data_1VV # _chem_comp.id 1VV _chem_comp.name "(1S,2R)-2-{[(1S)-1-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]-3,4-dihydroisoquinolin-2(1H)-yl]carbonyl}cyclohexanecarboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H26 N2 O5" _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 2014-02-21 _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 446.495 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1VV _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 4L7B _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 1VV C16 C16 C 0 1 Y N N -6.400 -0.542 -24.250 6.298 1.437 -0.819 C16 1VV 1 1VV C17 C17 C 0 1 Y N N -6.143 0.442 -23.309 6.149 2.079 0.395 C17 1VV 2 1VV C3 C3 C 0 1 Y N N -2.953 6.875 -31.388 2.182 -4.110 0.094 C3 1VV 3 1VV C4 C4 C 0 1 Y N N -3.483 7.306 -30.196 2.802 -2.877 0.010 C4 1VV 4 1VV C15 C15 C 0 1 Y N N -6.371 -0.263 -25.601 5.205 0.860 -1.448 C15 1VV 5 1VV C18 C18 C 0 1 Y N N -5.849 1.738 -23.685 4.905 2.150 1.004 C18 1VV 6 1VV C2 C2 C 0 1 Y N N -2.708 5.536 -31.576 0.840 -4.185 0.404 C2 1VV 7 1VV C21 C21 C 0 1 Y N N -3.764 6.398 -29.202 2.075 -1.729 0.248 C21 1VV 8 1VV C19 C19 C 0 1 Y N N -6.078 1.028 -25.955 3.955 0.929 -0.854 C19 1VV 9 1VV C13 C13 C 0 1 Y N N -5.825 1.995 -25.032 3.806 1.574 0.390 C13 1VV 10 1VV C1 C1 C 0 1 Y N N -2.987 4.626 -30.580 0.103 -3.029 0.633 C1 1VV 11 1VV C5 C5 C 0 1 Y N N -3.521 5.054 -29.379 0.726 -1.803 0.570 C5 1VV 12 1VV C12 C12 C 0 1 N N N -5.979 1.597 -27.285 2.609 0.443 -1.223 C12 1VV 13 1VV C14 C14 C 0 1 N N N -5.549 3.245 -25.718 2.371 1.467 0.731 C14 1VV 14 1VV C23 C23 C 0 1 N N N -2.682 2.105 -27.584 -2.325 0.052 0.248 C23 1VV 15 1VV C31 C31 C 0 1 N N N 0.091 2.257 -27.622 -4.129 2.286 0.692 C31 1VV 16 1VV C9 C9 C 0 1 N N N -2.694 3.196 -30.852 -1.363 -3.186 0.939 C9 1VV 17 1VV C27 C27 C 0 1 N N N -2.665 -0.773 -26.478 -3.927 -1.177 -1.858 C27 1VV 18 1VV C28 C28 C 0 1 N N N -1.449 -0.605 -25.609 -4.678 0.053 -2.370 C28 1VV 19 1VV C26 C26 C 0 1 N N N -2.280 -0.491 -27.911 -4.244 -1.389 -0.376 C26 1VV 20 1VV C30 C30 C 0 1 N N N -0.825 0.747 -25.852 -4.242 1.285 -1.574 C30 1VV 21 1VV C8 C8 C 0 1 N N N -3.514 2.362 -29.912 -1.911 -1.939 1.631 C8 1VV 22 1VV C6 C6 C 0 1 N N S -3.872 4.184 -28.233 -0.005 -0.512 0.839 C6 1VV 23 1VV C25 C25 C 0 1 N N R -1.844 0.983 -28.116 -3.807 -0.157 0.420 C25 1VV 24 1VV C29 C29 C 0 1 N N S -0.517 0.947 -27.303 -4.559 1.073 -0.092 C29 1VV 25 1VV C10 C10 C 0 1 N N N -5.331 3.836 -28.110 0.312 0.494 -0.269 C10 1VV 26 1VV N11 N11 N 0 1 N N N -5.650 2.916 -27.054 1.745 0.800 -0.255 N11 1VV 27 1VV N7 N7 N 0 1 N N N -3.312 2.870 -28.569 -1.452 -0.762 0.874 