data_4TH # _chem_comp.id 4TH _chem_comp.name "(S)-7-((R)-sec-butoxy)-1-(4-chlorophenyl)-6-methoxy-2-(4-(methyl(pyridin-4-ylmethyl)amino)phenyl)-1,2-dihydroisoquinolin-3(4H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C33 H34 Cl N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-05-22 _chem_comp.pdbx_modified_date 2015-07-24 _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 556.094 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4TH _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 4ZYI _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 4TH C2 C1 C 0 1 Y N N 5.052 14.680 -1.138 -0.201 -3.430 1.525 C2 4TH 1 4TH C3 C2 C 0 1 Y N N 5.991 14.294 -0.192 -0.272 -3.199 0.162 C3 4TH 2 4TH C41 C3 C 0 1 N N N 3.055 10.800 3.104 -6.343 -2.683 -2.307 C41 4TH 3 4TH C11 C4 C 0 1 N N N 5.959 9.472 -4.075 -2.091 2.076 2.294 C11 4TH 4 4TH C12 C5 C 0 1 Y N N 5.243 9.073 -2.775 -2.963 1.524 1.199 C12 4TH 5 4TH C13 C6 C 0 1 Y N N 5.565 9.645 -1.514 -2.431 0.794 0.157 C13 4TH 6 4TH C14 C7 C 0 1 Y N N 4.928 9.310 -0.319 -3.264 0.301 -0.836 C14 4TH 7 4TH C15 C8 C 0 1 Y N N 3.907 8.343 -0.373 -4.627 0.536 -0.788 C15 4TH 8 4TH C16 C9 C 0 1 Y N N 3.570 7.764 -1.608 -5.163 1.273 0.264 C16 4TH 9 4TH C17 C10 C 0 1 Y N N 4.227 8.114 -2.817 -4.328 1.762 1.253 C17 4TH 10 4TH C19 C11 C 0 1 N N N 1.977 6.229 -2.717 -6.979 2.272 1.430 C19 4TH 11 4TH C22 C12 C 0 1 N N R 3.285 8.524 2.089 -4.827 -0.753 -2.777 C22 4TH 12 4TH C23 C13 C 0 1 N N N 2.474 9.851 2.088 -5.871 -1.697 -3.378 C23 4TH 13 4TH C25 C14 C 0 1 Y N N 8.874 11.125 -2.200 1.176 1.636 0.494 C25 4TH 14 4TH C26 C15 C 0 1 Y N N 9.794 10.386 -1.444 1.524 2.492 -0.543 C26 4TH 15 4TH C27 C16 C 0 1 Y N N 11.042 10.927 -1.094 2.852 2.670 -0.876 C27 4TH 16 4TH C28 C17 C 0 1 Y N N 11.389 12.226 -1.527 3.840 1.992 -0.173 C28 4TH 17 4TH C29 C18 C 0 1 Y N N 10.433 12.950 -2.290 3.492 1.137 0.864 C29 4TH 18 4TH C30 C19 C 0 1 Y N N 9.179 12.435 -2.640 2.164 0.959 1.196 C30 4TH 19 4TH CL1 CL1 CL 0 0 N N N 4.413 16.288 -1.061 0.107 -5.032 2.118 CL1 4TH 20 4TH C4 C20 C 0 1 Y N N 6.483 12.979 -0.307 -0.517 -1.923 -0.310 C4 4TH 21 4TH C5 C21 C 0 1 Y N N 6.044 12.104 -1.318 -0.691 -0.879 0.579 C5 4TH 22 4TH C6 C22 C 0 1 Y N N 5.101 12.532 -2.269 -0.620 -1.109 1.940 C6 4TH 23 4TH C7 C23 C 0 1 Y N N 4.601 13.847 -2.159 -0.370 -2.384 