data_5CV # _chem_comp.id 5CV _chem_comp.name "1-benzyl-N-(5-{5-[3-(dimethylamino)-2,2-dimethylpropoxy]-1H-indol-2-yl}-6-oxo-1,6-dihydropyridin-3-yl)-1H-pyrazole-4-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C31 H34 N6 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-09-07 _chem_comp.pdbx_modified_date 2015-10-09 _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 538.640 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5CV _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 5DLS _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 5CV C4 C1 C 0 1 N N N 5.870 -4.046 18.087 2.531 2.857 -0.283 C4 5CV 1 5CV C5 C2 C 0 1 N N N 6.442 -2.975 18.753 2.472 4.213 -0.194 C5 5CV 2 5CV C8 C3 C 0 1 Y N N 2.435 -3.833 19.479 -1.129 1.991 -0.099 C8 5CV 3 5CV C10 C4 C 0 1 Y N N 1.662 -4.855 19.090 -2.108 2.053 -1.038 C10 5CV 4 5CV C15 C5 C 0 1 Y N N -1.926 -4.787 20.064 -5.204 -0.124 -0.475 C15 5CV 5 5CV C22 C6 C 0 1 N N N -6.337 -8.054 18.184 -10.706 -1.340 1.261 C22 5CV 6 5CV C26 C7 C 0 1 Y N N 8.433 -5.600 15.767 5.494 0.691 0.421 C26 5CV 7 5CV C23 C8 C 0 1 N N N -4.370 -9.259 17.338 -9.623 -3.320 2.138 C23 5CV 8 5CV C18 C9 C 0 1 N N N -3.049 -6.738 19.593 -7.184 -1.423 -0.249 C18 5CV 9 5CV C16 C10 C 0 1 Y N N -0.786 -5.345 19.477 -4.410 0.786 -1.143 C16 5CV 10 5CV C2 C11 C 0 1 N N N 3.792 -3.596 19.232 0.134 2.755 -0.133 C2 5CV 11 5CV O7 O1 O 0 1 N N N 3.762 -1.791 20.700 -0.938 4.766 0.064 O7 5CV 12 5CV C12 C12 C 0 1 Y N N 0.424 -3.405 20.180 -2.740 0.581 0.609 C12 5CV 13 5CV C11 C13 C 0 1 Y N N 0.405 -4.629 19.533 -3.170 1.146 -0.607 C11 5CV 14 5CV N21 N1 N 0 1 N N N -4.885 -8.302 18.338 -9.524 -2.209 1.183 N21 5CV 15 5CV C20 C14 C 0 1 N N N -4.503 -8.695 19.710 -9.326 -2.707 -0.185 C20 5CV 16 5CV C19 C15 C 0 1 N N N -4.017 -7.474 20.498 -8.499 -1.695 -0.981 C19 5CV 17 5CV C39 C16 C 0 1 N N N -3.203 -7.898 21.741 -9.285 -0.390 -1.120 C39 5CV 18 5CV C40 C17 C 0 1 N N N -5.217 -6.566 20.886 -8.201 -2.262 -2.371 C40 5CV 19 5CV O17 O2 O 0 1 N N N -3.147 -5.380 20.042 -6.411 -0.478 -0.992 O17 5CV 20 5CV C14 C18 C 0 1 Y N N -1.891 -3.561 20.695 -4.775 -0.680 0.728 C14 5CV 21 5CV C13 C19 C 0 1 Y N N -0.707 -2.863 20.771 -3.555 -0.333 1.266 C13 5CV 22 5CV N9 N2 N 0 1 Y N N 1.652 -2.943 20.123 -1.497 1.112 0.893 N9 5CV 23 5CV C3 C20 C 0 1 N N N 4.532 -4.360 18.351 1.351 2.099 -0.254 C3 5CV 24 5CV