data_NV5 # _chem_comp.id NV5 _chem_comp.name "2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-~{N}-(4-pyridin-2-yloxyphenyl)ethanamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H18 N6 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-12-16 _chem_comp.pdbx_modified_date 2020-05-08 _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 442.493 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NV5 _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 6TPR _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 NV5 C4 C1 C 0 1 Y N N 91.179 40.530 9.810 9.694 0.535 -0.444 C4 NV5 1 NV5 C5 C2 C 0 1 Y N N 90.307 40.235 8.759 9.102 1.783 -0.560 C5 NV5 2 NV5 C6 C3 C 0 1 Y N N 89.746 41.239 8.004 7.732 1.910 -0.486 C6 NV5 3 NV5 C7 C4 C 0 1 Y N N 90.066 42.560 8.309 6.941 0.780 -0.293 C7 NV5 4 NV5 C10 C5 C 0 1 N N N 90.713 48.669 6.571 0.482 0.512 0.168 C10 NV5 5 NV5 C13 C6 C 0 1 Y N N 93.942 47.788 9.582 -4.205 1.821 -0.083 C13 NV5 6 NV5 C15 C7 C 0 1 Y N N 96.017 47.906 8.404 -5.922 0.513 0.959 C15 NV5 7 NV5 C17 C8 C 0 1 Y N N 99.473 47.960 7.396 -9.385 -0.249 0.317 C17 NV5 8 NV5 C20 C9 C 0 1 Y N N 99.354 50.526 8.290 -8.176 -0.675 -2.087 C20 NV5 9 NV5 C21 C10 C 0 1 Y N N 95.396 48.543 7.350 -4.957 -0.307 1.526 C21 NV5 10 NV5 C22 C11 C 0 1 Y N N 94.038 48.813 7.419 -3.619 -0.068 1.285 C22 NV5 11 NV5 C1 C12 C 0 1 N N N 91.929 44.896 10.446 6.765 -2.864 0.173 C1 NV5 12 NV5 C3 C13 C 0 1 Y N N 91.511 41.828 10.131 8.923 -0.592 -0.252 C3 NV5 13 NV5 C9 C14 C 0 1 Y N N 89.366 46.364 7.186 3.051 -0.430 0.116 C9 NV5 14 NV5 C19 C15 C 0 1 Y N N 100.472 50.123 7.586 -9.541 -0.855 -1.982 C19 NV5 15 NV5 C2 C16 C 0 1 Y N N 90.945 42.845 9.369 7.539 -0.484 -0.175 C2 NV5 16 NV5 C11 C17 C 0 1 N N N 91.098 49.362 7.851 -0.993 0.229 0.301 C11 NV5 17 NV5 C16 C18 C 0 1 Y N N 98.400 48.474 8.104 -8.015 -0.098 0.141 C16 NV5 18 NV5 C14 C19 C 0 1 Y N N 95.298 47.520 9.514 -5.543 1.577 0.154 C14 NV5 19 NV5 C12 C20 C 0 1 Y N N 93.298 48.437 8.536 -3.239 0.997 0.479 C12 NV5 20 NV5 N1 N1 N 0 1 Y N N 91.098 44.216 9.466 6.539 -1.426 0.009 N1 NV5 21 NV5 C8 C21 C 0 1 Y N N 89.691 43.839 7.761 5.489 0.566 -0.170 C8 NV5 22 NV5 N2 N2 N 0 1 Y N N 88.894 44.166 6.749 4.431 1.364 -0.200 N2 NV5 23 NV5 N3 N3 N 0 1 Y N N 88.745 45.417 6.469 3.247 0.873 -0.060 N3 NV5 24 NV5 S1 S1 S 0 1 N N N 89.048 48.009 6.678 1.407 -1.038 0.300 S1 NV5 25 NV5 O1 O1 O 0 1 N N N 90.689 50.477 8.114 -1.380 -0.908 0.468 O1 NV5 26 NV5 N4 N4 N 0 1 N N N 91.905 48.655 8.660 -1.881 1.240 0.234 N4 NV5 27 NV5 O2 O2 O 0 1 N N N 97.383 47.596 8.361 -7.240 0.273 1.191 O2 NV5 28 NV5 C18 C22 C 0 1 Y N N 100.523 48.815 7.136 -10.163 -0.634 -0.761 C18 NV5 29 NV5 N5 N5 N 0 1 Y N N 98.315 49.704 8.556 -7.459 -0.313 -1.040 N5 NV5 30 NV5 N6 N6 N 0 1 Y N N 90.178 46.130 8.210 4.067 -1.281 0.154 N6 NV5 31 NV5 C23 C23 C 0 1 Y N N 90.338 44.826 8.491 5.307 -0.820 0.015 C23 NV5 32 NV5 H1 H1 H 0 1 N N N 91.603 39.720 10.385 10.769 0.444 -0.507 H1 NV5 33 NV5 H2 H2 H 0 1 N N N 90.070 39.205 8.536 9.717 2.658 -0.709 H2 NV5 34 NV5 H3 H3 H 0 1 N N N 89.072 41.008 7.192 7.272 2.883 -0.577 H3 NV5 35 NV5 H4 H4 H 0 1 N N N 91.416 47.844 6.382 0.678 0.971 -0.800 H4 NV5 36 NV5 H5 H5 H 0 1 N N N 90.762 49.390 5.742 0.795 