data_CVL # _chem_comp.id CVL _chem_comp.name "5-[4-methoxy-3-[4-[4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenoxy]butoxy]phenyl]-4,4-dimethyl-2-propan-2-yl-pyrazol-3-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H32 N6 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-06-13 _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 492.570 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CVL _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 5L9H _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 CVL C1 C1 C 0 1 N N N 142.010 12.036 1.158 3.774 -5.779 0.001 C1 CVL 1 CVL O1 O1 O 0 1 N N N 141.119 12.646 0.224 2.915 -4.638 0.000 O1 CVL 2 CVL C2 C2 C 0 1 Y N N 140.580 11.881 -0.772 3.511 -3.416 0.001 C2 CVL 3 CVL C3 C3 C 0 1 Y N N 140.363 10.515 -0.712 4.895 -3.322 0.001 C3 CVL 4 CVL C4 C4 C 0 1 Y N N 139.786 9.848 -1.782 5.505 -2.086 0.001 C4 CVL 5 CVL C5 C5 C 0 1 Y N N 139.420 10.540 -2.936 4.729 -0.924 0.000 C5 CVL 6 CVL C6 C6 C 0 1 N N N 138.787 9.854 -4.066 5.380 0.399 -0.000 C6 CVL 7 CVL N1 N1 N 0 1 N N N 137.925 10.476 -4.798 4.786 1.549 -0.001 N1 CVL 8 CVL N2 N2 N 0 1 N N N 137.763 9.738 -5.940 5.679 2.617 -0.000 N2 CVL 9 CVL C7 C7 C 0 1 N N N 137.004 10.369 -7.064 5.283 4.027 -0.005 C7 CVL 10 CVL C8 C8 C 0 1 N N N 136.835 9.431 -8.249 4.450 4.318 -1.255 C8 CVL 11 CVL C9 C9 C 0 1 N N N 135.675 10.871 -6.527 4.451 4.327 1.243 C9 CVL 12 CVL C10 C10 C 0 1 N N N 138.322 8.496 -5.853 6.957 2.185 0.000 C10 CVL 13 CVL O2 O2 O 0 1 N N N 138.303 7.586 -6.650 7.963 2.864 0.001 O2 CVL 14 CVL C11 C11 C 0 1 N N N 138.995 8.419 -4.496 6.870 0.672 0.006 C11 CVL 15 CVL C12 C12 C 0 1 N N N 138.251 7.426 -3.590 7.521 0.090 -1.250 C12 CVL 16 CVL C13 C13 C 0 1 N N N 140.471 8.024 -4.643 7.523 0.100 1.266 C13 CVL 17 CVL C14 C14 C 0 1 Y N N 139.616 11.921 -2.993 3.335 -1.019 -0.001 C14 CVL 18 CVL C15 C15 C 0 1 Y N N 140.202 12.591 -1.929 2.731 -2.262 -0.006 C15 CVL 19 CVL O3 O3 O 0 1 N N N 140.431 13.942 -1.955 1.374 -2.358 -0.007 O3 CVL 20 CVL C16 C16 C 0 1 N N N 141.263 14.466 -3.005 0.637 -1.134 -0.002 C16 CVL 21 CVL C17 C17 C 0 1 N N N 140.824 15.887 -3.267 -0.862 -1.442 -0.004 C17 CVL 22 CVL C18 C18 C 0 1 N N N 140.616 16.285 -4.722 -1.651 -0.131 0.001 C18 CVL 23 CVL C19 C19 C 0 1 N N N 139.265 16.888 -5.007 -3.150 -0.438 -0.001 C19 CVL 24 CVL O4 O4 O 0 1 N N N 138.282 15.877 -4.730 -3.887 0.786 0.003 O4 CVL 25 CVL C20 C20 C 0 1 Y N N 136.997 16.038 -5.185 -5.242 0.689 0.002 C20 CVL 26 CVL C21 C21 C 0 1 Y N N 136.323 17.245 -5.102 -6.018 1.841 0.006 C21 CVL 27 CVL C22 C22 C 0 1 Y N N 135.023 17.341 -5.570 -7.394 1.747 0.006 C22 CVL 28 CVL C23 C23 C 0 1 Y N N 134.381 16.239 -6.130 -8.006 0.493 0.001 C23 CVL 29 CVL C24 C24 C 0 1 Y N N 133.007 16.340 -6.622 -9.481 0.388 0.000 C24 CVL 30 CVL N3 N3 N 0 1 Y N N 132.353 17.461 -6.896 -10.208 -0.757 -0.004 N3 CVL 31 CVL N4 N4 N 0 1 Y N N 131.111 17.089 -7.305 -11.551 -0.340 -0.003 N4 CVL 32 CVL N5 N5 N 0 1 Y N N 131.001 15.802 -7.285 -11.544 0.948 0.003 N5 CVL 33 CVL N6 N6 N 0 1 Y N N 132.180 15.317 -6.861 -10.337 1.389 0.009 N6 CVL 34 CVL C25 C25 C 0 1 Y N N 135.069 15.036 -6.208 -7.223 -0.662 -0.004 C25 CVL 35 CVL C26 C26 C 0 1 Y N N 136.369 14.936 -5.745 -5.848 -0.560 -0.008 C26 CVL 36 CVL H1 H1 H 0 1 N N N 142.349 12.787 1.887 3.172 -6.688 0.001 H1 CVL 37 CVL H2 H2 H 0 1 N N N 141.489 11.223 1.685 4.404 -5.761 -0.889 H2 CVL 38 CVL H3 H3 H 0 1 N N N 142.879 11.627 0.622 4.403 -5.760 0.891 H3 CVL 39 CVL H4 H4 H 0 1 N N N 140.645 9.965 0.174 5.496 -4.219 0.002 H4 CVL 40 CVL H5 H5 H 0 1 N N N 139.619 8.783 -1.721 6.583 -2.015 0.002 H5 CVL 41 CVL H8 H8 H 0 1 N N N 137.575 11.243 -7.410 6.174 4.655 -0.008 H8 CVL 42 CVL H9 H9 H 0 1 N N N 137.824 9.098 -8.598 5.042 4.104 -2.145 H9 CVL 43 CVL H10 H10 H 0 1 N N N 136.241 8.557 -7.943 3.559 3.690 -1.252 H10 CVL 44 CVL H11 H11 H 0 1 N N N 136.318 9.959 -9.064 4.154 5.367 -1.259 H11 CVL 45 CVL H12 H12 H 0 1 N N N 135.854 11.543 -5.674 5.045 4.120 2.134 H12 CVL 46 CVL H13 H13 H 0 1 N N N 135.143 11.418 -7.319 4.156 5.377 1.240 H13 CVL 47 CVL H14 H14 H 0 1 N N N 135.066 10.016 -6.199 3.560 3.699 1.246 H14 CVL 48 CVL H15 H15 H 0 1 N N N 138.748 7.379 -2.610 8.576 0.361 -1.271 H15 CVL 49 CVL H16 H16 H 0 1 N N N 137.211 7.759 -3.458 7.425 -0.996 -1.240 H16 CVL 50 CVL H17 H17 H 0 1 N N N 138.261 6.429 -4.054 7.025 0.490 -2.135 H17 CVL 51 CVL H18 H18 H 0 1 N N N 140.939 7.974 -3.649 7.028 0.507 2.148 H18 CVL 52 CVL H19 H19 H 0 1 N N N 140.540 7.040 -5.130 7.427 -0.986 1.264 H19 CVL 53 CVL H20 H20 H 0 1 N N N 140.992 8.774 -5.256 8.578 0.371 1.283 H20 CVL 54 CVL H21 H21 H 0 1 N N N 139.310 12.471 -3.871 2.732 -0.123 -0.001 H21 CVL 55 CVL H22 H22 H 0 1 N N N 141.142 13.862 -3.916 0.889 -0.561 0.890 H22 CVL 56 CVL H23 H23 H 0 1 N N N 142.317 14.451 -2.692 0.890 -0.554 -0.890 H23 CVL 57 CVL H24 H24 H 0 1 N N N 141.590 16.555 -2.846 -1.114 -2.015 -0.896 H24 CVL 58 CVL H25 H25 H 0 1 N N N 139.871 16.043 -2.740 -1.115 -2.021 0.884 H25 CVL 59 CVL H26 H26 H 0 1 N N N 140.732 15.387 -5.346 -1.399 0.442 0.893 H26 CVL 60 CVL H27 H27 H 0 1 N N N 141.387 17.021 -4.992 -1.398 0.449 -0.887 H27 CVL 61 CVL H28 H28 H 0 1 N N N 139.204 17.194 -6.062 -3.402 -1.012 -0.893 H28 CVL 62 CVL H29 H29 H 0 1 N N N 139.099 17.763 -4.361 -3.403 -1.018 0.887 H29 CVL 63 CVL H30 H30 H 0 1 N N N 136.810 18.109 -4.674 -5.544 2.811 0.010 H30 CVL 64 CVL H31 H31 H 0 1 N N N 134.500 18.283 -5.500 -7.997 2.643 0.010 H31 CVL 65 CVL H32 H32 H 0 1 N N N 132.704 18.394 -6.817 -9.874 -1.667 -0.009 H32 CVL 66 CVL H33 H33 H 0 1 N N N 134.585 14.170 -6.634 -7.693 -1.634 -0.007 H33 CVL 67 CVL H34 H34 H 0 1 N N N 136.896 13.996 -5.820 -5.241 -1.454 -0.012 H34 