data_CVA # _chem_comp.id CVA _chem_comp.name "2-[(4-{5-[(4aR,8aS)-3-cycloheptyl-4-oxo-3,4,4a,5,8,8a-hexahydrophthalazin-1-yl]-2-methoxyphenyl}phenyl)formamido]-N-(2-hydroxyethyl)acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C33 H40 N4 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-06-09 _chem_comp.pdbx_modified_date 2018-03-09 _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 572.694 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CVA _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 5L8Y _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 CVA O4 O1 O 0 1 N N N 36.756 33.175 26.361 -6.264 -2.346 1.314 O4 CVA 1 CVA C26 C1 C 0 1 N N N 36.418 32.150 26.930 -5.485 -1.433 1.139 C26 CVA 2 CVA N3 N1 N 0 1 N N N 37.317 31.256 27.456 -4.345 -1.615 0.432 N3 CVA 3 CVA C19 C2 C 0 1 N N N 38.790 31.382 27.379 -4.075 -2.905 -0.208 C19 CVA 4 CVA C25 C3 C 0 1 N N N 39.421 31.450 28.822 -3.943 -2.700 -1.643 C25 CVA 5 CVA C24 C4 C 0 1 N N N 40.906 31.319 29.113 -3.722 -4.021 -2.408 C24 CVA 6 CVA C23 C5 C 0 1 N N N 41.784 31.039 27.940 -2.274 -4.410 -2.283 C23 CVA 7 CVA C22 C6 C 0 1 N N N 41.628 29.641 27.382 -2.022 -5.378 -1.111 C22 CVA 8 CVA C21 C7 C 0 1 N N N 40.219 29.218 27.033 -2.810 -4.999 0.157 C21 CVA 9 CVA C20 C8 C 0 1 N N N 39.348 30.302 26.413 -2.805 -3.517 0.417 C20 CVA 10 CVA N2 N2 N 0 1 N N N 36.984 30.119 28.179 -3.424 -0.566 0.316 N2 CVA 11 CVA C27 C9 C 0 1 N N R 34.956 31.785 27.130 -5.761 -0.062 1.695 C27 CVA 12 CVA C32 C10 C 0 1 N N S 34.750 31.115 28.517 -5.256 0.983 0.691 C32 CVA 13 CVA C31 C11 C 0 1 N N N 34.798 32.121 29.684 -6.007 0.794 -0.633 C31 CVA 14 CVA C30 C12 C 0 1 N N N 34.409 33.526 29.297 -7.479 0.657 -0.407 C30 CVA 15 CVA C29 C13 C 0 1 N N N 34.092 33.933 28.075 -8.019 0.366 0.733 C29 CVA 16 CVA C28 C14 C 0 1 N N N 34.006 32.979 26.937 -7.235 0.146 1.991 C28 CVA 17 CVA C18 C15 C 0 1 N N N 35.801 30.029 28.686 -3.796 0.672 0.426 C18 CVA 18 CVA C4 C16 C 0 1 Y N N 35.529 28.777 29.435 -2.812 1.762 0.288 C4 CVA 19 CVA C3 C17 C 0 1 Y N N 34.557 28.731 30.435 -3.222 3.094 0.408 C3 CVA 20 CVA C2 C18 C 0 1 Y N N 34.335 27.570 31.154 -2.305 4.115 0.281 C2 CVA 21 CVA C5 C19 C 0 1 Y N N 36.259 27.625 29.149 -1.472 1.466 0.044 C5 CVA 22 CVA C6 C20 C 0 1 Y N N 36.021 26.427 29.824 -0.549 2.498 -0.084 C6 CVA 23 CVA C1 C21 C 0 1 Y N N 35.066 26.417 30.849 -0.971 3.828 0.032 C1 CVA 24 CVA O O2 O 0 1 N N N 34.898 25.222 31.490 -0.072 4.838 -0.093 O CVA 25 CVA C C22 C 0 1 N N N 33.623 24.953 32.086 -0.572 6.171 0.036 C CVA 