data_3X7 # _chem_comp.id 3X7 _chem_comp.name "3-[4-(piperidin-1-ylmethyl)phenyl]-9H-pyrrolo[2,3-b:5,4-c']dipyridine-6-carbonitrile" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H21 N5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-12-03 _chem_comp.pdbx_modified_date 2015-05-29 _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 367.446 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3X7 _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 4RVM _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 3X7 N5 N5 N 0 1 N N N 9.057 6.023 15.190 -6.769 -4.029 0.024 N5 3X7 1 3X7 C18 C18 C 0 1 N N N 8.581 6.750 15.992 -6.395 -2.960 -0.066 C18 3X7 2 3X7 C6 C6 C 0 1 Y N N 7.984 7.554 16.825 -5.923 -1.612 -0.179 C6 3X7 3 3X7 N2 N2 N 0 1 Y N N 8.699 8.607 17.294 -6.784 -0.635 -0.458 N2 3X7 4 3X7 C7 C7 C 0 1 Y N N 8.198 9.494 18.127 -6.410 0.619 -0.573 C7 3X7 5 3X7 C3 C3 C 0 1 Y N N 6.879 9.392 18.536 -5.074 0.982 -0.407 C3 3X7 6 3X7 C5 C5 C 0 1 Y N N 6.637 7.405 17.204 -4.571 -1.338 0.009 C5 3X7 7 3X7 C2 C2 C 0 1 Y N N 6.091 8.355 18.078 -4.134 -0.022 -0.111 C2 3X7 8 3X7 C1 C1 C 0 1 Y N N 4.827 8.493 18.639 -2.832 0.651 0.009 C1 3X7 9 3X7 C10 C10 C 0 1 Y N N 3.629 7.784 18.543 -1.542 0.212 0.291 C10 3X7 10 3X7 C9 C9 C 0 1 Y N N 2.528 8.302 19.300 -0.517 1.159 0.324 C9 3X7 11 3X7 C8 C8 C 0 1 Y N N 2.675 9.464 20.055 -0.824 2.497 0.075 C8 3X7 12 3X7 N3 N3 N 0 1 Y N N 3.828 10.117 20.111 -2.054 2.878 -0.188 N3 3X7 13 3X7 C4 C4 C 0 1 Y N N 4.871 9.624 19.434 -3.064 2.017 -0.232 C4 3X7 14 3X7 N1 N1 N 0 1 Y N N 6.113 10.158 19.360 -4.412 2.190 -0.470 N1 3X7 15 3X7 C14 C14 C 0 1 Y N N 1.176 7.676 19.285 0.878 0.749 0.620 C14 3X7 16 3X7 C13 C13 C 0 1 Y N N 0.770 6.936 18.157 1.176 -0.591 0.862 C13 3X7 17 3X7 C12 C12 C 0 1 Y N N -0.505 6.362 18.118 2.476 -0.967 1.137 C12 3X7 18 3X7 C15 C15 C 0 1 Y N N 0.272 7.864 20.349 1.895 1.701 0.651 C15 3X7 19 3X7 C16 C16 C 0 1 Y N N -0.996 7.291 20.307 3.191 1.313 0.927 C16 3X7 20 3X7 C11 C11 C 0 1 Y N N -1.384 6.533 19.203 3.480 -0.017 1.172 C11 3X7 21 3X7 C17 C17 C 0 1 N N N -2.760 5.909 19.194 4.897 -0.433 1.472 C17 3X7 22 3X7 N4 N4 N 0 1 N N N -2.735 4.508 19.684 5.588 -0.762 0.218 N4 3X7 23 3X7 C23 C23 C 0 1 N N N -1.997 3.624 18.762 5.740 0.430 -0.627 C23 3X7 24 3X7 C22 C22 C 0 1 N N N -2.198 2.182 19.196 6.329 0.025 -1.980 C22 3X7 25 3X7 C21 C21 C 0 1 N N N -1.703 1.987 20.628 7.688 -0.644 -1.760 C21 3X7 26 3X7 C20 C20 C 0 1 N N N -2.346 2.991 21.585 7.509 -1.854 -0.838 C20 3X7 27 3X7 C19 C19 C 0 1 N N N -2.193 4.415 21.065 6.886 -1.395 0.482 C19 3X7 28 3X7 H1 H1 H 0 1 N N N 8.816 10.302 18.492 -7.145 1.376 -0.800 H1 3X7 29 3X7 H2 H2 H 0 1 N N N 6.042 6.584 16.833 -3.875 -2.131 0.239 H2 3X7 30 3X7 H3 H3 H 0 1 N N N 3.537 6.897 17.934 -1.339 -0.832 0.479 H3 3X7 31 3X7 H4 H4 H 0 1 N N N 1.828 9.842 20.609 -0.035 3.234 0.099 H4 3X7 32 3X7 H5 H5 H 0 1 N N N 6.419 10.983 19.835 -4.834 3.043 -0.659 H5 3X7 33 3X7 H6 H6 H 0 1 N N N 1.444 6.812 17.322 0.393 -1.333 0.835 H6 3X7 34 3X7 H7 H7 H 0 1 N N N -0.814 5.789 17.257 2.708 -2.004 1.325 H7 3X7 35 3X7 H8 H8 H 0 1 N N N 0.565 8.457 21.203 1.670 2.739 0.459 H8 3X7 36 3X7 H9 H9 H 0 1 N N N -1.680 7.434 21.131 3.980 2.050 0.951 