2.413 C7 4TH 24 4TH C8 C24 C 0 1 N N S 6.637 10.679 -1.393 -0.957 0.512 0.064 C8 4TH 25 4TH N9 N1 N 0 1 N N N 7.610 10.572 -2.527 -0.172 1.460 0.835 N9 4TH 26 4TH C10 C25 C 0 1 N N N 7.317 10.049 -3.754 -0.664 2.172 1.851 C10 4TH 27 4TH O18 O1 O 0 1 N N N 2.547 6.816 -1.550 -6.501 1.509 0.320 O18 4TH 28 4TH O21 O2 O 0 1 N N N 3.212 7.933 0.780 -5.438 0.051 -1.765 O21 4TH 29 4TH O24 O3 O 0 1 N N N 8.156 10.012 -4.627 0.077 2.931 2.441 O24 4TH 30 4TH C31 C26 C 0 1 N N N 2.651 7.541 3.056 -4.264 0.151 -3.875 C31 4TH 31 4TH N32 N2 N 0 1 N N N 12.639 12.826 -1.186 5.186 2.172 -0.510 N32 4TH 32 4TH C33 C27 C 0 1 N N N 12.868 14.188 -1.571 5.553 3.075 -1.604 C33 4TH 33 4TH C34 C28 C 0 1 N N N 13.639 12.094 -0.453 6.228 1.458 0.231 C34 4TH 34 4TH N35 N3 N 0 1 Y N N 16.575 10.048 -2.799 6.992 -2.269 -1.640 N35 4TH 35 4TH C36 C29 C 0 1 Y N N 15.631 10.599 -0.676 5.794 -1.002 -0.068 C36 4TH 36 4TH C37 C30 C 0 1 Y N N 16.595 9.922 -1.444 6.070 -2.200 -0.700 C37 4TH 37 4TH C38 C31 C 0 1 Y N N 15.655 10.797 -3.456 7.683 -1.210 -2.014 C38 4TH 38 4TH C39 C32 C 0 1 Y N N 14.669 11.481 -2.713 7.462 0.021 -1.426 C39 4TH 39 4TH C40 C33 C 0 1 Y N N 14.657 11.382 -1.321 6.500 0.133 -0.433 C40 4TH 40 4TH H1 H1 H 0 1 N N N 6.325 14.963 0.587 -0.136 -4.015 -0.532 H1 4TH 41 4TH H2 H2 H 0 1 N N N 2.480 11.738 3.102 -5.494 -3.263 -1.947 H2 4TH 42 4TH H3 H3 H 0 1 N N N 3.006 10.342 4.103 -6.786 -2.133 -1.477 H3 4TH 43 4TH H4 H4 H 0 1 N N N 4.104 11.013 2.849 -7.087 -3.355 -2.736 H4 4TH 44 4TH H5 H5 H 0 1 N N N 5.359 10.225 -4.606 -2.448 3.068 2.569 H5 4TH 45 4TH H6 H6 H 0 1 N N N 6.081 8.584 -4.712 -2.152 1.421 3.163 H6 4TH 46 4TH H7 H7 H 0 1 N N N 5.208 9.776 0.614 -2.847 -0.270 -1.653 H7 4TH 47 4TH H8 H8 H 0 1 N N N 3.947 7.649 -3.751 -4.741 2.333 2.070 H8 4TH 48 4TH H9 H9 H 0 1 N N N 1.193 5.515 -2.424 -8.060 2.387 1.353 H9 4TH 49 4TH H10 H10 H 0 1 N N N 1.538 7.017 -3.347 -6.733 1.757 2.358 H10 4TH 50 4TH H11 H11 H 0 1 N N N 2.760 5.702 -3.282 -6.508 3.255 1.424 H11 4TH 51 4TH H12 H12 H 0 1 N N N 4.326 8.726 2.380 -4.019 -1.337 -2.337 H12 4TH 52 4TH H13 H13 H 0 1 N N N 2.523 10.309 1.089 -5.428 -2.247 -4.208 H13 4TH 53 4TH H14 H14 H 0 1 N N N 1.425 9.639 2.343 -6.721 -1.117 -3.738 H14 4TH 54 4TH H15 H15 H 0 1 N N N 9.540 9.386 -1.126 0.755 3.018 -1.090 H15 4TH 55 4TH H16 H16 H 0 1 N N