data_MWV # _chem_comp.id MWV _chem_comp.name "(1S,2S)-2-(2-{[3-(1H-benzimidazol-2-yl)propyl](methyl)amino}ethyl)-6-fluoro-1-(propan-2-yl)-1,2,3,4-tetrahydronaphthalen-2-yl methoxyacetate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H38 F N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-04-23 _chem_comp.pdbx_modified_date 2019-09-06 _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 495.629 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MWV _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 6OO9 _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 MWV C01 C1 C 0 1 N N N -13.317 -33.728 -13.470 -4.486 5.982 0.055 C01 MWV 1 MWV C03 C2 C 0 1 N N N -15.454 -32.816 -14.222 -4.085 3.638 0.360 C03 MWV 2 MWV C04 C3 C 0 1 N N N -16.059 -32.693 -12.762 -3.232 2.498 -0.133 C04 MWV 3 MWV C07 C4 C 0 1 N N S -17.945 -33.130 -11.108 -2.456 0.246 -0.049 C07 MWV 4 MWV C08 C5 C 0 1 N N N -16.999 -33.960 -10.089 -1.032 0.651 0.336 C08 MWV 5 MWV C09 C6 C 0 1 N N N -17.635 -35.263 -9.515 -0.080 -0.517 0.071 C09 MWV 6 MWV C11 C7 C 0 1 N N N -18.008 -36.045 -7.214 1.473 0.174 1.795 C11 MWV 7 MWV C12 C8 C 0 1 N N N -16.255 -37.145 -8.636 2.262 -1.109 -0.101 C12 MWV 8 MWV C13 C9 C 0 1 N N N -17.144 -38.255 -9.427 3.679 -0.539 -0.010 C13 MWV 9 MWV C14 C10 C 0 1 N N N -16.386 -39.250 -10.431 4.682 -1.589 -0.493 C14 MWV 10 MWV C15 C11 C 0 1 Y N N -15.998 -38.613 -11.863 6.078 -1.028 -0.403 C15 MWV 11 MWV C17 C12 C 0 1 Y N N -16.062 -37.489 -13.844 8.212 -0.793 0.111 C17 MWV 12 MWV C18 C13 C 0 1 Y N N -16.379 -36.721 -15.011 9.527 -0.849 0.553 C18 MWV 13 MWV C19 C14 C 0 1 Y N N -15.437 -36.508 -16.039 10.406 0.156 0.210 C19 MWV 14 MWV C20 C15 C 0 1 Y N N -14.119 -37.062 -15.927 9.985 1.222 -0.571 C20 MWV 15 MWV C21 C16 C 0 1 Y N N -13.766 -37.820 -14.793 8.694 1.295 -1.015 C21 MWV 16 MWV C22 C17 C 0 1 Y N N -14.722 -38.046 -13.743 7.786 0.287 -0.681 C22 MWV 17 MWV C24 C18 C 0 1 N N N -19.354 -33.788 -11.163 -2.550 0.072 -1.569 C24 MWV 18 MWV C25 C19 C 0 1 N N N -20.347 -33.417 -9.978 -4.021 -0.094 -1.945 C25 MWV 19 MWV C26 C20 C 0 1 Y N N -19.913 -32.406 -8.937 -4.665 -1.165 -1.104 C26 MWV 20 MWV C27 C21 C 0 1 Y N N -18.853 -31.506 -9.217 -4.112 -1.615 0.074 C27 MWV 21 MWV C28 C22 C 0 1 Y N N -18.524 -30.591 -8.164 -4.761 -2.600 0.807 C28 MWV 22 MWV C29 C23 C 0 1 Y N N -19.187 -30.540 -6.931 -5.951 -3.136 0.363 C29 MWV 23 MWV C30 C24 C 0 1 Y N N -20.286 -31.419 -6.662 -6.505 -2.688 -0.825 C30 MWV 24 MWV C32 C25 C 0 1 Y N N -20.603 -32.364 -7.705 -5.863 -1.706 -1.553 C32 MWV 25 MWV C33 C26 C 0 1 N N S -18.121 -31.591 -10.601 -2.808 -1.085 0.611 C33 MWV 26 MWV C34 C27 C 0 1 N N N -18.858 -30.673 -11.747 -2.931 -0.882 2.123 C34 MWV 27 MWV C35 C28 C 0 1 N N N -19.735 -29.562 -11.107 -1.559 -0.532 2.703 C35 MWV 28 MWV C36 C29 C 0 1 N N N -17.896 -29.995 -12.776 -3.911 0.258 2.406 C36 MWV 29 MWV F31 F1 F 0 1 N N N -20.947 -31.376 -5.510 -7.669 -3.210 -1.269 F31 MWV 30 MWV N10 N1 N 0 1 N N N -16.958 -35.815 -8.283 1.299 -0.101 0.363 N10 MWV 31 MWV N16 N2 N 0 1 Y N N -16.800 -37.860 -12.677 7.109 -1.609 0.268 N16 MWV 32 MWV N23 N3 N 0 1 Y N N -14.718 -38.746 -12.483 6.474 0.079 -0.961 N23 MWV 33 MWV O02 O1 O 0 1 N N N -14.472 -33.873 -14.306 -3.732 4.834 -0.339 O02 MWV 34 MWV O05 O2 O 0 1 N N N -15.405 -32.178 -11.854 -2.407 2.689 -0.995 O05 MWV 35 MWV O06 O3 O 0 1 N N N -17.396 -33.138 -12.472 -3.390 1.270 0.386 O06 MWV 36 MWV H1 H1 H 0 1 N N N -12.646 -34.587 -13.619 -5.545 5.802 -0.129 H1 MWV 37 MWV H2 H2 H 0 1 N N N -12.789 -32.800 -13.733 -4.329 6.172 1.117 H2 MWV 38 MWV H3 H3 H 0 1 N N N -13.630 -33.686 -12.416 -4.158 6.847 -0.521 H3 MWV 39 MWV H4 H4 H 0 1 N N N -14.976 -31.863 -14.491 -5.136 3.410 0.182 H4 MWV 40 MWV H5 H5 H 0 1 N N N -16.269 -33.030 -14.929 -3.920 3.780 1.428 H5 MWV 41 MWV H6 H6 H 0 1 N N N -16.079 -34.236 -10.625 -0.725 1.512 -0.259 H6 MWV 42 MWV H7 H7 H 0 1 N N N -16.747 -33.302 -9.244 -1.002 0.912 1.394 H7 MWV 43 MWV H8 H8 H 0 1 N N N -18.683 -35.048 -9.261 -0.349 -1.357 0.711 H8 MWV 44 MWV H9 H9 H 0 1 N N N -17.599 -36.034 -10.299 -0.155 -0.817 -0.974 H9 MWV 45 MWV H10 H10 H 0 1 N N N -17.529 -36.448 -6.309 1.251 -0.726 2.368 H10 MWV 46 MWV H11 H11 H 0 1 N N N -18.502 -35.092 -6.974 2.503 0.480 1.984 H11 MWV 47 MWV H12 H12 H 0 1 N N N -18.756 -36.762 -7.583 0.796 0.973 2.097 H12 MWV 48 MWV H13 H13 H 0 1 N N N -15.913 -37.601 -7.695 2.042 -1.372 -1.135 H13 MWV 49 MWV H14 H14 H 0 1 N N N -15.385 -36.905 -9.265 2.187 -1.998 0.525 H14 MWV 50 MWV H15 H15 H 0 1 N N N -17.900 -37.712 -10.013 3.754 0.350 -0.635 H15 MWV 51 MWV H16 H16 H 0 1 N N N -17.644 -38.875 -8.668 3.899 -0.276 1.025 H16 MWV 52 MWV H17 H17 H 0 1 N N N -17.039 -40.117 -10.609 4.607 -2.478 0.133 H17 MWV 53 MWV H18 H18 H 0 1 N N N -15.458 -39.584 -9.944 4.462 -1.853 -1.527 H18 MWV 54 MWV H19 H19 H 0 1 N N N -17.366 -36.293 -15.106 9.859 -1.677 