data_J2M # _chem_comp.id J2M _chem_comp.name "N-{4-[3-(6-fluoropyridin-3-yl)-4-oxo-4,5,6,7-tetrahydro-1H-pyrrolo[3,2-c]pyridin-2-yl]pyridin-2-yl}acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H16 F N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-08-06 _chem_comp.pdbx_modified_date 2018-10-26 _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 365.361 _chem_comp.one_letter_code ? _chem_comp.three_letter_code J2M _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 5QIK _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 J2M N14 N1 N 0 1 N N N 4.607 8.745 9.786 4.606 -2.298 -0.455 N14 J2M 1 J2M C13 C1 C 0 1 N N N 3.764 7.568 9.921 3.951 -3.583 -0.659 C13 J2M 2 J2M C16 C2 C 0 1 Y N N 5.744 9.783 5.440 1.501 1.126 -0.052 C16 J2M 3 J2M C15 C3 C 0 1 N N N 5.024 9.278 8.633 3.916 -1.162 -0.193 C15 J2M 4 J2M C19 C4 C 0 1 Y N N 7.026 9.799 5.976 2.216 1.897 0.862 C19 J2M 5 J2M C21 C5 C 0 1 Y N N 7.713 11.347 4.489 1.739 3.829 -0.304 C21 J2M 6 J2M C22 C6 C 0 1 Y N N 6.497 11.424 3.852 1.018 3.129 -1.261 C22 J2M 7 J2M C23 C7 C 0 1 Y N N 5.490 10.619 4.357 0.887 1.758 -1.140 C23 J2M 8 J2M C24 C8 C 0 1 N N N -0.186 6.254 2.232 -5.777 -0.585 -0.473 C24 J2M 9 J2M C12 C9 C 0 1 N N N 2.740 7.436 8.808 2.762 -3.802 0.276 C12 J2M 10 J2M N1 N2 N 0 1 Y N N 3.318 6.668 1.362 -3.637 0.502 0.818 N1 J2M 11 J2M C2 C10 C 0 1 Y N N 2.250 6.805 2.187 -3.465 -0.579 0.071 C2 J2M 12 J2M C3 C11 C 0 1 Y N N 2.355 7.389 3.461 -2.204 -1.130 -0.101 C3 J2M 13 J2M C4 C12 C 0 1 Y N N 3.610 7.781 3.917 -1.111 -0.525 0.529 C4 J2M 14 J2M C5 C13 C 0 1 Y N N 4.702 7.664 3.062 -1.344 0.617 1.309 C5 J2M 15 J2M C6 C14 C 0 1 Y N N 4.506 7.112 1.811 -2.629 1.099 1.426 C6 J2M 16 J2M C7 C15 C 0 1 Y N N 3.788 8.127 5.343 0.250 -1.075 0.378 C7 J2M 17 J2M C8 C16 C 0 1 Y N N 4.691 8.920 6.013 1.396 -0.341 0.122 C8 J2M 18 J2M C9 C17 C 0 1 Y N N 4.445 8.738 7.432 2.475 -1.312 0.059 C9 J2M 19 J2M C10 C18 C 0 1 Y N N 3.367 7.894 7.529 1.910 -2.558 0.278 C10 J2M 20 J2M N11 N3 N 0 1 Y N N 2.979 7.535 6.277 0.598 -2.404 0.466 N11 J2M 21 J2M N17 N4 N 0 1 N N N 1.045 6.315 1.647 -4.566 -1.170 -0.549 N17 J2M 22 J2M O18 O1 O 0 1 N N N 5.858 10.170 8.670 4.460 -0.075 -0.168 O18 J2M 23 J2M N20 N5 N 0 1 Y N N 8.011 10.579 5.513 2.311 3.203 0.708 N20 J2M 24 J2M C25 C19 C 0 1 N N N -1.258 5.599 1.406 -6.942 -1.160 -1.237 C25 J2M 25 J2M O26 O2 O 0 1 N N N -0.421 6.704 3.347 -5.930 0.405 0.211 O26 J2M 26 J2M F27 F1 F 0 1 N N N 8.720 12.155 4.084 1.866 5.169 -0.416 F27 J2M 27 J2M H36 H1 H 0 1 N N N 4.901 9.195 10.629 5.574 -2.255 -0.505 H36 J2M 28 J2M H35 H2 H 0 1 N N N 3.231 7.628 10.881 3.602 -3.639 -1.690 H35 J2M 29 J2M H34 H3 H 0 1 N N N 4.406 6.675 9.913 4.679 -4.378 -0.492 H34 J2M 30 J2M H38 H4 H 0 1 N N N 7.239 9.148 6.811 2.698 1.421 1.703 H38 J2M 31 J2M H39 H5 H 0 1 N N N 6.336 12.075 3.006 0.558 3.651 -2.087 H39 J2M 32 J2M H40 H6 H 0 1 N N N 4.507 10.640 3.910 0.325 1.190 -1.866 H40 J2M 33 J2M H33 H7 H 0 1 N N N 1.863 8.059 9.035 2.172 -4.649 -0.075 H33 J2M 34 J2M H32 H8 H 0 1 N