1.190 0.962 H5 NV5 37 NV5 H6 H6 H 0 1 N N N 93.380 47.490 10.455 -3.909 2.649 -0.710 H6 NV5 38 NV5 H7 H7 H 0 1 N N N 99.487 46.933 7.062 -9.836 -0.073 1.282 H7 NV5 39 NV5 H8 H8 H 0 1 N N N 99.308 51.545 8.644 -7.688 -0.842 -3.035 H8 NV5 40 NV5 H9 H9 H 0 1 N N N 95.964 48.829 6.477 -5.253 -1.136 2.152 H9 NV5 41 NV5 H10 H10 H 0 1 N N N 93.550 49.319 6.599 -2.868 -0.706 1.726 H10 NV5 42 NV5 H11 H11 H 0 1 N N N 92.416 44.152 11.094 6.889 -3.094 1.231 H11 NV5 43 NV5 H12 H12 H 0 1 N N N 92.696 45.489 9.927 5.909 -3.413 -0.221 H12 NV5 44 NV5 H13 H13 H 0 1 N N N 91.303 45.562 11.059 7.664 -3.155 -0.370 H13 NV5 45 NV5 H14 H14 H 0 1 N N N 92.186 42.048 10.945 9.394 -1.560 -0.168 H14 NV5 46 NV5 H15 H15 H 0 1 N N N 101.283 50.809 7.392 -10.120 -1.151 -2.844 H15 NV5 47 NV5 H16 H16 H 0 1 N N N 95.791 47.010 10.328 -6.294 2.215 -0.287 H16 NV5 48 NV5 H17 H17 H 0 1 N N N 91.465 48.228 9.450 -1.581 2.137 0.016 H17 NV5 49 NV5 H18 H18 H 0 1 N N N 101.382 48.465 6.583 -11.231 -0.760 -0.654 H18 NV5 50 # # 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 NV5 N3 N2 DOUB Y N 1 NV5 N3 C9 SING Y N 2 NV5 C10 S1 SING N N 3 NV5 C10 C11 SING N N 4 NV5 S1 C9 SING N N 5 NV5 N2 C8 SING Y N 6 NV5 C18 C17 DOUB Y N 7 NV5 C18 C19 SING Y N 8 NV5 C9 N6 DOUB Y N 9 NV5 C21 C22 DOUB Y N 10 NV5 C21 C15 SING Y N 11 NV5 C17 C16 SING Y N 12 NV5 C22 C12 SING Y N 13 NV5 C19 C20 DOUB Y N 14 NV5 C8 C7 SING Y N 15 NV5 C8 C23 DOUB Y N 16 NV5 C11 O1 DOUB N N 17 NV5 C11 N4 SING N N 18 NV5 C6 C7 DOUB Y N 19 NV5 C6 C5 SING Y N 20 NV5 C16 O2 SING N N 21 NV5 C16 N5 DOUB Y N 22 NV5 N6 C23 SING Y N 23 NV5 C20 N5 SING Y N 24 NV5 C7 C2 SING Y N 25 NV5 O2 C15 SING N N 26 NV5 C15 C14 DOUB Y N 27 NV5 C23 N1 SING Y N 28 NV5 C12 N4 SING N N 29 NV5 C12 C13 DOUB Y N 30 NV5 C5 C4 DOUB Y N 31 NV5 C2 N1 SING Y N 32 NV5 C2 C3 DOUB Y N 33 NV5 N1 C1 SING N N 34 NV5 C14 C13 SING Y N 35 NV5 C4 C3 SING Y N 36 NV5 C4 H1 SING N N 37 NV5 C5 H2 SING N N 38 NV5 C6 H3 SING N N 39 NV5 C10 H4 SING N N 40 NV5 C10 H5 SING N N 41 NV5 C13 H6 SING N N 42 NV5 C17 H7 SING N N 43 NV5 C20 H8 SING N N 44 NV5 C21 H9 SING N N 45 NV5 C22 H10 SING N N 46 NV5 C1 H11 SING N N 47 NV5 C1 H12 SING N N 48 NV5 C1 H13 SING N N 49 NV5 C3 H14 SING N N 50 NV5 C19 H15 SING N N 51 NV5 C14 H16 SING N N 52 NV5 N4 H17 SING N N 53 NV5 C18 H18 SING N N 54 # # 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 NV5 InChI InChI 1.03 "InChI=1S/C23H18N6O2S/c1-29-18-7-3-2-6-17(18)21-22(29)26-23(28-27-21)32-14-19(30)25-15-9-11-16(12-10-15)31-20-8-4-5-13-24-20/h2-13H,14H2,1H3,(H,25,30)" NV5 InChIKey InChI 1.03 ZQQZWZKGMACADA-UHFFFAOYSA-N NV5 SMILES_CANONICAL CACTVS 3.385 "Cn1c2ccccc2c3nnc(SCC(=O)Nc4ccc(Oc5ccccn5)cc4)nc13" NV5 SMILES CACTVS 3.385 "Cn1c2ccccc2c3nnc(SCC(=O)Nc4ccc(Oc5ccccn5)cc4)nc13" NV5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cn1c2ccccc2c3c1nc(nn3)SCC(=O)Nc4ccc(cc4)Oc5ccccn5" NV5 SMILES "OpenEye OEToolkits" 2.0.7 "Cn1c2ccccc2c3c1nc(nn3)SCC(=O)Nc4ccc(cc4)Oc5ccccn5" # _pdbx_chem_comp_identifier.comp_id NV5 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-~{N}-(4-pyridin-2-yloxyphenyl)ethanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site NV5 "Create component" 2019-12-16 PDBE NV5 "Initial release" 2020-05-13 RCSB ##