data_684 # _chem_comp.id 684 _chem_comp.name "4-({5-[(2,4-diaminopteridin-6-yl)methyl]-5H-dibenzo[b,f]azepin-2-yl}oxy)butanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H23 N7 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms PT684 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-06-02 _chem_comp.pdbx_modified_date 2020-06-17 _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 469.495 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 684 _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 3S7A _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 684 N1 N1 N 0 1 Y N N 19.260 11.093 10.442 6.673 0.616 -0.105 N1 684 1 684 C2 C2 C 0 1 Y N N 18.835 11.106 9.162 7.088 1.820 0.234 C2 684 2 684 N2 N2 N 0 1 N N N 18.319 12.249 8.712 8.432 1.998 0.502 N2 684 3 684 N3 N3 N 0 1 Y N N 18.941 9.997 8.376 6.282 2.874 0.331 N3 684 4 684 C4 C4 C 0 1 Y N N 19.434 8.845 8.856 4.984 2.772 0.088 C4 684 5 684 N4 N4 N 0 1 N N N 19.537 7.749 8.071 4.151 3.865 0.189 N4 684 6 684 N5 N5 N 0 1 Y N N 20.416 7.737 10.734 3.177 1.255 -0.557 N5 684 7 684 C6 C6 C 0 1 Y N N 20.818 7.724 12.016 2.765 0.052 -0.896 C6 684 8 684 C7 C7 C 0 1 Y N N 20.717 8.892 12.788 3.665 -1.010 -0.979 C7 684 9 684 N8 N8 N 0 1 Y N N 20.196 9.983 12.258 4.943 -0.832 -0.721 N8 684 10 684 C9 C9 C 0 1 N N N 21.441 6.414 12.549 1.307 -0.181 -1.195 C9 684 11 684 N10 N10 N 0 1 N N N 21.305 6.155 13.982 0.584 -0.436 0.058 N10 684 12 684 C4A C4A C 0 1 Y N N 19.862 8.828 10.208 4.464 1.457 -0.293 C4A 684 13 684 C8A C8A C 0 1 Y N N 19.775 9.970 10.973 5.383 0.381 -0.377 C8A 684 14 684 OAC OAC O 0 1 N N N 13.855 8.060 19.661 -9.765 0.659 -0.456 OAC 684 15 684 OAD OAD O 0 1 N N N 15.287 9.721 20.048 -10.247 2.292 0.952 OAD 684 16 684 CAE CAE C 0 1 Y N N 24.633 4.902 16.102 1.920 -3.930 1.926 CAE 684 17 684 CAF CAF C 0 1 Y N N 24.375 4.449 14.808 2.033 -2.769 2.536 CAF 684 18 684 CAG CAG C 0 1 Y N N 17.815 5.498 13.979 -2.908 0.588 0.458 CAG 684 19 684 CAH CAH C 0 1 Y N N 23.775 5.803 16.727 1.336 -3.996 0.576 CAH 684 20 684 CAI CAI C 0 1 Y N N 23.235 4.890 14.116 1.568 -1.540 1.873 CAI 684 21 684 CAJ CAJ C 0 1 Y N N 19.153 5.561 13.611 -1.604 0.543 0.609 CAJ 684 22 684 CAK CAK C 0 1 N N N 21.874 7.109 16.781 0.361 -2.957 -1.372 CAK 684 23 684 CAL CAL C 0 1 N N N 20.496 7.270 16.642 -0.629 -2.235 -1.780 CAL 684 24 684 CAN CAN C 0 1 Y N N 18.334 6.583 16.069 -2.846 -1.204 -1.153 CAN 684 25 684 CAO CAO C 0 1 N N N 15.388 7.432 17.426 -7.131 0.552 -0.177 CAO 684 26 684 CAP CAP C 0 1 N N N 15.861 6.041 17.008 -5.637 0.660 0.134 CAP 684 27 684 CAQ CAQ C 0 1 N N N 16.020 7.851 18.760 -7.901 1.585 0.648 