N 11.734 10.352 -0.496 3.122 3.335 -1.682 H16 4TH 56 4TH H17 H17 H 0 1 N N N 10.687 13.948 -2.616 4.261 0.610 1.411 H17 4TH 57 4TH H18 H18 H 0 1 N N N 8.475 13.012 -3.221 1.893 0.294 2.003 H18 4TH 58 4TH H19 H19 H 0 1 N N N 7.220 12.632 0.402 -0.573 -1.742 -1.373 H19 4TH 59 4TH H20 H20 H 0 1 N N N 4.770 11.875 -3.059 -0.752 -0.292 2.634 H20 4TH 60 4TH H21 H21 H 0 1 N N N 3.869 14.207 -2.866 -0.314 -2.564 3.477 H21 4TH 61 4TH H22 H22 H 0 1 N N N 7.183 10.498 -0.456 -0.651 0.567 -0.981 H22 4TH 62 4TH H23 H23 H 0 1 N N N 2.685 7.954 4.075 -5.073 0.735 -4.315 H23 4TH 63 4TH H24 H24 H 0 1 N N N 1.604 7.365 2.767 -3.521 0.823 -3.447 H24 4TH 64 4TH H25 H25 H 0 1 N N N 3.204 6.590 3.027 -3.798 -0.462 -4.647 H25 4TH 65 4TH H26 H26 H 0 1 N N N 13.869 14.500 -1.238 5.706 4.079 -1.211 H26 4TH 66 4TH H27 H27 H 0 1 N N N 12.802 14.276 -2.666 6.473 2.723 -2.072 H27 4TH 67 4TH H28 H28 H 0 1 N N N 12.109 14.833 -1.105 4.753 3.092 -2.344 H28 4TH 68 4TH H29 H29 H 0 1 N N N 13.129 11.342 0.167 7.141 2.054 0.240 H29 4TH 69 4TH H30 H30 H 0 1 N N N 14.176 12.801 0.197 5.895 1.289 1.255 H30 4TH 70 4TH H31 H31 H 0 1 N N N 15.639 10.518 0.401 5.037 -0.952 0.701 H31 4TH 71 4TH H32 H32 H 0 1 N N N 17.343 9.309 -0.964 5.524 -3.089 -0.421 H32 4TH 72 4TH H33 H33 H 0 1 N N N 15.677 10.869 -4.533 8.430 -1.306 -2.787 H33 4TH 73 4TH H34 H34 H 0 1 N N N 13.926 12.079 -3.220 8.031 0.885 -1.736 H34 4TH 74 # 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 4TH O24 C10 DOUB N N 1 4TH C11 C10 SING N N 2 4TH C11 C12 SING N N 3 4TH C10 N9 SING N N 4 4TH C38 N35 DOUB Y N 5 4TH C38 C39 SING Y N 6 4TH C17 C12 DOUB Y N 7 4TH C17 C16 SING Y N 8 4TH N35 C37 SING Y N 9 4TH C12 C13 SING Y N 10 4TH C19 O18 SING N N 11 4TH C39 C40 DOUB Y N 12 4TH C30 C29 DOUB Y N 13 4TH C30 C25 SING Y N 14 4TH N9 C25 SING N N 15 4TH N9 C8 SING N N 16 4TH C29 C28 SING Y N 17 4TH C6 C7 DOUB Y N 18 4TH C6 C5 SING Y N 19 4TH C25 C26 DOUB Y N 20 4TH C7 C2 SING Y N 21 4TH C16 O18 SING N N 22 4TH C16 C15 DOUB Y N 23 4TH C33 N32 SING N N 24 4TH C28 N32 SING N N 25 4TH C28 C27 DOUB Y N 26 4TH C13 C8 SING N N 27 4TH C13 C14 DOUB Y N 28 4TH C26 C27 SING Y N 29 4TH C37 C36 DOUB Y N 30 4TH C8 C5 SING N N 31 4TH C40 C36 SING Y N 32 4TH C40 C34 SING N N 33 4TH C5 C4 DOUB Y N 34 4TH N32 C34 SING N N 35 4TH C2 CL1 SING N N 36 4TH C2 C3 DOUB Y N 