1.162 H19 MWV 55 MWV H20 H20 H 0 1 N N N -15.708 -35.929 -16.909 11.429 0.114 0.554 H20 MWV 56 MWV H21 H21 H 0 1 N N N -13.396 -36.898 -16.713 10.684 2.003 -0.832 H21 MWV 57 MWV H22 H22 H 0 1 N N N -12.772 -38.234 -14.712 8.377 2.129 -1.622 H22 MWV 58 MWV H23 H23 H 0 1 N N N -19.830 -33.485 -12.107 -2.141 0.952 -2.066 H23 MWV 59 MWV H24 H24 H 0 1 N N N -21.266 -33.028 -10.440 -4.542 0.850 -1.785 H24 MWV 60 MWV H25 H25 H 0 1 N N N -17.714 -29.897 -8.332 -4.329 -2.950 1.734 H25 MWV 61 MWV H26 H26 H 0 1 N N N -18.868 -29.834 -6.179 -6.449 -3.903 0.938 H26 MWV 62 MWV H27 H27 H 0 1 N N N -21.403 -33.070 -7.537 -6.295 -1.356 -2.478 H27 MWV 63 MWV H28 H28 H 0 1 N N N -17.109 -31.180 -10.468 -2.016 -1.807 0.410 H28 MWV 64 MWV H29 H29 H 0 1 N N N -19.525 -31.344 -12.308 -3.297 -1.799 2.584 H29 MWV 65 MWV H30 H30 H 0 1 N N N -20.423 -30.013 -10.377 -1.447 0.552 2.743 H30 MWV 66 MWV H31 H31 H 0 1 N N N -19.088 -28.832 -10.599 -1.475 -0.942 3.710 H31 MWV 67 MWV H32 H32 H 0 1 N N N -20.315 -29.055 -11.892 -0.779 -0.955 2.072 H32 MWV 68 MWV H33 H33 H 0 1 N N N -17.262 -30.761 -13.246 -3.391 1.213 2.325 H33 MWV 69 MWV H34 H34 H 0 1 N N N -18.488 -29.485 -13.550 -4.725 0.226 1.682 H34 MWV 70 MWV H35 H35 H 0 1 N N N -17.262 -29.262 -12.257 -4.315 0.149 3.412 H35 MWV 71 MWV H37 H37 H 0 1 N N N -17.749 -37.610 -12.486 7.076 -2.442 0.764 H37 MWV 72 MWV H39 H39 H 0 1 N N N -19.216 -34.879 -11.156 -1.991 -0.813 -1.873 H39 MWV 73 MWV H40 H40 H 0 1 N N N -20.572 -34.352 -9.443 -4.094 -0.370 -2.997 H40 MWV 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 MWV C19 C20 DOUB Y N 1 MWV C19 C18 SING Y N 2 MWV C20 C21 SING Y N 3 MWV C18 C17 DOUB Y N 4 MWV C21 C22 DOUB Y N 5 MWV O02 C03 SING N N 6 MWV O02 C01 SING N N 7 MWV C03 C04 SING N N 8 MWV C17 C22 SING Y N 9 MWV C17 N16 SING Y N 10 MWV C22 N23 SING Y N 11 MWV C36 C34 SING N N 12 MWV C04 O06 SING N N 13 MWV C04 O05 DOUB N N 14 MWV N16 C15 SING Y N 15 MWV N23 C15 DOUB Y N 16 MWV O06 C07 SING N N 17 MWV C15 C14 SING N N 18 MWV C34 C35 SING N N 19 MWV C34 C33 SING N N 20 MWV C24 C07 SING N N 21 MWV C24 C25 SING N N 22 MWV C07 C33 SING N N 23 MWV C07 C08 SING N N 24 MWV C33 C27 SING N N 25 MWV C14 C13 SING N N 26 MWV C08 C09 SING N N 27 MWV C25 C26 SING N N 28 MWV C09 N10 SING N N 29 MWV C13 C12 SING N N 30 MWV C27 C26 DOUB Y N 31 MWV C27 C28 SING Y N 32 MWV C26 C32 SING Y N 33 MWV C12 N10 SING N N 34 MWV N10 C11 SING N N 35 MWV C28 C29 DOUB