CAQ 684 28 684 OAW OAW O 0 1 N N N 16.076 5.933 15.561 -4.918 -0.305 -0.636 OAW 684 29 684 CAX CAX C 0 1 N N N 14.977 8.596 19.589 -9.372 1.478 0.341 CAX 684 30 684 CBA CBA C 0 1 Y N N 17.400 6.019 15.208 -3.566 -0.341 -0.476 CBA 684 31 684 CBC CBC C 0 1 Y N N 22.657 6.239 16.024 0.925 -2.895 -0.018 CBC 684 32 684 CBD CBD C 0 1 Y N N 19.683 6.639 15.696 -1.376 -1.254 -0.988 CBD 684 33 684 CBF CBF C 0 1 Y N N 22.384 5.794 14.733 1.038 -1.599 0.667 CBF 684 34 684 CBG CBG C 0 1 Y N N 20.075 6.149 14.480 -0.792 -0.432 -0.151 CBG 684 35 684 HN2 HN2 H 0 1 N N N 18.338 12.934 9.441 9.042 1.246 0.439 HN2 684 36 684 HN2A HN2A H 0 0 N N N 18.858 12.575 7.935 8.765 2.873 0.754 HN2A 684 37 684 HN4 HN4 H 0 1 N N N 19.201 7.963 7.154 4.514 4.728 0.442 HN4 684 38 684 HN4A HN4A H 0 0 N N N 20.495 7.466 8.018 3.203 3.771 0.007 HN4A 684 39 684 H7 H7 H 0 1 N N N 21.064 8.898 13.811 3.308 -1.991 -1.258 H7 684 40 684 H9 H9 H 0 1 N N N 20.948 5.584 12.022 0.891 0.702 -1.682 H9 684 41 684 H9A H9A H 0 1 N N N 22.518 6.455 12.328 1.204 -1.042 -1.856 H9A 684 42 684 HOAD HOAD H 0 0 N N N 14.529 10.113 20.466 -11.180 2.186 0.723 HOAD 684 43 684 HAE HAE H 0 1 N N N 25.509 4.549 16.626 2.256 -4.832 2.415 HAE 684 44 684 HAF HAF H 0 1 N N N 25.055 3.756 14.336 2.468 -2.718 3.524 HAF 684 45 684 HAG HAG H 0 1 N N N 17.094 5.046 13.314 -3.494 1.302 1.017 HAG 684 46 684 HAH HAH H 0 1 N N N 23.972 6.153 17.729 1.244 -4.947 0.073 HAH 684 47 684 HAI HAI H 0 1 N N N 23.025 4.531 13.119 1.660 -0.588 2.376 HAI 684 48 684 HAJ HAJ H 0 1 N N N 19.477 5.159 12.662 -1.121 1.224 1.294 HAJ 684 49 684 HAK HAK H 0 1 N N N 22.373 7.704 17.532 0.802 -3.652 -2.072 HAK 684 50 684 HAL HAL H 0 1 N N N 20.011 7.946 17.330 -0.937 -2.367 -2.807 HAL 684 51 684 HAN HAN H 0 1 N N N 18.020 6.977 17.024 -3.331 -1.885 -1.837 HAN 684 52 684 HAO HAO H 0 1 N N N 15.678 8.156 16.650 -7.296 0.738 -1.238 HAO 684 53 684 HAOA HAOA H 0 0 N N N 14.294 7.419 17.538 -7.483 -0.449 0.074 HAOA 684 54 684 HAP HAP H 0 1 N N N 16.812 5.828 17.519 -5.286 1.661 -0.117 HAP 684 55 684 HAPA HAPA H 0 0 N N N 15.094 5.309 17.302 -5.473 0.474 1.196 HAPA 684 56 684 HAQ HAQ H 0 1 N N N 16.358 6.958 19.306 -7.737 1.398 1.709 HAQ 684 57 684 HAQA HAQA H 0 0 N N N 16.881 8.509 18.571 -7.549 2.586 0.396 HAQA 684 58 # # 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 684 C2 N1 DOUB Y N 1 684 N1 C8A SING Y N 2 684 N3 C2 SING Y N 3 684 N2 C2 SING N N 4 684 N2 HN2 SING N N 5 684 N2 HN2A SING N N 6 684 N3 C4 DOUB Y N 7 684 N4 C4 SING N N 8 684 C4 C4A SING Y N 9 684 N4 HN4 SING N N 10 684 N4 HN4A SING N N 11 684 C4A N5 DOUB Y N 12 684 N5 C6 SING Y N 13 684 