C1 C21 C 0 1 N N N 4.384 -2.507 19.882 0.121 4.170 -0.044 C1 5CV 25 5CV N6 N3 N 0 1 N N N 5.695 -2.172 19.619 1.280 4.856 -0.077 N6 5CV 26 5CV N24 N4 N 0 1 N N N 6.591 -4.810 17.234 3.774 2.216 -0.410 N24 5CV 27 5CV C25 C22 C 0 1 N N N 7.759 -4.497 16.578 4.146 1.284 0.490 C25 5CV 28 5CV O27 O3 O 0 1 N N N 8.350 -3.408 16.694 3.371 0.933 1.358 O27 5CV 29 5CV C28 C23 C 0 1 Y N N 7.730 -6.676 15.348 6.011 -0.268 1.270 C28 5CV 30 5CV C31 C24 C 0 1 Y N N 9.746 -5.726 15.412 6.496 0.992 -0.528 C31 5CV 31 5CV N30 N5 N 0 1 Y N N 9.872 -6.910 14.713 7.543 0.262 -0.256 N30 5CV 32 5CV N29 N6 N 0 1 Y N N 8.551 -7.520 14.715 7.263 -0.531 0.862 N29 5CV 33 5CV C32 C25 C 0 1 N N N 8.047 -8.776 14.145 8.182 -1.489 1.483 C32 5CV 34 5CV C33 C26 C 0 1 Y N N 8.635 -9.941 14.934 8.660 -2.472 0.445 C33 5CV 35 5CV C34 C27 C 0 1 Y N N 8.159 -10.199 16.241 9.802 -2.203 -0.286 C34 5CV 36 5CV C35 C28 C 0 1 Y N N 8.693 -11.255 17.004 10.241 -3.104 -1.238 C35 5CV 37 5CV C36 C29 C 0 1 Y N N 9.706 -12.042 16.439 9.538 -4.274 -1.459 C36 5CV 38 5CV C37 C30 C 0 1 Y N N 10.182 -11.798 15.133 8.396 -4.542 -0.727 C37 5CV 39 5CV C38 C31 C 0 1 Y N N 9.649 -10.743 14.376 7.960 -3.644 0.229 C38 5CV 40 5CV H1 H1 H 0 1 N N N 7.488 -2.756 18.600 3.386 4.788 -0.218 H1 5CV 41 5CV H2 H2 H 0 1 N N N 1.987 -5.713 18.520 -2.102 2.657 -1.933 H2 5CV 42 5CV H3 H3 H 0 1 N N N -6.670 -7.337 18.949 -10.774 -0.908 2.260 H3 5CV 43 5CV H4 H4 H 0 1 N N N -6.534 -7.641 17.184 -10.618 -0.541 0.525 H4 5CV 44 5CV H5 H5 H 0 1 N N N -6.885 -9.000 18.304 -11.602 -1.926 1.056 H5 5CV 45 5CV H6 H6 H 0 1 N N N -3.291 -9.409 17.494 -10.458 -3.964 1.861 H6 5CV 46 5CV H7 H7 H 0 1 N N N -4.893 -10.220 17.447 -8.698 -3.897 2.123 H7 5CV 47 5CV H8 H8 H 0 1 N N N -4.542 -8.861 16.327 -9.788 -2.924 3.141 H8 5CV 48 5CV H9 H9 H 0 1 N N N -3.350 -6.827 18.539 -7.396 -1.019 0.742 H9 5CV 49 5CV H10 H10 H 0 1 N N N -2.025 -7.121 19.716 -6.623 -2.353 -0.149 H10 5CV 50 5CV H11 H11 H 0 1 N N N -0.829 -6.309 18.992 -4.744 1.217 -2.076 H11 5CV 51 5CV H13 H13 H 0 1 N N N -5.375 -9.131 20.219 -8.800 -3.661 -0.152 H13 5CV 52 5CV H14 H14 H 0 1 N N N -3.696 -9.441 19.662 -10.295 -2.843 -0.666 H14 5CV 53 5CV H15 H15 H 0 1 N N N -3.856 -8.441 22.440 -8.790 0.257 -1.845 H15 5CV 54 5CV H16 H16 H 0 1 N N N -2.374 -8.552 21.431 -10.297 -0.610 -1.461 H16 5CV 55 5CV H17 H17 H 0 1 N N N -2.798 -7.003 22.237 -9.328 0.113 -0.154 H17 5CV 56 5CV H18 H18 H 0 1 N N N -5.902 -7.123 21.541 -7.641 -3.192 -2.272 H18 5CV 57 5CV H19 H19 H 0 1 N N N -4.847 -5.676 21.415 -9.138 -2.456 -2.893 H19 5CV 58 5CV H20 H20 H 0 1 N N N -5.751 -6.256 19.976 -7.611 -1.541 -2.938 H20 5CV 59 5CV H21 H21 H 0 1 N N N -2.791 -3.150 21.128 -5.404 -1.391 1.243 H21 5CV 60 5CV H22 H22 H 0 1 N N N -0.660 -1.912 21.281 -3.232 -0.771 2.198 H22 5CV 61 5CV H23 H23 H 0 1 N N N 1.959 -2.068 20.498 -0.964 0.897 1.675 H23 5CV 62 5CV H24 H24 H 0 1 N N N 4.074 -5.207 17.862 1.389 1.022 -0.324 H24 5CV 63 5CV H25 H25 H 0 1 N N N 6.106 -1.365 20.042 1.263 5.824 -0.015 H25 5CV 64 5CV H26 H26 H 0 1 N N N 6.226 -5.724 17.057 4.364 2.443 -1.145 H26 5CV 65 5CV H27 H27 H 0 1 N N N 6.672 -6.830 15.501 5.503 -0.722 2.108 H27 5CV 66 5CV H28 H28 H 0 1 N N N 10.539 -5.028 15.637 6.410 1.701 -1.338 H28 5CV 67 5CV H29 H29 H 0 1 N N N 6.949 -8.799 14.213 9.036 -0.956 1.899 H29 5CV 68 5CV H30 H30 H 0 1 N N N 8.351 -8.852 13.091 7.665 -2.025 2.279 H30 5CV 69 5CV H31 H31 H 0 1 N N N 7.378 -9.580 16.658 10.351 -1.289 -0.114 H31 5CV 70 5CV H32 H32 H 0 1 N N N 8.330 -11.454 18.002 11.133 -2.894 -1.810 H32 5CV 71 5CV H33 H33 H 0 1 N N N 10.131 -12.851 17.015 9.880 -4.978 -2.203 H33 5CV 72 5CV H34 H34 H 0 1 N N N 10.957 -12.424 14.716 7.846 -5.456 -0.900 H34 5CV 73 5CV H35 H35 H 0 1 N N N 10.012 -10.549 13.378 7.071 -3.856 0.803 H35 5CV 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 5CV C32 N29 SING N N 1 5CV C32 C33 SING N N 2 5CV C38 C33 DOUB Y N 3 5CV C38 C37 SING Y N 4 5CV N30 N29 SING Y N 5 5CV N30 C31 DOUB Y N 6 5CV N29 C28 SING Y N 7 5CV C33 C34 SING Y N 8 5CV C37 C36 DOUB Y N 9 5CV C28 C26 DOUB Y N 10 5CV C31 C26 SING Y N 11 5CV C26 C25 SING N N 12 5CV C34 C35 DOUB Y N 13 5CV C36 C35 SING Y N 14 5CV C25 O27 DOUB N N 15 5CV C25 N24 SING N N 16 5CV N24 C4 SING N N 17 5CV C23 N21 SING N N 18 5CV C4 C3 SING N N 19 5CV C4 C5 DOUB N N 20 5CV C22 N21 SING N N 21 5CV N21 C20 SING N N 22 5CV C3 C2 DOUB N N 23 5CV C5 N6 SING N N 24 5CV C10 C8 DOUB Y N 25 5CV C10 C11 SING Y N 26 5CV C2 C8 SING N N 27 5CV C2 C1 SING N N 28 5CV C16 C11 DOUB Y N 29 5CV C16 C15 SING Y N 30 5CV C8 N9 SING Y N 31 5CV C11 C12 SING Y N 32 5CV C18 O17 SING N N 33 5CV C18 C19 SING N N 34 5CV N6 C1 SING N N 35 5CV C20 C19 SING N N 36 5CV C1 O7 DOUB N N 37 5CV O17 C15 SING N N 38 5CV C15 C14 DOUB