H9 3X7 37 3X7 H10 H10 H 0 1 N N N -3.423 6.501 19.842 5.418 0.384 1.971 H10 3X7 38 3X7 H11 H11 H 0 1 N N N -3.148 5.919 18.165 4.888 -1.308 2.122 H11 3X7 39 3X7 H13 H13 H 0 1 N N N -0.926 3.872 18.791 4.766 0.894 -0.779 H13 3X7 40 3X7 H14 H14 H 0 1 N N N -2.377 3.758 17.739 6.407 1.139 -0.137 H14 3X7 41 3X7 H15 H15 H 0 1 N N N -3.268 1.933 19.145 5.655 -0.673 -2.476 H15 3X7 42 3X7 H16 H16 H 0 1 N N N -1.635 1.518 18.523 6.456 0.912 -2.601 H16 3X7 43 3X7 H17 H17 H 0 1 N N N -1.954 0.968 20.957 8.092 -0.973 -2.717 H17 3X7 44 3X7 H18 H18 H 0 1 N N N -0.611 2.121 20.650 8.374 0.066 -1.299 H18 3X7 45 3X7 H19 H19 H 0 1 N N N -3.416 2.758 21.686 6.854 -2.582 -1.316 H19 3X7 46 3X7 H20 H20 H 0 1 N N N -1.860 2.913 22.569 8.480 -2.310 -0.644 H20 3X7 47 3X7 H21 H21 H 0 1 N N N -1.128 4.689 21.058 7.548 -0.677 0.966 H21 3X7 48 3X7 H22 H22 H 0 1 N N N -2.745 5.104 21.721 6.744 -2.256 1.135 H22 3X7 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 3X7 N5 C18 TRIP N N 1 3X7 C18 C6 SING N N 2 3X7 C6 C5 DOUB Y N 3 3X7 C6 N2 SING Y N 4 3X7 C5 C2 SING Y N 5 3X7 N2 C7 DOUB Y N 6 3X7 C2 C3 DOUB Y N 7 3X7 C2 C1 SING Y N 8 3X7 C12 C13 DOUB Y N 9 3X7 C12 C11 SING Y N 10 3X7 C7 C3 SING Y N 11 3X7 C13 C14 SING Y N 12 3X7 C3 N1 SING Y N 13 3X7 C10 C1 DOUB Y N 14 3X7 C10 C9 SING Y N 15 3X7 C1 C4 SING Y N 16 3X7 C23 C22 SING N N 17 3X7 C23 N4 SING N N 18 3X7 C17 C11 SING N N 19 3X7 C17 N4 SING N N 20 3X7 C22 C21 SING N N 21 3X7 C11 C16 DOUB Y N 22 3X7 C14 C9 SING N N 23 3X7 C14 C15 DOUB Y N 24 3X7 C9 C8 DOUB Y N 25 3X7 N1 C4 SING Y N 26 3X7 C4 N3 DOUB Y N 27 3X7 N4 C19 SING N N 28 3X7 C8 N3 SING Y N 29 3X7 C16 C15 SING Y N 30 3X7 C21 C20 SING N N 31 3X7 C19 C20 SING N N 32 3X7 C7 H1 SING N N 33 3X7 C5 H2 SING N N 34 3X7 C10 H3 SING N N 35 3X7 C8 H4 SING N N 36 3X7 N1 H5 SING N N 37 3X7 C13 H6 SING N N 38 3X7 C12 H7 SING N N 39 3X7 C15 H8 SING N N 40 3X7 C16 H9 SING N N 41 3X7 C17 H10 SING N N 42 3X7 C17 H11 SING N N 43 3X7 C23 H13 SING N N 44 3X7 C23 H14 SING N N 45 3X7 C22 H15 SING N N 46 3X7 C22 H16 SING N N 47 3X7 C21 H17 SING N N 48 3X7 C21 H18 SING N N 49 3X7 C20 H19 SING N N 50 3X7 C20 H20 SING N N 51 3X7 C19 H21 SING N N 52 3X7 C19 H22 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 3X7 SMILES ACDLabs 12.01 "N#Cc5ncc2c(c1cc(cnc1n2)c3ccc(cc3)CN4CCCCC4)c5" 3X7 InChI InChI 1.03 "InChI=1S/C23H21N5/c24-12-19-11-20-21-10-18(13-26-23(21)27-22(20)14-25-19)17-6-4-16(5-7-17)15-28-8-2-1-3-9-28/h4-7,10-11,13-14H,1-3,8-9,15H2,(H,26,27)" 3X7 InChIKey InChI 1.03 PPYHOOZGDDPLKM-UHFFFAOYSA-N 3X7 SMILES_CANONICAL CACTVS 3.385 "N#Cc1cc2c([nH]c3ncc(cc23)c4ccc(CN5CCCCC5)cc4)cn1" 3X7 SMILES CACTVS 3.385 "N#Cc1cc2c([nH]c3ncc(cc23)c4ccc(CN5CCCCC5)cc4)cn1" 3X7 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1CN2CCCCC2)c3cc4c5cc(ncc5[nH]c4nc3)C#N" 3X7 SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1CN2CCCCC2)c3cc4c5cc(ncc5[nH]c4nc3)C#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 3X7 "SYSTEMATIC NAME" ACDLabs 12.01 "3-[4-(piperidin-1-ylmethyl)phenyl]-9H-pyrrolo[2,3-b:5,4-c']dipyridine-6-carbonitrile" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 3X7 "Create component" 2014-12-03 RCSB 3X7 "Initial release" 2015-06-03 RCSB #