data_7OG # _chem_comp.id 7OG _chem_comp.name "[(3S)-3-(5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl](naphthalen-2-yl)methanone" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H21 N5 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-11-25 _chem_comp.pdbx_modified_date 2017-02-17 _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 371.435 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7OG _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 5TZA _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 7OG C5 C1 C 0 1 Y N N 8.544 5.897 8.799 -3.604 1.531 -0.561 C5 7OG 1 7OG C8 C2 C 0 1 Y N N 10.374 6.831 9.252 -3.618 0.626 -2.534 C8 7OG 2 7OG C10 C3 C 0 1 N N S 9.885 5.649 5.342 -1.468 -1.263 0.739 C10 7OG 3 7OG N12 N1 N 0 1 N N N 10.849 7.167 3.765 0.416 -2.456 -0.252 N12 7OG 4 7OG C13 C4 C 0 1 N N N 9.869 7.074 4.814 -0.292 -1.168 -0.238 C13 7OG 5 7OG C15 C5 C 0 1 N N N 10.689 4.777 3.149 -1.527 -3.748 0.466 C15 7OG 6 7OG C20 C6 C 0 1 Y N N 12.635 9.687 6.954 3.015 0.982 -0.609 C20 7OG 7 7OG C21 C7 C 0 1 Y N N 12.500 11.018 6.625 4.013 1.069 0.395 C21 7OG 8 7OG C22 C8 C 0 1 Y N N 12.139 11.388 5.348 4.245 -0.029 1.244 C22 7OG 9 7OG C24 C9 C 0 1 N N N 5.533 4.249 7.578 -3.405 2.820 2.888 C24 7OG 10 7OG C26 C10 C 0 1 Y N N 13.213 10.296 9.194 3.528 3.214 -1.298 C26 7OG 11 7OG C28 C11 C 0 1 Y N N 12.721 11.980 7.590 4.756 2.254 0.524 C28 7OG 12 7OG C27 C12 C 0 1 Y N N 13.079 11.627 8.871 4.509 3.300 -0.312 C27 7OG 13 7OG C25 C13 C 0 1 Y N N 12.989 9.336 8.235 2.788 2.083 -1.454 C25 7OG 14 7OG C23 C14 C 0 1 Y N N 11.916 10.443 4.376 3.515 -1.165 1.100 C23 7OG 15 7OG C19 C15 C 0 1 Y N N 12.406 8.726 5.991 2.274 -0.202 -0.746 C19 7OG 16 7OG C18 C16 C 0 1 Y N N 12.049 9.115 4.720 2.523 -1.263 0.109 C18 7OG 17 7OG C2 C17 C 0 1 Y N N 7.680 4.930 6.385 -2.451 0.778 1.770 C2 7OG 18 7OG C1 C18 C 0 1 Y N N 8.898 5.493 6.465 -2.285 0.002 0.668 C1 7OG 19 7OG C3 C19 C 0 1 Y N N 6.897 4.876 7.634 -3.212 1.949 1.673 C3 7OG 20 7OG C16 C20 C 0 1 N N N 11.812 8.147 3.636 1.743 -2.512 -0.027 C16 7OG 21 7OG C14 C21 C 0 1 N N N 9.664 4.626 4.239 -2.346 -2.459 0.363 C14 7OG 22 7OG C11 C22 C 0 1 N N N 10.725 6.217 2.679 -0.351 -3.681 -0.515 C11 7OG 23 7OG N7 N2 N 0 1 Y N N 9.193 6.438 9.812 -4.043 1.651 -1.809 N7 7OG 24 7OG N9 N3 N 0 1 Y N N 10.490 6.565 7.950 -2.892 -0.171 -1.787 N9 7OG 25 7OG N4 N4 N 0 1 Y N N 7.318 5.338 8.769 -3.759 2.292 0.529 N4 7OG 26 7OG N6 N5 N 0 1 Y N N 9.313 5.974 7.675 -2.865 0.383 -0.501 N6 7OG 27 7OG O17 O1 O 0 1 N N N 12.541 8.274 2.658 2.300 -3.589 0.065 O17 7OG 28 7OG H1 H1 H 0 1 N N N 11.153 7.319 9.818 -3.830 0.475 -3.582 H1 7OG 29 7OG H2 H2 H 0 1 N N N 10.887 5.467 5.758 -1.089 -1.395 1.753 H2 7OG 30 7OG H3 H3 H 0 1 N N N 10.120 7.775 5.623 -0.665 -0.946 -1.238 H3 7OG 31 7OG H4 H4 H 0 1 N N N 8.872 7.314 4.417 0.388 -0.380 0.084 H4 7OG 32 7OG H5 H5 H 0 1 N N N 10.424 4.123 2.305 -1.147 -3.856 1.482 H5 7OG 33 7OG H6 H6 H 0 1 N N N 11.679 4.494 3.536 -2.158 -4.601 0.221 H6 7OG 34 7OG H7 H7 H 0 1 N N N 12.030 12.435 5.108 5.004 0.032 2.009 H7 7OG 35 7OG H8 H8 H 0 1 N N N 5.073 4.282 8.576 -2.606 3.560 2.936 H8 7OG 36 7OG H9 H9 H 0 1 N N N 4.904 4.803 6.866 -4.367 3.329 2.821 H9 7OG 37 7OG H10 H10 H 0 1 N N N 5.624 3.203 7.250 -3.383 2.202 3.785 H10 7OG 38 7OG H11 H11 H 0 1 N N N 