data_1VW # _chem_comp.id 1VW _chem_comp.name "2-{[(1S)-2-{[(1R,2S)-2-(1H-tetrazol-5-yl)cyclohexyl]carbonyl}-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}-1H-isoindole-1,3(2H)-dione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 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 2013-06-24 _chem_comp.pdbx_modified_date 2014-02-14 _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 470.523 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1VW _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 4L7C _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 1VW C5 C5 C 0 1 N N N -20.297 38.534 -36.885 3.874 2.038 -0.431 C5 1VW 1 1VW C6 C6 C 0 1 N N N -20.143 37.073 -37.232 3.508 1.951 -1.914 C6 1VW 2 1VW C11 C11 C 0 1 Y N N -21.796 37.949 -33.432 4.171 -1.721 0.235 C11 1VW 3 1VW C7 C7 C 0 1 N N N -19.554 36.360 -36.047 4.351 0.865 -2.584 C7 1VW 4 1VW C8 C8 C 0 1 N N N -20.558 36.414 -34.926 4.076 -0.482 -1.911 C8 1VW 5 1VW C9 C9 C 0 1 N N S -20.809 37.854 -34.528 4.442 -0.395 -0.428 C9 1VW 6 1VW C3 C3 C 0 1 N N R -21.221 38.739 -35.702 3.599 0.692 0.242 C3 1VW 7 1VW O1 O1 O 0 1 N N N -23.216 37.469 -35.961 1.787 -0.511 -0.674 O1 1VW 8 1VW C2 C2 C 0 1 N N N -22.642 38.529 -36.165 2.138 0.351 0.104 C2 1VW 9 1VW N12 N12 N 0 1 Y N N -22.469 39.008 -33.046 3.181 -2.582 -0.065 N12 1VW 10 1VW N13 N13 N 0 1 Y N N -23.252 38.603 -31.998 3.304 -3.593 0.727 N13 1VW 11 1VW N14 N14 N 0 1 Y N N -23.071 37.318 -31.734 4.318 -3.397 1.496 N14 1VW 12 1VW N15 N15 N 0 1 Y N N -22.163 36.911 -32.628 4.858 -2.262 1.211 N15 1VW 13 1VW N16 N16 N 0 1 N N N -23.243 39.592 -36.836 1.220 1.003 0.846 N16 1VW 14 1VW C17 C17 C 0 1 N N N -22.691 40.924 -36.976 1.596 2.139 1.703 C17 1VW 15 1VW C18 C18 C 0 1 N N N -23.426 41.862 -36.055 0.895 3.385 1.165 C18 1VW 16 1VW C19 C19 C 0 1 Y N N -24.889 41.770 -36.316 -0.561 3.109 0.899 C19 1VW 17 1VW C20 C20 C 0 1 Y N N -25.449 40.645 -36.886 -1.061 1.837 0.730 C20 1VW 18 1VW C21 C21 C 0 1 Y N N -26.809 40.605 -37.107 -2.413 1.655 0.472 C21 1VW 19 1VW C22 C22 C 0 1 Y N N -27.607 41.672 -36.765 -3.263 2.739 0.391 C22 1VW 20 1VW C23 C23 C 0 1 Y N N -27.046 42.791 -36.197 -2.764 4.016 0.569 C23 1VW 21 1VW C24 C24 C 0 1 Y N N -25.690 42.836 -35.974 -1.420 4.198 0.821 C24 1VW 22 1VW C25 C25 C 0 1 N N S -24.618 39.465 -37.274 -0.193 0.612 0.827 C25 1VW 23 1VW C27 C27 C 0 1 N N N -24.678 39.307 -38.778 -0.459 -0.296 -0.376 C27 1VW 24 1VW N28 N28 N 0 1 N N N -23.859 38.215 -39.225 -1.857 -0.734 -0.358 N28 1VW 25 1VW C29 C29 C 0 1 N N N -22.664 38.382 -39.896 -2.392 -1.532 0.583 C29 1VW 26 1VW O30 O30 O 0 1 N N N -22.077 39.381 -40.285 -1.802 -2.001 1.536 O30 1VW 27 1VW C31 C31 C 0 1 Y N N -22.176 37.025 -40.072 -3.820 -1.744 0.265 C31 1VW 28 1VW C32 C32 C 0 1 