Y N 39 5CV N9 C12 SING Y N 40 5CV C12 C13 DOUB Y N 41 5CV C19 C40 SING N N 42 5CV C19 C39 SING N N 43 5CV C14 C13 SING Y N 44 5CV C5 H1 SING N N 45 5CV C10 H2 SING N N 46 5CV C22 H3 SING N N 47 5CV C22 H4 SING N N 48 5CV C22 H5 SING N N 49 5CV C23 H6 SING N N 50 5CV C23 H7 SING N N 51 5CV C23 H8 SING N N 52 5CV C18 H9 SING N N 53 5CV C18 H10 SING N N 54 5CV C16 H11 SING N N 55 5CV C20 H13 SING N N 56 5CV C20 H14 SING N N 57 5CV C39 H15 SING N N 58 5CV C39 H16 SING N N 59 5CV C39 H17 SING N N 60 5CV C40 H18 SING N N 61 5CV C40 H19 SING N N 62 5CV C40 H20 SING N N 63 5CV C14 H21 SING N N 64 5CV C13 H22 SING N N 65 5CV N9 H23 SING N N 66 5CV C3 H24 SING N N 67 5CV N6 H25 SING N N 68 5CV N24 H26 SING N N 69 5CV C28 H27 SING N N 70 5CV C31 H28 SING N N 71 5CV C32 H29 SING N N 72 5CV C32 H30 SING N N 73 5CV C34 H31 SING N N 74 5CV C35 H32 SING N N 75 5CV C36 H33 SING N N 76 5CV C37 H34 SING N N 77 5CV C38 H35 SING N N 78 # 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 5CV SMILES ACDLabs 12.01 "C=3(C=C(c1nc2ccc(cc2c1)OCC(CN(C)C)(C)C)C(=O)NC=3)NC(c4cn(nc4)Cc5ccccc5)=O" 5CV InChI InChI 1.03 "InChI=1S/C31H34N6O3/c1-31(2,19-36(3)4)20-40-25-10-11-27-22(12-25)13-28(35-27)26-14-24(16-32-30(26)39)34-29(38)23-15-33-37(18-23)17-21-8-6-5-7-9-21/h5-16,18,35H,17,19-20H2,1-4H3,(H,32,39)(H,34,38)" 5CV InChIKey InChI 1.03 REQMZUHAMVOEON-UHFFFAOYSA-N 5CV SMILES_CANONICAL CACTVS 3.385 "CN(C)CC(C)(C)COc1ccc2[nH]c(cc2c1)C3=CC(=CNC3=O)NC(=O)c4cnn(Cc5ccccc5)c4" 5CV SMILES CACTVS 3.385 "CN(C)CC(C)(C)COc1ccc2[nH]c(cc2c1)C3=CC(=CNC3=O)NC(=O)c4cnn(Cc5ccccc5)c4" 5CV SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC(C)(CN(C)C)COc1ccc2c(c1)cc([nH]2)C3=CC(=CNC3=O)NC(=O)c4cnn(c4)Cc5ccccc5" 5CV SMILES "OpenEye OEToolkits" 1.9.2 "CC(C)(CN(C)C)COc1ccc2c(c1)cc([nH]2)C3=CC(=CNC3=O)NC(=O)c4cnn(c4)Cc5ccccc5" # 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 5CV "SYSTEMATIC NAME" ACDLabs 12.01 "1-benzyl-N-(5-{5-[3-(dimethylamino)-2,2-dimethylpropoxy]-1H-indol-2-yl}-6-oxo-1,6-dihydropyridin-3-yl)-1H-pyrazole-4-carboxamide" 5CV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N-[5-[5-[3-(dimethylamino)-2,2-dimethyl-propoxy]-1H-indol-2-yl]-6-oxidanylidene-1H-pyridin-3-yl]-1-(phenylmethyl)pyrazole-4-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5CV "Create component" 2015-09-07 RCSB 5CV "Initial release" 2015-10-14 RCSB #