N7 1VV 28 1VV O22 O22 O 0 1 N N N -6.151 0.969 -28.318 2.328 -0.168 -2.234 O22 1VV 29 1VV O20 O20 O 0 1 N N N -5.284 4.299 -25.158 1.846 1.905 1.735 O20 1VV 30 1VV O24 O24 O 0 1 N N N -2.822 2.333 -26.392 -1.917 0.954 -0.453 O24 1VV 31 1VV O32 O32 O 0 1 N N N -0.231 3.035 -28.508 -3.256 2.191 1.522 O32 1VV 32 1VV O33 O33 O 0 1 N N N 1.128 2.496 -26.780 -4.717 3.472 0.469 O33 1VV 33 1VV H1 H1 H 0 1 N N N -6.627 -1.545 -23.920 7.272 1.387 -1.284 H1 1VV 34 1VV H2 H2 H 0 1 N N N -6.173 0.190 -22.259 7.007 2.528 0.873 H2 1VV 35 1VV H3 H3 H 0 1 N N N -2.730 7.584 -32.172 2.747 -5.013 -0.087 H3 1VV 36 1VV H4 H4 H 0 1 N N N -3.679 8.357 -30.040 3.850 -2.813 -0.239 H4 1VV 37 1VV H5 H5 H 0 1 N N N -6.569 -1.023 -26.342 5.327 0.360 -2.398 H5 1VV 38 1VV H6 H6 H 0 1 N N N -5.648 2.509 -22.956 4.795 2.653 1.954 H6 1VV 39 1VV H7 H7 H 0 1 N N N -2.293 5.194 -32.513 0.358 -5.149 0.468 H7 1VV 40 1VV H8 H8 H 0 1 N N N -4.182 6.744 -28.268 2.558 -0.766 0.184 H8 1VV 41 1VV H9 H9 H 0 1 N N N -2.958 2.953 -31.892 -1.908 -3.348 0.009 H9 1VV 42 1VV H10 H10 H 0 1 N N N -1.624 2.998 -30.689 -1.504 -4.048 1.590 H10 1VV 43 1VV H11 H11 H 0 1 N N N -3.447 -0.068 -26.160 -4.237 -2.055 -2.425 H11 1VV 44 1VV H12 H12 H 0 1 N N N -3.042 -1.803 -26.392 -2.854 -1.025 -1.982 H12 1VV 45 1VV H13 H13 H 0 1 N N N -1.742 -0.686 -24.552 -4.452 0.204 -3.425 H13 1VV 46 1VV H14 H14 H 0 1 N N N -0.719 -1.392 -25.848 -5.750 -0.098 -2.246 H14 1VV 47 1VV H15 H15 H 0 1 N N N -3.145 -0.699 -28.559 -5.316 -1.541 -0.252 H15 1VV 48 1VV H16 H16 H 0 1 N N N -1.445 -1.150 -28.191 -3.708 -2.266 -0.012 H16 1VV 49 1VV H17 H17 H 0 1 N N N 0.108 0.821 -25.274 -3.170 1.437 -1.698 H17 1VV 50 1VV H18 H18 H 0 1 N N N -1.524 1.530 -25.522 -4.778 2.162 -1.938 H18 1VV 51 1VV H19 H19 H 0 1 N N N -4.578 2.433 -30.182 -3.000 -1.970 1.639 H19 1VV 52 1VV H20 H20 H 0 1 N N N -3.191 1.312 -29.966 -1.535 -1.889 2.653 H20 1VV 53 1VV H21 H21 H 0 1 N N N -3.470 4.574 -27.286 0.315 -0.107 1.799 H21 1VV 54 1VV H22 H22 H 0 1 N N N -1.616 1.152 -29.179 -4.033 -0.308 1.475 H22 1VV 55 1VV H23 H23 H 0 1 N N N 0.117 0.128 -27.674 -5.631 0.922 0.032 H23 1VV 56 1VV H24 H24 H 0 1 N N N -5.890 4.767 -27.932 0.041 0.067 -1.235 H24 1VV 57 1VV H25 H25 H 0 1 N N N -5.656 3.389 -29.061 -0.256 1.409 -0.104 H25 1VV 58 1VV H26 H26 H 0 1 N N N 1.528 3.329 -26.998 -4.461 4.205 1.047 H26 1VV 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 1VV C2 C3 DOUB Y N 1 1VV C2 C1 SING Y N 2 1VV C3 C4 SING Y N 3 1VV C9 C1 SING N N 4 1VV C9 C8 SING N N 5 1VV C1 C5 DOUB Y N 6 1VV C4 C21 DOUB Y N 7 1VV C8 N7 SING N N 8 1VV C5 C21 SING Y N 9 1VV C5 C6 SING N N 10 1VV N7 C6 