data_0JL # _chem_comp.id 0JL _chem_comp.name "3-{(1S)-1-[3-(2-methoxyethoxy)quinolin-6-yl]ethyl}-5-(3-methyl-1,2-thiazol-5-yl)-3,5-dihydro-4H-[1,2,3]triazolo[4,5-c]pyridin-4-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H22 N6 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-01-23 _chem_comp.pdbx_modified_date 2012-05-25 _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 462.524 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0JL _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 4DEI _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 0JL CBF CBF C 0 1 N N N 28.343 31.088 60.954 -7.179 4.110 -0.794 CBF 0JL 1 0JL CBE CBE C 0 1 Y N N 27.136 31.278 60.033 -6.024 3.292 -0.276 CBE 0JL 2 0JL CBB CBB C 0 1 Y N N 26.279 30.270 59.776 -5.773 2.023 -0.747 CBB 0JL 3 0JL NBD NBD N 0 1 Y N N 26.879 32.456 59.446 -5.216 3.755 0.633 NBD 0JL 4 0JL S S S 0 1 Y N N 25.522 32.244 58.551 -4.064 2.549 0.943 S 0JL 5 0JL CBA CBA C 0 1 Y N N 25.284 30.625 58.959 -4.697 1.413 -0.183 CBA 0JL 6 0JL NAZ NAZ N 0 1 N N N 24.253 29.784 58.494 -4.209 0.135 -0.459 NAZ 0JL 7 0JL CAT CAT C 0 1 N N N 23.324 30.249 57.535 -3.125 -0.307 0.208 CAT 0JL 8 0JL CAS CAS C 0 1 Y N N 22.318 29.394 57.076 -2.615 -1.594 -0.047 CAS 0JL 9 0JL OBG OBG O 0 1 N N N 23.394 31.402 57.116 -2.585 0.409 1.034 OBG 0JL 10 0JL CAY CAY C 0 1 N N N 24.148 28.453 58.955 -4.848 -0.630 -1.393 CAY 0JL 11 0JL CAX CAX C 0 1 N N N 23.139 27.613 58.482 -4.418 -1.870 -1.696 CAX 0JL 12 0JL CAW CAW C 0 1 Y N N 22.227 28.096 57.542 -3.250 -2.401 -1.000 CAW 0JL 13 0JL NAV NAV N 0 1 Y N N 21.179 27.569 56.901 -2.559 -3.548 -1.030 NAV 0JL 14 0JL NAU NAU N 0 1 Y N N 20.684 28.424 56.149 -1.588 -3.479 -0.187 NAU 0JL 15 0JL NAR NAR N 0 1 Y N N 21.312 29.491 56.210 -1.572 -2.344 0.424 NAR 0JL 16 0JL CAP CAP C 0 1 N N S 20.992 30.718 55.448 -0.606 -1.930 1.444 CAP 0JL 17 0JL CAQ CAQ C 0 1 N N N 20.317 30.401 54.106 -0.675 -2.891 2.633 CAQ 0JL 18 0JL CAO CAO C 0 1 Y N N 20.111 31.602 56.339 0.783 -1.953 0.859 CAO 0JL 19 0JL CAI CAI C 0 1 Y N N 20.662 32.761 56.876 1.518 -0.807 0.828 CAI 0JL 20 0JL CAH CAH C 0 1 Y N N 19.892 33.570 57.699 2.812 -0.827 0.283 CAH 0JL 21 0JL CAG CAG C 0 1 Y N N 20.440 34.729 58.230 3.603 0.335 0.232 CAG 0JL 22 0JL CAN CAN C 0 1 Y N N 18.792 31.251 56.638 1.301 -3.148 0.364 CAN 0JL 23 0JL CAM CAM C 0 1 Y N N 18.019 32.068 57.462 2.551 -3.204 -0.170 CAM 0JL 24 0JL CAL CAL C 0 1 Y N N 18.572 33.230 57.995 3.338 -2.041 -0.227 CAL 0JL 25 0JL NAK NAK N 0 