CVL 68 # 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 CVL C8 C7 SING N N 1 CVL N4 N5 DOUB Y N 2 CVL N4 N3 SING Y N 3 CVL N5 N6 SING Y N 4 CVL C7 C9 SING N N 5 CVL C7 N2 SING N N 6 CVL N3 C24 SING Y N 7 CVL N6 C24 DOUB Y N 8 CVL O2 C10 DOUB N N 9 CVL C24 C23 SING N N 10 CVL C25 C23 DOUB Y N 11 CVL C25 C26 SING Y N 12 CVL C23 C22 SING Y N 13 CVL N2 C10 SING N N 14 CVL N2 N1 SING N N 15 CVL C10 C11 SING N N 16 CVL C26 C20 DOUB Y N 17 CVL C22 C21 DOUB Y N 18 CVL C20 C21 SING Y N 19 CVL C20 O4 SING N N 20 CVL C19 O4 SING N N 21 CVL C19 C18 SING N N 22 CVL N1 C6 DOUB N N 23 CVL C18 C17 SING N N 24 CVL C13 C11 SING N N 25 CVL C11 C6 SING N N 26 CVL C11 C12 SING N N 27 CVL C6 C5 SING N N 28 CVL C17 C16 SING N N 29 CVL C16 O3 SING N N 30 CVL C14 C5 DOUB Y N 31 CVL C14 C15 SING Y N 32 CVL C5 C4 SING Y N 33 CVL O3 C15 SING N N 34 CVL C15 C2 DOUB Y N 35 CVL C4 C3 DOUB Y N 36 CVL C2 C3 SING Y N 37 CVL C2 O1 SING N N 38 CVL O1 C1 SING N N 39 CVL C1 H1 SING N N 40 CVL C1 H2 SING N N 41 CVL C1 H3 SING N N 42 CVL C3 H4 SING N N 43 CVL C4 H5 SING N N 44 CVL C7 H8 SING N N 45 CVL C8 H9 SING N N 46 CVL C8 H10 SING N N 47 CVL C8 H11 SING N N 48 CVL C9 H12 SING N N 49 CVL C9 H13 SING N N 50 CVL C9 H14 SING N N 51 CVL C12 H15 SING N N 52 CVL C12 H16 SING N N 53 CVL C12 H17 SING N N 54 CVL C13 H18 SING N N 55 CVL C13 H19 SING N N 56 CVL C13 H20 SING N N 57 CVL C14 H21 SING N N 58 CVL C16 H22 SING N N 59 CVL C16 H23 SING N N 60 CVL C17 H24 SING N N 61 CVL C17 H25 SING N N 62 CVL C18 H26 SING N N 63 CVL C18 H27 SING N N 64 CVL C19 H28 SING N N 65 CVL C19 H29 SING N N 66 CVL C21 H30 SING N N 67 CVL C22 H31 SING N N 68 CVL N3 H32 SING N N 69 CVL C25 H33 SING N N 70 CVL C26 H34 SING N N 71 # 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 CVL InChI InChI 1.03 "InChI=1S/C26H32N6O4/c1-17(2)32-25(33)26(3,4)23(29-32)19-10-13-21(34-5)22(16-19)36-15-7-6-14-35-20-11-8-18(9-12-20)24-27-30-31-28-24/h8-13,16-17H,6-7,14-15H2,1-5H3,(H,27,28,30,31)" CVL InChIKey InChI 1.03 LSMMVMRAIOYJHV-UHFFFAOYSA-N CVL SMILES_CANONICAL CACTVS 3.385 "COc1ccc(cc1OCCCCOc2ccc(cc2)c3[nH]nnn3)C4=NN(C(C)C)C(=O)C4(C)C" CVL SMILES CACTVS 3.385 "COc1ccc(cc1OCCCCOc2ccc(cc2)c3[nH]nnn3)C4=NN(C(C)C)C(=O)C4(C)C" CVL SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "CC(C)N1C(=O)C(C(=N1)c2ccc(c(c2)OCCCCOc3ccc(cc3)c4[nH]nnn4)OC)(C)C" CVL SMILES "OpenEye OEToolkits" 2.0.5 "CC(C)N1C(=O)C(C(=N1)c2ccc(c(c2)OCCCCOc3ccc(cc3)c4[nH]nnn4)OC)(C)C" # 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 CVL "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "5-[4-methoxy-3-[4-[4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenoxy]butoxy]phenyl]-4,4-dimethyl-2-propan-2-yl-pyrazol-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 CVL "Create component" 2016-06-13 EBI CVL "Initial release" 2018-03-14 RCSB #