SING N N 11 1VV N7 C23 SING N N 12 1VV O32 C31 DOUB N N 13 1VV O22 C12 DOUB N N 14 1VV C6 C10 SING N N 15 1VV C25 C26 SING N N 16 1VV C25 C23 SING N N 17 1VV C25 C29 SING N N 18 1VV C10 N11 SING N N 19 1VV C26 C27 SING N N 20 1VV C31 C29 SING N N 21 1VV C31 O33 SING N N 22 1VV C23 O24 DOUB N N 23 1VV C29 C30 SING N N 24 1VV C12 N11 SING N N 25 1VV C12 C19 SING N N 26 1VV N11 C14 SING N N 27 1VV C27 C28 SING N N 28 1VV C19 C15 DOUB Y N 29 1VV C19 C13 SING Y N 30 1VV C30 C28 SING N N 31 1VV C14 O20 DOUB N N 32 1VV C14 C13 SING N N 33 1VV C15 C16 SING Y N 34 1VV C13 C18 DOUB Y N 35 1VV C16 C17 DOUB Y N 36 1VV C18 C17 SING Y N 37 1VV C16 H1 SING N N 38 1VV C17 H2 SING N N 39 1VV C3 H3 SING N N 40 1VV C4 H4 SING N N 41 1VV C15 H5 SING N N 42 1VV C18 H6 SING N N 43 1VV C2 H7 SING N N 44 1VV C21 H8 SING N N 45 1VV C9 H9 SING N N 46 1VV C9 H10 SING N N 47 1VV C27 H11 SING N N 48 1VV C27 H12 SING N N 49 1VV C28 H13 SING N N 50 1VV C28 H14 SING N N 51 1VV C26 H15 SING N N 52 1VV C26 H16 SING N N 53 1VV C30 H17 SING N N 54 1VV C30 H18 SING N N 55 1VV C8 H19 SING N N 56 1VV C8 H20 SING N N 57 1VV C6 H21 SING N N 58 1VV C25 H22 SING N N 59 1VV C29 H23 SING N N 60 1VV C10 H24 SING N N 61 1VV C10 H25 SING N N 62 1VV O33 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 1VV SMILES ACDLabs 12.01 "O=C(O)C5CCCCC5C(=O)N2C(c1c(cccc1)CC2)CN4C(=O)c3ccccc3C4=O" 1VV InChI InChI 1.03 "InChI=1S/C26H26N2O5/c29-23(20-11-5-6-12-21(20)26(32)33)27-14-13-16-7-1-2-8-17(16)22(27)15-28-24(30)18-9-3-4-10-19(18)25(28)31/h1-4,7-10,20-22H,5-6,11-15H2,(H,32,33)/t20-,21+,22-/m1/s1" 1VV InChIKey InChI 1.03 LNENLABLFGGAFF-BHIFYINESA-N 1VV SMILES_CANONICAL CACTVS 3.385 "OC(=O)[C@H]1CCCC[C@H]1C(=O)N2CCc3ccccc3[C@H]2CN4C(=O)c5ccccc5C4=O" 1VV SMILES CACTVS 3.385 "OC(=O)[CH]1CCCC[CH]1C(=O)N2CCc3ccccc3[CH]2CN4C(=O)c5ccccc5C4=O" 1VV SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)CCN([C@@H]2CN3C(=O)c4ccccc4C3=O)C(=O)[C@@H]5CCCC[C@@H]5C(=O)O" 1VV SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)CCN(C2CN3C(=O)c4ccccc4C3=O)C(=O)C5CCCCC5C(=O)O" # 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 1VV "SYSTEMATIC NAME" ACDLabs 12.01 "(1S,2R)-2-{[(1S)-1-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]-3,4-dihydroisoquinolin-2(1H)-yl]carbonyl}cyclohexanecarboxylic acid" 1VV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(1S,2R)-2-[[(1S)-1-[[1,3-bis(oxidanylidene)isoindol-2-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]carbonyl]cyclohexane-1-carboxylic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 1VV "Create component" 2013-06-24 RCSB 1VV "Initial release" 2014-02-19 RCSB #