37 4TH C15 C14 SING Y N 38 4TH C15 O21 SING N N 39 4TH C4 C3 SING Y N 40 4TH O21 C22 SING N N 41 4TH C23 C22 SING N N 42 4TH C23 C41 SING N N 43 4TH C22 C31 SING N N 44 4TH C3 H1 SING N N 45 4TH C41 H2 SING N N 46 4TH C41 H3 SING N N 47 4TH C41 H4 SING N N 48 4TH C11 H5 SING N N 49 4TH C11 H6 SING N N 50 4TH C14 H7 SING N N 51 4TH C17 H8 SING N N 52 4TH C19 H9 SING N N 53 4TH C19 H10 SING N N 54 4TH C19 H11 SING N N 55 4TH C22 H12 SING N N 56 4TH C23 H13 SING N N 57 4TH C23 H14 SING N N 58 4TH C26 H15 SING N N 59 4TH C27 H16 SING N N 60 4TH C29 H17 SING N N 61 4TH C30 H18 SING N N 62 4TH C4 H19 SING N N 63 4TH C6 H20 SING N N 64 4TH C7 H21 SING N N 65 4TH C8 H22 SING N N 66 4TH C31 H23 SING N N 67 4TH C31 H24 SING N N 68 4TH C31 H25 SING N N 69 4TH C33 H26 SING N N 70 4TH C33 H27 SING N N 71 4TH C33 H28 SING N N 72 4TH C34 H29 SING N N 73 4TH C34 H30 SING N N 74 4TH C36 H31 SING N N 75 4TH C37 H32 SING N N 76 4TH C38 H33 SING N N 77 4TH C39 H34 SING N N 78 # 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 4TH SMILES ACDLabs 12.01 "c1(Cl)ccc(cc1)C4c5c(CC(N4c3ccc(N(Cc2ccncc2)C)cc3)=O)cc(c(c5)OC(C)CC)OC" 4TH InChI InChI 1.03 "InChI=1S/C33H34ClN3O3/c1-5-22(2)40-31-20-29-25(18-30(31)39-4)19-32(38)37(33(29)24-6-8-26(34)9-7-24)28-12-10-27(11-13-28)36(3)21-23-14-16-35-17-15-23/h6-18,20,22,33H,5,19,21H2,1-4H3/t22-,33+/m1/s1" 4TH InChIKey InChI 1.03 RNOXGLRIZIHGIA-NBLPZQPVSA-N 4TH SMILES_CANONICAL CACTVS 3.385 "CC[C@@H](C)Oc1cc2[C@@H](N(C(=O)Cc2cc1OC)c3ccc(cc3)N(C)Cc4ccncc4)c5ccc(Cl)cc5" 4TH SMILES CACTVS 3.385 "CC[CH](C)Oc1cc2[CH](N(C(=O)Cc2cc1OC)c3ccc(cc3)N(C)Cc4ccncc4)c5ccc(Cl)cc5" 4TH SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N([C@H]2c3ccc(cc3)Cl)c4ccc(cc4)N(C)Cc5ccncc5" 4TH SMILES "OpenEye OEToolkits" 1.9.2 "CCC(C)Oc1cc2c(cc1OC)CC(=O)N(C2c3ccc(cc3)Cl)c4ccc(cc4)N(C)Cc5ccncc5" # 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 4TH "SYSTEMATIC NAME" ACDLabs 12.01 "(1S)-7-[(2R)-butan-2-yloxy]-1-(4-chlorophenyl)-6-methoxy-2-{4-[methyl(pyridin-4-ylmethyl)amino]phenyl}-1,4-dihydroisoquinolin-3(2H)-one" 4TH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(1S)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(pyridin-4-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4TH "Create component" 2015-05-22 EBI 4TH "Initial release" 2015-07-29 RCSB #