1 Y N N 17.835 34.022 58.792 4.569 -2.067 -0.748 NAK 0JL 26 0JL CAJ CAJ C 0 1 Y N N 18.336 35.136 59.314 5.312 -0.989 -0.800 CAJ 0JL 27 0JL CAF CAF C 0 1 Y N N 19.652 35.520 59.057 4.856 0.241 -0.314 CAF 0JL 28 0JL OAE OAE O 0 1 N N N 20.175 36.661 59.587 5.653 1.339 -0.384 OAE 0JL 29 0JL CAD CAD C 0 1 N N N 20.447 36.499 60.998 6.947 1.166 -0.965 CAD 0JL 30 0JL CAC CAC C 0 1 N N N 20.173 37.808 61.711 7.693 2.502 -0.957 CAC 0JL 31 0JL OAB OAB O 0 1 N N N 21.392 38.556 61.782 7.936 2.903 0.393 OAB 0JL 32 0JL CAA CAA C 0 1 N N N 21.109 39.961 61.662 8.632 4.146 0.514 CAA 0JL 33 0JL H1 H1 H 0 1 N N N 28.902 32.032 61.026 -8.063 3.915 -0.187 H1 0JL 34 0JL H2 H2 H 0 1 N N N 27.997 30.790 61.955 -6.927 5.169 -0.740 H2 0JL 35 0JL H3 H3 H 0 1 N N N 28.997 30.305 60.544 -7.382 3.836 -1.829 H3 0JL 36 0JL H4 H4 H 0 1 N N N 26.386 29.278 60.188 -6.382 1.550 -1.503 H4 0JL 37 0JL H6 H6 H 0 1 N N N 24.856 28.082 59.681 -5.716 -0.232 -1.898 H6 0JL 38 0JL H7 H7 H 0 1 N N N 23.064 26.597 58.840 -4.934 -2.464 -2.437 H7 0JL 39 0JL H8 H8 H 0 1 N N N 21.926 31.262 55.242 -0.842 -0.920 1.780 H8 0JL 40 0JL H9 H9 H 0 1 N N N 20.098 31.339 53.575 -0.438 -3.901 2.297 H9 0JL 41 0JL H10 H10 H 0 1 N N N 20.990 29.782 53.494 0.044 -2.583 3.392 H10 0JL 42 0JL H11 H11 H 0 1 N N N 19.380 29.854 54.287 -1.679 -2.874 3.056 H11 0JL 43 0JL H12 H12 H 0 1 N N N 21.684 33.030 56.653 1.108 0.112 1.219 H12 0JL 44 0JL H13 H13 H 0 1 N N N 21.458 35.010 58.005 3.232 1.276 0.612 H13 0JL 45 0JL H14 H14 H 0 1 N N N 18.370 30.344 56.230 0.700 -4.044 0.404 H14 0JL 46 0JL H15 H15 H 0 1 N N N 16.997 31.801 57.686 2.937 -4.138 -0.550 H15 0JL 47 0JL H16 H16 H 0 1 N N N 17.715 35.753 59.947 6.301 -1.051 -1.228 H16 0JL 48 0JL H17 H17 H 0 1 N N N 19.798 35.712 61.410 7.509 0.432 -0.388 H17 0JL 49 0JL H18 H18 H 0 1 N N N 21.501 36.216 61.140 6.840 0.816 -1.992 H18 0JL 50 0JL H19 H19 H 0 1 N N N 19.418 38.382 61.154 8.643 2.391 -1.480 H19 0JL 51 0JL H20 H20 H 0 1 N N N 19.803 37.606 62.727 7.089 3.258 -1.458 H20 0JL 52 0JL H21 H21 H 0 1 N N N 22.048 40.531 61.717 9.601 4.068 0.022 H21 0JL 53 0JL H22 H22 H 0 1 N N N 20.619 40.155 60.697 8.047 4.936 0.043 H22 0JL 54 0JL H23 H23 H 0 1 N N N 20.443 40.272 62.480 8.777 4.380 1.568 H23 0JL 55 # 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 0JL CAQ CAP SING N N 1 0JL CAP NAR SING N N 2 0JL CAP CAO SING N N 3 0JL NAU NAR SING Y N 4 0JL NAU NAV DOUB Y N 5 0JL NAR CAS SING Y N 6 0JL CAO CAN DOUB Y N 7 0JL CAO CAI SING Y N 8 0JL CAN