26 CVA C7 C23 C 0 1 Y N N 36.670 25.200 29.281 0.878 2.191 -0.343 C7 CVA 27 CVA C12 C24 C 0 1 Y N N 36.435 24.802 27.965 1.554 2.840 -1.377 C12 CVA 28 CVA C11 C25 C 0 1 Y N N 37.180 23.798 27.373 2.879 2.556 -1.619 C11 CVA 29 CVA C10 C26 C 0 1 Y N N 38.193 23.151 28.082 3.547 1.617 -0.828 C10 CVA 30 CVA C9 C27 C 0 1 Y N N 38.390 23.507 29.418 2.869 0.969 0.208 C9 CVA 31 CVA C8 C28 C 0 1 Y N N 37.640 24.511 30.002 1.546 1.258 0.451 C8 CVA 32 CVA C13 C29 C 0 1 N N N 39.169 22.205 27.440 4.968 1.311 -1.087 C13 CVA 33 CVA O1 O3 O 0 1 N N N 40.306 22.092 27.889 5.557 1.875 -1.988 O1 CVA 34 CVA N N3 N 0 1 N N N 38.766 21.523 26.360 5.612 0.406 -0.323 N CVA 35 CVA C14 C30 C 0 1 N N N 39.224 20.171 26.106 7.022 0.102 -0.580 C14 CVA 36 CVA C15 C31 C 0 1 N N N 38.477 19.110 26.898 7.500 -0.934 0.405 C15 CVA 37 CVA O2 O4 O 0 1 N N N 38.503 19.101 28.129 6.738 -1.375 1.239 O2 CVA 38 CVA N1 N4 N 0 1 N N N 37.803 18.214 26.174 8.774 -1.370 0.359 N1 CVA 39 CVA C16 C32 C 0 1 N N N 37.775 16.788 26.476 9.239 -2.377 1.316 C16 CVA 40 CVA C17 C33 C 0 1 N N N 36.521 16.119 25.976 10.711 -2.695 1.048 C17 CVA 41 CVA O3 O5 O 0 1 N N N 35.512 16.028 26.964 11.504 -1.534 1.306 O3 CVA 42 CVA H1 H1 H 0 1 N N N 39.005 32.353 26.910 -4.915 -3.574 -0.023 H1 CVA 43 CVA H2 H2 H 0 1 N N N 39.124 32.427 29.230 -4.849 -2.224 -2.016 H2 CVA 44 CVA H3 H3 H 0 1 N N N 41.036 30.498 29.833 -4.349 -4.802 -1.978 H3 CVA 45 CVA H4 H4 H 0 1 N N N 42.831 31.174 28.250 -1.955 -4.887 -3.210 H4 CVA 46 CVA H5 H5 H 0 1 N N N 41.541 31.759 27.145 -1.679 -3.509 -2.128 H5 CVA 47 CVA H6 H6 H 0 1 N N N 42.015 28.935 28.131 -2.312 -6.383 -1.418 H6 CVA 48 CVA H7 H7 H 0 1 N N N 42.235 29.574 26.467 -0.958 -5.376 -0.876 H7 CVA 49 CVA H8 H8 H 0 1 N N N 39.729 28.875 27.956 -3.842 -5.333 0.045 H8 CVA 50 CVA H9 H9 H 0 1 N N N 40.282 28.383 26.319 -2.366 -5.508 1.013 H9 CVA 51 CVA H10 H10 H 0 1 N N N 39.949 30.816 25.648 -1.921 -3.069 -0.037 H10 CVA 52 CVA H11 H11 H 0 1 N N N 38.490 29.808 25.934 -2.801 -3.334 1.492 H11 CVA 53 CVA H12 H12 H 0 1 N N N 34.696 31.035 26.368 -5.209 0.054 2.628 H12 CVA 54 CVA H13 H13 H 0 1 N N N 33.758 30.639 28.518 -5.377 1.993 1.083 H13 CVA 55 CVA H14 H14 H 0 1 N N N 34.109 31.775 30.468 -5.823 1.656 -1.274 H14 CVA 56 CVA H15 H15 H 0 1 N N N 35.824 32.143 30.081 -5.637 -0.104 -1.128 H15 CVA 57 CVA H16 H16 H 0 1 N N N 34.387 34.265 30.084 -8.136 0.811 -1.250 H16 CVA 58 CVA H17 H17 H 0 1 N N N 33.892 34.980 27.902 -9.094 0.277 0.780 H17 CVA 59 CVA H18 H18 H 0 1 N N N 34.276 33.504 26.009 -7.623 -0.734 2.505 H18 CVA 60 CVA H19 H19 H 0 1 N N N 32.974 32.606 26.860 -7.349 1.015 2.639 H19 CVA 61 CVA H20 H20 H 0 1 N N N 33.971 29.612 30.650 -4.260 3.323 0.602 H20 CVA 62 CVA H21 H21 H 0 1 N N N 33.601 27.554 31.946 -2.627 5.141 0.374 H21 CVA 63 CVA H22 H22 H 0 1 N N N 37.025 27.660 28.389 -1.151 0.438 -0.044 H22 CVA 64 CVA H23 H23 H 0 1 N N N 33.641 23.961 32.561 -1.325 6.352 -0.730 H23 CVA 65 CVA H24 H24 H 0 1 N N N 33.404 25.718 32.845 -1.019 6.297 1.022 H24 CVA 66 CVA H25 H25 H 0 1 N N N 32.844 24.974 31.310 0.248 6.879 -0.084 H25 CVA 67 CVA H26 H26 H 0 1 N N N 35.656 25.288 27.397 1.037 3.565 -1.989 H26 CVA 68 CVA H27 H27 H 0 1 N N N 36.976 23.512 26.352 3.402 3.057 -2.420 H27 CVA 69 CVA H28 H28 H 0 1 N N N 39.138 22.991 30.002 3.385 0.243 0.820 H28 CVA 70 CVA H29 H29 H 0 1 N N N 37.810 24.765 31.038 1.023 0.760 1.254 H29 CVA 71 CVA H30 H30 H 0 1 N N N 38.136 21.955 25.715 5.142 -0.044 0.396 H30 CVA 72 CVA H31 H31 H 0 1 N N N 39.097 19.957 25.034 7.132 -0.283 -1.594 H31 CVA 73 CVA H32 H32 H 0 1 N N N 40.291 20.112 26.367 7.615 1.010 -0.469 H32 CVA 74 CVA H33 H33 H 0 1 N N N 37.289 18.539 25.380 9.384 -1.018 -0.308 H33 CVA 75 CVA H34 H34 H 0 1 N N N 37.835 16.657 27.567 9.129 -1.992 2.330 H34 CVA 76 CVA H35 H35 H 0 1 N N N 38.644 16.309 26.001 8.646 -3.285 1.206 H35 CVA 77 CVA H36 H36 H 0 1 N N N 36.129 16.698 25.127 11.033 -3.506 1.701 H36 CVA 78 CVA H37 H37 H 0 1 N N N 36.776 15.103 25.640 10.835 -2.995 0.008 H37 CVA 79 CVA H38 H38 H 0 1 N N N 34.747 15.600 26.598 12.450 -1.662 1.157 H38 CVA 80 CVA H39 H39 H 0 1 N N N 38.934 30.649 29.397 -3.097 -2.039 -1.829 H39 CVA 81 CVA H40 H40 H 0 1 N N N 41.244 32.262 29.568 -3.978 -3.883 -3.458 H40 CVA 82 # 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 CVA C17 C16 SING N N 1 CVA C17 O3 SING N N 2 CVA C14 N SING N N 3 CVA C14 C15 SING N N 4 CVA N1 C16 SING N N 5 CVA N1 C15 SING N N 6 CVA N C13 SING N N 7 CVA O4 C26 DOUB N N 8 CVA C20 C21 SING N N 9 CVA C20 C19 SING N N 10 CVA C15 O2 DOUB N N 11 CVA C26 C27 SING N N 12 CVA C26 N3 SING N N 13 CVA C28 C27 SING N N 14 CVA C28 C29 SING N N 15 CVA C21 C22 SING N N 16 CVA C27 C32 SING N N 17 CVA C11 C12 DOUB Y N 18 CVA C11 C10 SING Y N 19 CVA C19 N3 SING N N 20 CVA C19 C25 SING N N 21 CVA C22 C23 SING N N 22 CVA C13 O1 DOUB N N 23 CVA C13 C10 SING N N 24 CVA N3 N2 SING N N 25 CVA C23 C24 SING N N 26 CVA C12 C7 SING Y N 27 CVA C29 C30 DOUB N N 28 CVA C10 C9 DOUB Y N 29 CVA N2 C18 DOUB N N 30 CVA C32 C18 SING N N 31 CVA C32 C31 SING N N 32 CVA C18 C4 