N N 2.429 6.385 8.713 3.123 -4.002 1.285 H32 J2M 35 J2M H28 H9 H 0 1 N N N 1.478 7.531 4.075 -2.068 -2.011 -0.710 H28 J2M 36 J2M H29 H10 H 0 1 N N N 5.682 7.998 3.370 -0.526 1.112 1.812 H29 J2M 37 J2M H30 H11 H 0 1 N N N 5.359 7.032 1.153 -2.815 1.978 2.026 H30 J2M 38 J2M H31 H12 H 0 1 N N N 2.214 6.927 6.068 -0.024 -3.127 0.641 H31 J2M 39 J2M H37 H13 H 0 1 N N N 1.099 5.966 0.712 -4.459 -2.003 -1.036 H37 J2M 40 J2M H41 H14 H 0 1 N N N -2.207 5.609 1.962 -7.831 -0.557 -1.053 H41 J2M 41 J2M H42 H15 H 0 1 N N N -1.381 6.149 0.462 -6.714 -1.156 -2.303 H42 J2M 42 J2M H43 H16 H 0 1 N N N -0.970 4.560 1.190 -7.122 -2.184 -0.908 H43 J2M 43 # 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 J2M N1 C6 DOUB Y N 1 J2M N1 C2 SING Y N 2 J2M C25 C24 SING N N 3 J2M N17 C2 SING N N 4 J2M N17 C24 SING N N 5 J2M C6 C5 SING Y N 6 J2M C2 C3 DOUB Y N 7 J2M C24 O26 DOUB N N 8 J2M C5 C4 DOUB Y N 9 J2M C3 C4 SING Y N 10 J2M C22 C23 DOUB Y N 11 J2M C22 C21 SING Y N 12 J2M C4 C7 SING N N 13 J2M F27 C21 SING N N 14 J2M C23 C16 SING Y N 15 J2M C21 N20 DOUB Y N 16 J2M C7 C8 DOUB Y N 17 J2M C7 N11 SING Y N 18 J2M C16 C19 DOUB Y N 19 J2M C16 C8 SING N N 20 J2M N20 C19 SING Y N 21 J2M C8 C9 SING Y N 22 J2M N11 C10 SING Y N 23 J2M C9 C10 DOUB Y N 24 J2M C9 C15 SING N N 25 J2M C10 C12 SING N N 26 J2M C15 O18 DOUB N N 27 J2M C15 N14 SING N N 28 J2M C12 C13 SING N N 29 J2M N14 C13 SING N N 30 J2M N14 H36 SING N N 31 J2M C13 H35 SING N N 32 J2M C13 H34 SING N N 33 J2M C19 H38 SING N N 34 J2M C22 H39 SING N N 35 J2M C23 H40 SING N N 36 J2M C12 H33 SING N N 37 J2M C12 H32 SING N N 38 J2M C3 H28 SING N N 39 J2M C5 H29 SING N N 40 J2M C6 H30 SING N N 41 J2M N11 H31 SING N N 42 J2M N17 H37 SING N N 43 J2M C25 H41 SING N N 44 J2M C25 H42 SING N N 45 J2M C25 H43 SING N N 46 # 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 J2M SMILES ACDLabs 12.01 "N1CCc4c(C1=O)c(c2cnc(cc2)F)c(c3cc(ncc3)NC(=O)C)n4" J2M InChI InChI 1.03 "InChI=1S/C19H16FN5O2/c1-10(26)24-15-8-11(4-6-21-15)18-16(12-2-3-14(20)23-9-12)17-13(25-18)5-7-22-19(17)27/h2-4,6,8-9,25H,5,7H2,1H3,(H,22,27)(H,21,24,26)" J2M InChIKey InChI 1.03 TVFRIMALFOJAAL-UHFFFAOYSA-N J2M SMILES_CANONICAL CACTVS 3.385 "CC(=O)Nc1cc(ccn1)c2[nH]c3CCNC(=O)c3c2c4ccc(F)nc4" J2M SMILES CACTVS 3.385 "CC(=O)Nc1cc(ccn1)c2[nH]c3CCNC(=O)c3c2c4ccc(F)nc4" J2M SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(=O)Nc1cc(ccn1)c2c(c3c([nH]2)CCNC3=O)c4ccc(nc4)F" J2M SMILES "OpenEye OEToolkits" 2.0.6 "CC(=O)Nc1cc(ccn1)c2c(c3c([nH]2)CCNC3=O)c4ccc(nc4)F" # 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 J2M "SYSTEMATIC NAME" ACDLabs 12.01 "N-{4-[3-(6-fluoropyridin-3-yl)-4-oxo-4,5,6,7-tetrahydro-1H-pyrrolo[3,2-c]pyridin-2-yl]pyridin-2-yl}acetamide" J2M "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[4-[3-(6-fluoranylpyridin-3-yl)-4-oxidanylidene-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]pyridin-2-yl]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 J2M "Create component" 2018-08-06 RCSB J2M "Initial release" 2018-10-31 RCSB #