CAM SING Y N 9 0JL CAI CAH DOUB Y N 10 0JL NAV CAW SING Y N 11 0JL CAS CAT SING N N 12 0JL CAS CAW DOUB Y N 13 0JL OBG CAT DOUB N N 14 0JL CAM CAL DOUB Y N 15 0JL CAT NAZ SING N N 16 0JL CAW CAX SING N N 17 0JL CAH CAL SING Y N 18 0JL CAH CAG SING Y N 19 0JL CAL NAK SING Y N 20 0JL CAG CAF DOUB Y N 21 0JL CAX CAY DOUB N N 22 0JL NAZ CAY SING N N 23 0JL NAZ CBA SING N N 24 0JL S CBA SING Y N 25 0JL S NBD SING Y N 26 0JL NAK CAJ DOUB Y N 27 0JL CBA CBB DOUB Y N 28 0JL CAF CAJ SING Y N 29 0JL CAF OAE SING N N 30 0JL NBD CBE DOUB Y N 31 0JL OAE CAD SING N N 32 0JL CBB CBE SING Y N 33 0JL CBE CBF SING N N 34 0JL CAD CAC SING N N 35 0JL CAA OAB SING N N 36 0JL CAC OAB SING N N 37 0JL CBF H1 SING N N 38 0JL CBF H2 SING N N 39 0JL CBF H3 SING N N 40 0JL CBB H4 SING N N 41 0JL CAY H6 SING N N 42 0JL CAX H7 SING N N 43 0JL CAP H8 SING N N 44 0JL CAQ H9 SING N N 45 0JL CAQ H10 SING N N 46 0JL CAQ H11 SING N N 47 0JL CAI H12 SING N N 48 0JL CAG H13 SING N N 49 0JL CAN H14 SING N N 50 0JL CAM H15 SING N N 51 0JL CAJ H16 SING N N 52 0JL CAD H17 SING N N 53 0JL CAD H18 SING N N 54 0JL CAC H19 SING N N 55 0JL CAC H20 SING N N 56 0JL CAA H21 SING N N 57 0JL CAA H22 SING N N 58 0JL CAA H23 SING N N 59 # 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 0JL SMILES ACDLabs 12.01 "O=C4c1c(nnn1C(c3cc2cc(OCCOC)cnc2cc3)C)C=CN4c5snc(c5)C" 0JL InChI InChI 1.03 "InChI=1S/C23H22N6O3S/c1-14-10-21(33-26-14)28-7-6-20-22(23(28)30)29(27-25-20)15(2)16-4-5-19-17(11-16)12-18(13-24-19)32-9-8-31-3/h4-7,10-13,15H,8-9H2,1-3H3/t15-/m0/s1" 0JL InChIKey InChI 1.03 ACDVIHRBYWUYPZ-HNNXBMFYSA-N 0JL SMILES_CANONICAL CACTVS 3.370 "COCCOc1cnc2ccc(cc2c1)[C@H](C)n3nnc4C=CN(C(=O)c34)c5snc(C)c5" 0JL SMILES CACTVS 3.370 "COCCOc1cnc2ccc(cc2c1)[CH](C)n3nnc4C=CN(C(=O)c34)c5snc(C)c5" 0JL SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1cc(sn1)N2C=Cc3c(n(nn3)[C@@H](C)c4ccc5c(c4)cc(cn5)OCCOC)C2=O" 0JL SMILES "OpenEye OEToolkits" 1.7.6 "Cc1cc(sn1)N2C=Cc3c(n(nn3)C(C)c4ccc5c(c4)cc(cn5)OCCOC)C2=O" # 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 0JL "SYSTEMATIC NAME" ACDLabs 12.01 "3-{(1S)-1-[3-(2-methoxyethoxy)quinolin-6-yl]ethyl}-5-(3-methyl-1,2-thiazol-5-yl)-3,5-dihydro-4H-[1,2,3]triazolo[4,5-c]pyridin-4-one" 0JL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3-[(1S)-1-[3-(2-methoxyethoxy)quinolin-6-yl]ethyl]-5-(3-methyl-1,2-thiazol-5-yl)-[1,2,3]triazolo[4,5-c]pyridin-4-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 0JL "Create component" 2012-01-23 RCSB #