SING N N 33 CVA C25 C24 SING N N 34 CVA C5 C4 DOUB Y N 35 CVA C5 C6 SING Y N 36 CVA C7 C6 SING N N 37 CVA C7 C8 DOUB Y N 38 CVA C30 C31 SING N N 39 CVA C9 C8 SING Y N 40 CVA C4 C3 SING Y N 41 CVA C6 C1 DOUB Y N 42 CVA C3 C2 DOUB Y N 43 CVA C1 C2 SING Y N 44 CVA C1 O SING N N 45 CVA O C SING N N 46 CVA C19 H1 SING N N 47 CVA C25 H2 SING N N 48 CVA C24 H3 SING N N 49 CVA C23 H4 SING N N 50 CVA C23 H5 SING N N 51 CVA C22 H6 SING N N 52 CVA C22 H7 SING N N 53 CVA C21 H8 SING N N 54 CVA C21 H9 SING N N 55 CVA C20 H10 SING N N 56 CVA C20 H11 SING N N 57 CVA C27 H12 SING N N 58 CVA C32 H13 SING N N 59 CVA C31 H14 SING N N 60 CVA C31 H15 SING N N 61 CVA C30 H16 SING N N 62 CVA C29 H17 SING N N 63 CVA C28 H18 SING N N 64 CVA C28 H19 SING N N 65 CVA C3 H20 SING N N 66 CVA C2 H21 SING N N 67 CVA C5 H22 SING N N 68 CVA C H23 SING N N 69 CVA C H24 SING N N 70 CVA C H25 SING N N 71 CVA C12 H26 SING N N 72 CVA C11 H27 SING N N 73 CVA C9 H28 SING N N 74 CVA C8 H29 SING N N 75 CVA N H30 SING N N 76 CVA C14 H31 SING N N 77 CVA C14 H32 SING N N 78 CVA N1 H33 SING N N 79 CVA C16 H34 SING N N 80 CVA C16 H35 SING N N 81 CVA C17 H36 SING N N 82 CVA C17 H37 SING N N 83 CVA O3 H38 SING N N 84 CVA C25 H39 SING N N 85 CVA C24 H40 SING N N 86 # 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 CVA InChI InChI 1.03 "InChI=1S/C33H40N4O5/c1-42-29-17-16-24(20-28(29)22-12-14-23(15-13-22)32(40)35-21-30(39)34-18-19-38)31-26-10-6-7-11-27(26)33(41)37(36-31)25-8-4-2-3-5-9-25/h6-7,12-17,20,25-27,38H,2-5,8-11,18-19,21H2,1H3,(H,34,39)(H,35,40)/t26-,27+/m0/s1" CVA InChIKey InChI 1.03 JLYZYBSDRODYRP-RRPNLBNLSA-N CVA SMILES_CANONICAL CACTVS 3.385 "COc1ccc(cc1c2ccc(cc2)C(=O)NCC(=O)NCCO)C3=NN(C4CCCCCC4)C(=O)[C@@H]5CC=CC[C@H]35" CVA SMILES CACTVS 3.385 "COc1ccc(cc1c2ccc(cc2)C(=O)NCC(=O)NCCO)C3=NN(C4CCCCCC4)C(=O)[CH]5CC=CC[CH]35" CVA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "COc1ccc(cc1c2ccc(cc2)C(=O)NCC(=O)NCCO)C3=NN(C(=O)[C@H]4[C@@H]3CC=CC4)C5CCCCCC5" CVA SMILES "OpenEye OEToolkits" 2.0.5 "COc1ccc(cc1c2ccc(cc2)C(=O)NCC(=O)NCCO)C3=NN(C(=O)C4C3CC=CC4)C5CCCCCC5" # 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 CVA "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "4-[5-[(4~{a}~{R},8~{a}~{S})-3-cycloheptyl-4-oxidanylidene-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-yl]-2-methoxy-phenyl]-~{N}-[2-(2-hydroxyethylamino)-2-oxidanylidene-ethyl]benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CVA "Create component" 2016-06-09 EBI CVA "Initial release" 2018-03-14 RCSB #