Y N 36 MWV C32 C30 DOUB Y N 37 MWV C29 C30 SING Y N 38 MWV C30 F31 SING N N 39 MWV C01 H1 SING N N 40 MWV C01 H2 SING N N 41 MWV C01 H3 SING N N 42 MWV C03 H4 SING N N 43 MWV C03 H5 SING N N 44 MWV C08 H6 SING N N 45 MWV C08 H7 SING N N 46 MWV C09 H8 SING N N 47 MWV C09 H9 SING N N 48 MWV C11 H10 SING N N 49 MWV C11 H11 SING N N 50 MWV C11 H12 SING N N 51 MWV C12 H13 SING N N 52 MWV C12 H14 SING N N 53 MWV C13 H15 SING N N 54 MWV C13 H16 SING N N 55 MWV C14 H17 SING N N 56 MWV C14 H18 SING N N 57 MWV C18 H19 SING N N 58 MWV C19 H20 SING N N 59 MWV C20 H21 SING N N 60 MWV C21 H22 SING N N 61 MWV C24 H23 SING N N 62 MWV C25 H24 SING N N 63 MWV C28 H25 SING N N 64 MWV C29 H26 SING N N 65 MWV C32 H27 SING N N 66 MWV C33 H28 SING N N 67 MWV C34 H29 SING N N 68 MWV C35 H30 SING N N 69 MWV C35 H31 SING N N 70 MWV C35 H32 SING N N 71 MWV C36 H33 SING N N 72 MWV C36 H34 SING N N 73 MWV C36 H35 SING N N 74 MWV N16 H37 SING N N 75 MWV C24 H39 SING N N 76 MWV C25 H40 SING N N 77 # # 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 MWV SMILES ACDLabs 12.01 "COCC(OC1(C(c2c(CC1)cc(cc2)F)C(C)C)CCN(C)CCCc4nc3c(cccc3)n4)=O" MWV InChI InChI 1.03 "InChI=1S/C29H38FN3O3/c1-20(2)28-23-12-11-22(30)18-21(23)13-14-29(28,36-27(34)19-35-4)15-17-33(3)16-7-10-26-31-24-8-5-6-9-25(24)32-26/h5-6,8-9,11-12,18,20,28H,7,10,13-17,19H2,1-4H3,(H,31,32)/t28-,29-/m0/s1" MWV InChIKey InChI 1.03 HBNPJJILLOYFJU-VMPREFPWSA-N MWV SMILES_CANONICAL CACTVS 3.385 "COCC(=O)O[C@]1(CCN(C)CCCc2[nH]c3ccccc3n2)CCc4cc(F)ccc4[C@@H]1C(C)C" MWV SMILES CACTVS 3.385 "COCC(=O)O[C]1(CCN(C)CCCc2[nH]c3ccccc3n2)CCc4cc(F)ccc4[CH]1C(C)C" MWV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)[C@H]1c2ccc(cc2CC[C@@]1(CCN(C)CCCc3[nH]c4ccccc4n3)OC(=O)COC)F" MWV SMILES "OpenEye OEToolkits" 2.0.7 "CC(C)C1c2ccc(cc2CCC1(CCN(C)CCCc3[nH]c4ccccc4n3)OC(=O)COC)F" # # 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 MWV "SYSTEMATIC NAME" ACDLabs 12.01 "(1S,2S)-2-(2-{[3-(1H-benzimidazol-2-yl)propyl](methyl)amino}ethyl)-6-fluoro-1-(propan-2-yl)-1,2,3,4-tetrahydronaphthalen-2-yl methoxyacetate" MWV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "[(1~{S},2~{S})-2-[2-[3-(1~{H}-benzimidazol-2-yl)propyl-methyl-amino]ethyl]-6-fluoranyl-1-propan-2-yl-3,4-dihydro-1~{H}-naphthalen-2-yl] 2-methoxyethanoate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site MWV "Create component" 2019-04-23 RCSB MWV "Initial release" 2019-09-11 RCSB ##