13.493 10.007 10.196 3.353 4.058 -1.949 H11 7OG 39 7OG H12 H12 H 0 1 N N N 12.611 13.024 7.336 5.519 2.336 1.284 H12 7OG 40 7OG H13 H13 H 0 1 N N N 13.253 12.388 9.617 5.082 4.209 -0.209 H13 7OG 41 7OG H14 H14 H 0 1 N N N 13.093 8.292 8.492 2.032 2.030 -2.223 H14 7OG 42 7OG H15 H15 H 0 1 N N N 11.644 10.732 3.372 3.697 -2.002 1.758 H15 7OG 43 7OG H16 H16 H 0 1 N N N 12.506 7.678 6.232 1.514 -0.283 -1.508 H16 7OG 44 7OG H17 H17 H 0 1 N N N 7.295 4.538 5.455 -1.999 0.495 2.710 H17 7OG 45 7OG H18 H18 H 0 1 N N N 8.661 4.769 3.811 -3.196 -2.514 1.042 H18 7OG 46 7OG H19 H19 H 0 1 N N N 9.740 3.615 4.666 -2.705 -2.338 -0.660 H19 7OG 47 7OG H20 H20 H 0 1 N N N 11.584 6.343 2.004 -0.729 -3.664 -1.537 H20 7OG 48 7OG H21 H21 H 0 1 N N N 9.795 6.430 2.132 0.291 -4.551 -0.375 H21 7OG 49 # 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 7OG O17 C16 DOUB N N 1 7OG C11 C15 SING N N 2 7OG C11 N12 SING N N 3 7OG C15 C14 SING N N 4 7OG C16 N12 SING N N 5 7OG C16 C18 SING N N 6 7OG N12 C13 SING N N 7 7OG C14 C10 SING N N 8 7OG C23 C18 DOUB Y N 9 7OG C23 C22 SING Y N 10 7OG C18 C19 SING Y N 11 7OG C13 C10 SING N N 12 7OG C10 C1 SING N N 13 7OG C22 C21 DOUB Y N 14 7OG C19 C20 DOUB Y N 15 7OG C2 C1 DOUB Y N 16 7OG C2 C3 SING Y N 17 7OG C1 N6 SING Y N 18 7OG C21 C20 SING Y N 19 7OG C21 C28 SING Y N 20 7OG C20 C25 SING Y N 21 7OG C24 C3 SING N N 22 7OG C28 C27 DOUB Y N 23 7OG C3 N4 DOUB Y N 24 7OG N6 N9 SING Y N 25 7OG N6 C5 SING Y N 26 7OG N9 C8 DOUB Y N 27 7OG C25 C26 DOUB Y N 28 7OG N4 C5 SING Y N 29 7OG C5 N7 DOUB Y N 30 7OG C27 C26 SING Y N 31 7OG C8 N7 SING Y N 32 7OG C8 H1 SING N N 33 7OG C10 H2 SING N N 34 7OG C13 H3 SING N N 35 7OG C13 H4 SING N N 36 7OG C15 H5 SING N N 37 7OG C15 H6 SING N N 38 7OG C22 H7 SING N N 39 7OG C24 H8 SING N N 40 7OG C24 H9 SING N N 41 7OG C24 H10 SING N N 42 7OG C26 H11 SING N N 43 7OG C28 H12 SING N N 44 7OG C27 H13 SING N N 45 7OG C25 H14 SING N N 46 7OG C23 H15 SING N N 47 7OG C19 H16 SING N N 48 7OG C2 H17 SING N N 49 7OG C14 H18 SING N N 50 7OG C14 H19 SING N N 51 7OG C11 H20 SING N N 52 7OG C11 H21 SING N N 53 # 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 7OG SMILES ACDLabs 12.01 "c51ncnn1c(C4CN(C(c3ccc2c(cccc2)c3)=O)CCC4)cc(C)n5" 7OG InChI InChI 1.03 "InChI=1S/C22H21N5O/c1-15-11-20(27-22(25-15)23-14-24-27)19-7-4-10-26(13-19)21(28)18-9-8-16-5-2-3-6-17(16)12-18/h2-3,5-6,8-9,11-12,14,19H,4,7,10,13H2,1H3/t19-/m0/s1" 7OG InChIKey InChI 1.03 TXIOKRWXRUIBEA-IBGZPJMESA-N 7OG SMILES_CANONICAL CACTVS 3.385 "Cc1cc([C@H]2CCCN(C2)C(=O)c3ccc4ccccc4c3)n5ncnc5n1" 7OG SMILES CACTVS 3.385 "Cc1cc([CH]2CCCN(C2)C(=O)c3ccc4ccccc4c3)n5ncnc5n1" 7OG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cc(n2c(n1)ncn2)[C@H]3CCCN(C3)C(=O)c4ccc5ccccc5c4" 7OG SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cc(n2c(n1)ncn2)C3CCCN(C3)C(=O)c4ccc5ccccc5c4" # 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 7OG "SYSTEMATIC NAME" ACDLabs 12.01 "[(3S)-3-(5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl](naphthalen-2-yl)methanone" 7OG "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[(3~{S})-3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-naphthalen-2-yl-methanone" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7OG "Create component" 2016-11-25 RCSB 7OG "Initial release" 2017-02-22 RCSB #