Y N N -21.020 36.600 -40.675 -4.849 -2.456 0.860 C32 1VW 29 1VW C33 C33 C 0 1 Y N N -20.802 35.237 -40.701 -6.112 -2.446 0.288 C33 1VW 30 1VW C34 C34 C 0 1 Y N N -21.710 34.352 -40.143 -6.351 -1.732 -0.871 C34 1VW 31 1VW C35 C35 C 0 1 Y N N -22.868 34.799 -39.539 -5.331 -1.015 -1.478 C35 1VW 32 1VW C36 C36 C 0 1 Y N N -23.067 36.155 -39.524 -4.064 -1.015 -0.917 C36 1VW 33 1VW C37 C37 C 0 1 N N N -24.179 36.900 -38.964 -2.775 -0.386 -1.277 C37 1VW 34 1VW O38 O38 O 0 1 N N N -25.139 36.396 -38.401 -2.580 0.330 -2.238 O38 1VW 35 1VW H1 H1 H 0 1 N N N -19.308 38.947 -36.639 4.931 2.285 -0.331 H1 1VW 36 1VW H2 H2 H 0 1 N N N -20.710 39.065 -37.755 3.273 2.813 0.047 H2 1VW 37 1VW H3 H3 H 0 1 N N N -21.127 36.643 -37.472 2.451 1.704 -2.014 H3 1VW 38 1VW H4 H4 H 0 1 N N N -19.475 36.966 -38.099 3.704 2.910 -2.394 H4 1VW 39 1VW H5 H5 H 0 1 N N N -19.342 35.313 -36.309 4.090 0.803 -3.641 H5 1VW 40 1VW H6 H6 H 0 1 N N N -18.622 36.856 -35.738 5.408 1.112 -2.485 H6 1VW 41 1VW H7 H7 H 0 1 N N N -21.502 35.958 -35.259 3.019 -0.729 -2.011 H7 1VW 42 1VW H8 H8 H 0 1 N N N -20.168 35.859 -34.060 4.677 -1.256 -2.389 H8 1VW 43 1VW H9 H9 H 0 1 N N N -19.857 38.252 -34.148 5.499 -0.148 -0.329 H9 1VW 44 1VW H10 H10 H 0 1 N N N -21.124 39.786 -35.379 3.859 0.754 1.298 H10 1VW 45 1VW H11 H11 H 0 1 N N N -22.420 39.926 -33.439 2.502 -2.464 -0.748 H11 1VW 46 1VW H12 H12 H 0 1 N N N -21.623 40.910 -36.712 1.276 1.949 2.728 H12 1VW 47 1VW H13 H13 H 0 1 N N N -22.807 41.263 -38.016 2.676 2.282 1.674 H13 1VW 48 1VW H14 H14 H 0 1 N N N -23.222 41.585 -35.010 0.980 4.188 1.898 H14 1VW 49 1VW H15 H15 H 0 1 N N N -23.086 42.893 -36.234 1.377 3.695 0.237 H15 1VW 50 1VW H16 H16 H 0 1 N N N -27.253 39.727 -37.553 -2.802 0.657 0.332 H16 1VW 51 1VW H17 H17 H 0 1 N N N -28.672 41.631 -36.942 -4.313 2.591 0.189 H17 1VW 52 1VW H18 H18 H 0 1 N N N -27.668 43.632 -35.927 -3.424 4.868 0.511 H18 1VW 53 1VW H19 H19 H 0 1 N N N -25.250 43.715 -35.527 -1.032 5.197 0.960 H19 1VW 54 1VW H20 H20 H 0 1 N N N -25.057 38.566 -36.817 -0.427 0.074 1.746 H20 1VW 55 1VW H21 H21 H 0 1 N N N -24.324 40.236 -39.249 -0.262 0.253 -1.296 H21 1VW 56 1VW H22 H22 H 0 1 N N N -25.720 39.118 -39.076 0.195 -1.166 -0.325 H22 1VW 57 1VW H23 H23 H 0 1 N N N -20.316 37.296 -41.107 -4.668 -3.016 1.765 H23 1VW 58 1VW H24 H24 H 0 1 N N N -19.906 34.853 -41.166 -6.915 -3.001 0.751 H24 1VW 59 1VW H25 H25 H 0 1 N N N -21.508 33.292 -40.181 -7.339 -1.732 -1.308 H25 1VW 60 1VW H26 H26 H 0 1 N N N -23.580 34.116 -39.101 -5.523 -0.458 -2.383 H26 1VW 61 # 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 1VW C33 C32 DOUB Y N 1 1VW C33 C34 SING Y N 2 1VW C32 C31 SING Y N 3 1VW O30 C29 DOUB N N 4 1VW C34 C35 DOUB Y N 5 1VW C31 C29 SING N N 6 1VW C31 C36 DOUB Y N 7 