data_CD2 # _chem_comp.id CD2 _chem_comp.name "1-(2-aminoethyl)-3-[2-(quinolin-3-yl)pyridin-4-yl]-1H-pyrazole-5-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H17 N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-03-18 _chem_comp.pdbx_modified_date 2011-06-04 _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 359.381 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CD2 _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 3R30 _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 CD2 C1 C1 C 0 1 Y N N 5.939 18.881 52.548 -7.415 -1.571 0.169 C1 CD2 1 CD2 C2 C2 C 0 1 Y N N 4.962 18.247 51.772 -7.591 -0.209 -0.064 C2 CD2 2 CD2 C3 C3 C 0 1 Y N N 5.022 18.323 50.385 -6.519 0.625 -0.172 C3 CD2 3 CD2 C4 C4 C 0 1 Y N N 6.978 19.593 51.944 -6.171 -2.107 0.301 C4 CD2 4 CD2 C5 C5 C 0 1 Y N N 7.039 19.660 50.559 -5.039 -1.280 0.197 C5 CD2 5 CD2 C6 C6 C 0 1 Y N N 6.068 19.030 49.786 -5.220 0.105 -0.046 C6 CD2 6 CD2 C7 C7 C 0 1 Y N N 6.139 19.107 48.401 -4.090 0.935 -0.151 C7 CD2 7 CD2 C8 C8 C 0 1 Y N N 7.178 19.805 47.816 -2.839 0.351 -0.016 C8 CD2 8 CD2 C9 C9 C 0 1 Y N N 8.109 20.423 48.643 -2.742 -1.030 0.219 C9 CD2 9 CD2 N10 N10 N 0 1 Y N N 8.030 20.340 49.973 -3.807 -1.784 0.324 N10 CD2 10 CD2 C11 C11 C 0 1 Y N N 7.296 19.912 46.336 -1.613 1.179 -0.119 C11 CD2 11 CD2 N12 N12 N 0 1 Y N N 7.812 21.048 45.824 -1.718 2.484 -0.342 N12 CD2 12 CD2 C13 C13 C 0 1 Y N N 7.956 21.214 44.509 -0.658 3.260 -0.440 C13 CD2 13 CD2 C14 C14 C 0 1 Y N N 7.570 20.222 43.626 0.617 2.744 -0.316 C14 CD2 14 CD2 C15 C15 C 0 1 Y N N 7.042 19.042 44.108 0.779 1.375 -0.081 C15 CD2 15 CD2 C16 C16 C 0 1 Y N N 6.904 18.884 45.482 -0.365 0.582 0.024 C16 CD2 16 CD2 C17 C17 C 0 1 Y N N 6.612 18.000 43.144 2.132 0.782 0.059 C17 CD2 17 CD2 C18 C18 C 0 1 Y N N 6.917 17.988 41.803 3.350 1.486 0.083 C18 CD2 18 CD2 N19 N19 N 0 1 Y N N 5.828 16.941 43.392 2.410 -0.499 0.189 N19 CD2 19 CD2 N20 N20 N 0 1 Y N N 5.666 16.268 42.180 3.678 -0.682 0.288 N20 CD2 20 CD2 C21 C21 C 0 1 Y N N 6.333 16.891 41.215 4.327 0.519 0.228 C21 CD2 21 CD2 C22 C22 C 0 1 N N N 6.461 16.554 39.761 5.779 0.740 0.308 C22 CD2 22 CD2 C23 C23 C 0 1 N N N 3.653 15.094 43.135 4.651 -2.564 -0.934 C23 CD2 23 CD2 C24 C24 C 0 1 N N N 4.854 15.033 42.184 4.330 -1.985 0.445 C24 CD2 24 CD2 O25 O25 O 0 1 N N N 6.442 15.364 39.348 6.613 -0.309 0.451 O25 CD2 25 CD2 N26 N26 N 0 1 N N N 2.773 16.177 42.756 5.304 -3.870 -0.777 N26 CD2 26 CD2 O27 O27 O 0 1 N N N 6.599 17.517 38.969 6.226 1.869 0.245 O27 CD2 27 CD2 H1 H1 H 0 1 N N N 5.889 18.819 53.625 -8.281 -2.212 0.250 H1 CD2 28 CD2 H2 H2 H 0 1 N N N 4.163 17.700 52.250 -8.589 0.191 -0.161 H2 CD2 29 CD2 H3 H3 H 0 1 N N N 4.269 17.842 49.778 -6.667 1.679 -0.353 H3 CD2 30 CD2 H4 H4 H 0 1 N N N 7.725 20.086 52.548 -6.053 -3.164 0.486 H4 CD2 31 CD2 H7 H7 H 0 1 N N N 5.390 18.627 47.788 -4.192 1.995 -0.332 H7 CD2 32 CD2 H9 H9 H 0 1 N N N 8.917 20.985 48.198 -1.766 -1.480 0.323 H9 CD2 33 CD2 H13 H13 H 0 1 N N N 8.378 22.133 44.129 -0.788 4.317 -0.622 H13 CD2 34 CD2 H14 H14 H 0 1 N N N 7.682 20.371 