C6 C9 SING N N 14 684 C6 C7 DOUB Y N 15 684 N8 C7 SING Y N 16 684 C7 H7 SING N N 17 684 C8A N8 DOUB Y N 18 684 C9 N10 SING N N 19 684 C9 H9 SING N N 20 684 C9 H9A SING N N 21 684 N10 CBG SING N N 22 684 N10 CBF SING N N 23 684 C4A C8A SING Y N 24 684 CAX OAC DOUB N N 25 684 CAX OAD SING N N 26 684 OAD HOAD SING N N 27 684 CAF CAE DOUB Y N 28 684 CAE CAH SING Y N 29 684 CAE HAE SING N N 30 684 CAI CAF SING Y N 31 684 CAF HAF SING N N 32 684 CAJ CAG DOUB Y N 33 684 CAG CBA SING Y N 34 684 CAG HAG SING N N 35 684 CBC CAH DOUB Y N 36 684 CAH HAH SING N N 37 684 CAI CBF DOUB Y N 38 684 CAI HAI SING N N 39 684 CAJ CBG SING Y N 40 684 CAJ HAJ SING N N 41 684 CBC CAK SING N N 42 684 CAL CAK DOUB N N 43 684 CAK HAK SING N N 44 684 CBD CAL SING N N 45 684 CAL HAL SING N N 46 684 CBA CAN DOUB Y N 47 684 CBD CAN SING Y N 48 684 CAN HAN SING N N 49 684 CAP CAO SING N N 50 684 CAO CAQ SING N N 51 684 CAO HAO SING N N 52 684 CAO HAOA SING N N 53 684 OAW CAP SING N N 54 684 CAP HAP SING N N 55 684 CAP HAPA SING N N 56 684 CAQ CAX SING N N 57 684 CAQ HAQ SING N N 58 684 CAQ HAQA SING N N 59 684 CBA OAW SING N N 60 684 CBF CBC SING Y N 61 684 CBG CBD DOUB Y N 62 # # 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 684 SMILES ACDLabs 12.01 "O=C(O)CCCOc3cc2C=Cc1c(cccc1)N(c2cc3)Cc4nc5c(nc4)nc(nc5N)N" 684 SMILES_CANONICAL CACTVS 3.370 "Nc1nc(N)c2nc(CN3c4ccccc4C=Cc5cc(OCCCC(O)=O)ccc35)cnc2n1" 684 SMILES CACTVS 3.370 "Nc1nc(N)c2nc(CN3c4ccccc4C=Cc5cc(OCCCC(O)=O)ccc35)cnc2n1" 684 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "c1ccc2c(c1)C=Cc3cc(ccc3N2Cc4cnc5c(n4)c(nc(n5)N)N)OCCCC(=O)O" 684 SMILES "OpenEye OEToolkits" 1.7.2 "c1ccc2c(c1)C=Cc3cc(ccc3N2Cc4cnc5c(n4)c(nc(n5)N)N)OCCCC(=O)O" 684 InChI InChI 1.03 "InChI=1S/C25H23N7O3/c26-23-22-24(31-25(27)30-23)28-13-17(29-22)14-32-19-5-2-1-4-15(19)7-8-16-12-18(9-10-20(16)32)35-11-3-6-21(33)34/h1-2,4-5,7-10,12-13H,3,6,11,14H2,(H,33,34)(H4,26,27,28,30,31)" 684 InChIKey InChI 1.03 ORMJWSHZQMNLEH-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 684 "SYSTEMATIC NAME" ACDLabs 12.01 "4-({5-[(2,4-diaminopteridin-6-yl)methyl]-5H-dibenzo[b,f]azepin-2-yl}oxy)butanoic acid" 684 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "4-[11-[[2,4-bis(azanyl)pteridin-6-yl]methyl]benzo[b][1]benzazepin-3-yl]oxybutanoic 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 684 "Create component" 2011-06-02 RCSB 684 "Modify aromatic_flag" 2011-06-04 RCSB 684 "Modify descriptor" 2011-06-04 RCSB 684 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 684 _pdbx_chem_comp_synonyms.name PT684 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##