 H30 Q6W 64 Q6W H30A H30A H 0 0 N N N -3.235 -0.090 -15.495 -8.182 -1.761 1.937 H30A Q6W 65 Q6W H33 H33 H 0 1 N N N -0.248 2.913 -14.118 -11.971 -0.032 0.050 H33 Q6W 66 Q6W H34 H34 H 0 1 N N N -0.384 3.098 -11.687 -12.358 -1.349 -1.994 H34 Q6W 67 Q6W H35 H35 H 0 1 N N N -1.934 1.587 -10.464 -10.632 -2.977 -2.737 H35 Q6W 68 Q6W H36 H36 H 0 1 N N N -3.276 -0.045 -11.749 -8.559 -3.211 -1.385 H36 Q6W 69 # 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 Q6W C1 C DOUB Y N 1 Q6W C7 C SING Y N 2 Q6W C C6 SING N N 3 Q6W C9 N DOUB Y N 4 Q6W N C1 SING Y N 5 Q6W C6 O DOUB N N 6 Q6W C1 C2 SING N N 7 Q6W C2 C3 DOUB N N 8 Q6W C2 H2 SING N N 9 Q6W C3 C4 SING N N 10 Q6W C3 H3 SING N N 11 Q6W C4 C5 DOUB Y N 12 Q6W C4 C10 SING Y N 13 Q6W C5 C6 SING N N 14 Q6W C5 C13 SING Y N 15 Q6W C8 C7 DOUB Y N 16 Q6W C7 H7 SING N N 17 Q6W C9 C8 SING Y N 18 Q6W C14 C8 SING Y N 19 Q6W C9 H9 SING N N 20 Q6W C10 C11 DOUB Y N 21 Q6W C10 H10 SING N N 22 Q6W C11 C12 SING Y N 23 Q6W C11 H11 SING N N 24 Q6W C13 C12 DOUB Y N 25 Q6W C12 C15 SING N N 26 Q6W C13 H13 SING N N 27 Q6W C20 C14 DOUB Y N 28 Q6W C14 C23 SING Y N 29 Q6W C16 C15 SING N N 30 Q6W C15 H15 SING N N 31 Q6W C15 H15A SING N N 32 Q6W C17 C16 SING N N 33 Q6W C16 H16 SING N N 34 Q6W C16 H16A SING N N 35 Q6W N18 C17 SING N N 36 Q6W C17 O19 DOUB N N 37 Q6W C30 N18 SING N N 38 Q6W N18 HN18 SING N N 39 Q6W N21 C20 SING Y N 40 Q6W C20 H20 SING N N 41 Q6W C24 N21 SING N N 42 Q6W N21 N22 SING Y N 43 Q6W N22 C23 DOUB Y N 44 Q6W C23 H23 SING N N 45 Q6W C29 C24 SING N N 46 Q6W C24 C25 SING N N 47 Q6W C24 H24 SING N N 48 Q6W C26 C25 SING N N 49 Q6W C25 H25 SING N N 50 Q6W C25 H25A SING N N 51 Q6W N27 C26 SING N N 52 Q6W C26 H26 SING N N 53 Q6W C26 H26A SING N N 54 Q6W C28 N27 SING N N 55 Q6W N27 HN27 SING N N 56 Q6W C28 C29 SING N N 57 Q6W C28 H28 SING N N 58 Q6W C28 H28A SING N N 59 Q6W C29 H29 SING N N 60 Q6W C29 H29A SING N N 61 Q6W C30 C31 SING N N 62 Q6W C30 H30 SING N N 63 Q6W C30 H30A SING N N 64 Q6W N32 C31 DOUB Y N 65 Q6W C31 C36 SING Y N 66 Q6W N32 C33 SING Y N 67 Q6W C33 C34 DOUB Y N 68 Q6W C33 H33 SING N N 69 Q6W C34 C35 SING Y N 70 Q6W C34 H34 SING N N 71 Q6W C36 C35 DOUB Y N 72 Q6W C35 H35 SING N N 73 Q6W C36 H36 SING N N 74 # 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 Q6W SMILES ACDLabs 12.01 "O=C(NCc1ncccc1)CCc5cc6C(=O)c4cc(c2cn(nc2)C3CCNCC3)cnc4C=Cc6cc5" Q6W SMILES_CANONICAL CACTVS 3.370 "O=C(CCc1ccc2C=Cc3ncc(cc3C(=O)c2c1)c4cnn(c4)C5CCNCC5)NCc6ccccn6" Q6W SMILES CACTVS 3.370 "O=C(CCc1ccc2C=Cc3ncc(cc3C(=O)c2c1)c4cnn(c4)C5CCNCC5)NCc6ccccn6" Q6W SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1ccnc(c1)CNC(=O)CCc2ccc3c(c2)C(=O)c4cc(cnc4C=C3)c5cnn(c5)C6CCNCC6" Q6W SMILES "OpenEye OEToolkits" 1.7.0 "c1ccnc(c1)CNC(=O)CCc2ccc3c(c2)C(=O)c4cc(cnc4C=C3)c5cnn(c5)C6CCNCC6" Q6W InChI InChI 1.03 "InChI=1S/C31H30N6O2/c38-30(35-19-25-3-1-2-12-33-25)9-5-21-4-6-22-7-8-29-28(31(39)27(22)15-21)16-23(17-34-29)24-18-36-37(20-24)26-10-13-32-14-11-26/h1-4,6-8,12,15-18,20,26,32H,5,9-11,13-14,19H2,(H,35,38)" Q6W InChIKey InChI 1.03 PCKOOTOQVCFRHS-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 Q6W "SYSTEMATIC NAME" ACDLabs 12.01 "3-{5-oxo-3-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]-5H-benzo[4,5]cyclohepta[1,2-b]pyridin-7-yl}-N-(pyridin-2-ylmethyl)propanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site Q6W "Create component" 2011-01-04 RCSB Q6W "Modify aromatic_flag" 2011-06-04 RCSB Q6W "Modify descriptor" 2011-06-04 RCSB #