42.562 1.478 3.390 -0.399 H14 CD2 35 CD2 H16 H16 H 0 1 N N N 6.495 17.969 45.885 -0.282 -0.479 0.206 H16 CD2 36 CD2 H18 H18 H 0 1 N N N 7.520 18.724 41.292 3.491 2.554 0.003 H18 CD2 37 CD2 H23 H23 H 0 1 N N N 3.101 14.144 43.084 3.728 -2.686 -1.501 H23 CD2 38 CD2 H23A H23A H 0 0 N N N 4.011 15.260 44.162 5.317 -1.886 -1.467 H23A CD2 39 CD2 H24 H24 H 0 1 N N N 4.476 14.868 41.164 5.253 -1.863 1.012 H24 CD2 40 CD2 H24A H24A H 0 0 N N N 5.499 14.200 42.500 3.663 -2.663 0.978 H24A CD2 41 CD2 HO25 HO25 H 0 0 N N N 6.544 15.354 38.404 7.559 -0.114 0.498 HO25 CD2 42 CD2 HN26 HN26 H 0 0 N N N 1.994 16.208 43.382 4.733 -4.497 -0.230 HN26 CD2 43 CD2 HN2A HN2A H 0 0 N N N 3.272 17.043 42.801 5.527 -4.274 -1.674 HN2A CD2 44 # 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 CD2 C2 C1 DOUB Y N 1 CD2 C4 C1 SING Y N 2 CD2 C1 H1 SING N N 3 CD2 C3 C2 SING Y N 4 CD2 C2 H2 SING N N 5 CD2 C6 C3 DOUB Y N 6 CD2 C3 H3 SING N N 7 CD2 C5 C4 DOUB Y N 8 CD2 C4 H4 SING N N 9 CD2 C6 C5 SING Y N 10 CD2 N10 C5 SING Y N 11 CD2 C7 C6 SING Y N 12 CD2 C8 C7 DOUB Y N 13 CD2 C7 H7 SING N N 14 CD2 C11 C8 SING Y N 15 CD2 C8 C9 SING Y N 16 CD2 C9 N10 DOUB Y N 17 CD2 C9 H9 SING N N 18 CD2 C16 C11 DOUB Y N 19 CD2 N12 C11 SING Y N 20 CD2 C13 N12 DOUB Y N 21 CD2 C14 C13 SING Y N 22 CD2 C13 H13 SING N N 23 CD2 C14 C15 DOUB Y N 24 CD2 C14 H14 SING N N 25 CD2 C17 C15 SING Y N 26 CD2 C15 C16 SING Y N 27 CD2 C16 H16 SING N N 28 CD2 C18 C17 SING Y N 29 CD2 C17 N19 DOUB Y N 30 CD2 C21 C18 DOUB Y N 31 CD2 C18 H18 SING N N 32 CD2 N20 N19 SING Y N 33 CD2 C21 N20 SING Y N 34 CD2 N20 C24 SING N N 35 CD2 C22 C21 SING N N 36 CD2 O27 C22 DOUB N N 37 CD2 O25 C22 SING N N 38 CD2 C24 C23 SING N N 39 CD2 N26 C23 SING N N 40 CD2 C23 H23 SING N N 41 CD2 C23 H23A SING N N 42 CD2 C24 H24 SING N N 43 CD2 C24 H24A SING N N 44 CD2 O25 HO25 SING N N 45 CD2 N26 HN26 SING N N 46 CD2 N26 HN2A SING N N 47 # 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 CD2 SMILES ACDLabs 12.01 "O=C(O)c1cc(nn1CCN)c4ccnc(c2cc3ccccc3nc2)c4" CD2 SMILES_CANONICAL CACTVS 3.370 "NCCn1nc(cc1C(O)=O)c2ccnc(c2)c3cnc4ccccc4c3" CD2 SMILES CACTVS 3.370 "NCCn1nc(cc1C(O)=O)c2ccnc(c2)c3cnc4ccccc4c3" CD2 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1ccc2c(c1)cc(cn2)c3cc(ccn3)c4cc(n(n4)CCN)C(=O)O" CD2 SMILES "OpenEye OEToolkits" 1.7.0 "c1ccc2c(c1)cc(cn2)c3cc(ccn3)c4cc(n(n4)CCN)C(=O)O" CD2 InChI InChI 1.03 "InChI=1S/C20H17N5O2/c21-6-8-25-19(20(26)27)11-18(24-25)14-5-7-22-17(10-14)15-9-13-3-1-2-4-16(13)23-12-15/h1-5,7,9-12H,6,8,21H2,(H,26,27)" CD2 InChIKey InChI 1.03 IDPLDWUOSVSMNS-UHFFFAOYSA-N # 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 CD2 "SYSTEMATIC NAME" ACDLabs 12.01 "1-(2-aminoethyl)-3-[2-(quinolin-3-yl)pyridin-4-yl]-1H-pyrazole-5-carboxylic acid" CD2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "2-(2-azanylethyl)-5-(2-quinolin-3-ylpyridin-4-yl)pyrazole-3-carboxylic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CD2 "Create component" 2011-03-18 RCSB CD2 "Modify aromatic_flag" 2011-06-04 RCSB CD2 "Modify descriptor" 2011-06-04 RCSB #