1VW C29 N28 SING N N 8 1VW C35 C36 SING Y N 9 1VW C36 C37 SING N N 10 1VW N28 C37 SING N N 11 1VW N28 C27 SING N N 12 1VW C37 O38 DOUB N N 13 1VW C27 C25 SING N N 14 1VW C25 C20 SING N N 15 1VW C25 N16 SING N N 16 1VW C6 C5 SING N N 17 1VW C6 C7 SING N N 18 1VW C21 C20 DOUB Y N 19 1VW C21 C22 SING Y N 20 1VW C17 N16 SING N N 21 1VW C17 C18 SING N N 22 1VW C20 C19 SING Y N 23 1VW C5 C3 SING N N 24 1VW N16 C2 SING N N 25 1VW C22 C23 DOUB Y N 26 1VW C19 C18 SING N N 27 1VW C19 C24 DOUB Y N 28 1VW C23 C24 SING Y N 29 1VW C2 O1 DOUB N N 30 1VW C2 C3 SING N N 31 1VW C7 C8 SING N N 32 1VW C3 C9 SING N N 33 1VW C8 C9 SING N N 34 1VW C9 C11 SING N N 35 1VW C11 N12 SING Y N 36 1VW C11 N15 DOUB Y N 37 1VW N12 N13 SING Y N 38 1VW N15 N14 SING Y N 39 1VW N13 N14 DOUB Y N 40 1VW C5 H1 SING N N 41 1VW C5 H2 SING N N 42 1VW C6 H3 SING N N 43 1VW C6 H4 SING N N 44 1VW C7 H5 SING N N 45 1VW C7 H6 SING N N 46 1VW C8 H7 SING N N 47 1VW C8 H8 SING N N 48 1VW C9 H9 SING N N 49 1VW C3 H10 SING N N 50 1VW N12 H11 SING N N 51 1VW C17 H12 SING N N 52 1VW C17 H13 SING N N 53 1VW C18 H14 SING N N 54 1VW C18 H15 SING N N 55 1VW C21 H16 SING N N 56 1VW C22 H17 SING N N 57 1VW C23 H18 SING N N 58 1VW C24 H19 SING N N 59 1VW C25 H20 SING N N 60 1VW C27 H21 SING N N 61 1VW C27 H22 SING N N 62 1VW C32 H23 SING N N 63 1VW C33 H24 SING N N 64 1VW C34 H25 SING N N 65 1VW C35 H26 SING N N 66 # 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 1VW SMILES ACDLabs 12.01 "O=C2c1ccccc1C(=O)N2CC6c3ccccc3CCN6C(=O)C5CCCCC5c4nnnn4" 1VW InChI InChI 1.03 "InChI=1S/C26H26N6O3/c33-24(19-10-4-3-9-18(19)23-27-29-30-28-23)31-14-13-16-7-1-2-8-17(16)22(31)15-32-25(34)20-11-5-6-12-21(20)26(32)35/h1-2,5-8,11-12,18-19,22H,3-4,9-10,13-15H2,(H,27,28,29,30)/t18-,19+,22+/m0/s1" 1VW InChIKey InChI 1.03 ADUCXORFAZLUAN-NNMXDRDESA-N 1VW SMILES_CANONICAL CACTVS 3.385 "O=C([C@@H]1CCCC[C@@H]1c2[nH]nnn2)N3CCc4ccccc4[C@H]3CN5C(=O)c6ccccc6C5=O" 1VW SMILES CACTVS 3.385 "O=C([CH]1CCCC[CH]1c2[nH]nnn2)N3CCc4ccccc4[CH]3CN5C(=O)c6ccccc6C5=O" 1VW SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)CCN([C@@H]2CN3C(=O)c4ccccc4C3=O)C(=O)[C@@H]5CCCC[C@@H]5c6[nH]nnn6" 1VW SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)CCN(C2CN3C(=O)c4ccccc4C3=O)C(=O)C5CCCCC5c6[nH]nnn6" # 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 1VW "SYSTEMATIC NAME" ACDLabs 12.01 "2-{[(1S)-2-{[(1R,2S)-2-(1H-tetrazol-5-yl)cyclohexyl]carbonyl}-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}-1H-isoindole-1,3(2H)-dione" 1VW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-[[(1S)-2-[(1R,2S)-2-(1H-1,2,3,4-tetrazol-5-yl)cyclohexyl]carbonyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 1VW "Create component" 2013-06-24 RCSB 1VW "Initial release" 2014-02-19 RCSB #