data_PMD # _chem_comp.id PMD _chem_comp.name "[N-(2,4-DIAMINOPTERIDIN-6-YL)-METHYL]-DIBENZ[B,F]AZEPINE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H17 N7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2002-01-08 _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 367.407 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PMD _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1KLK _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 PMD C2B C2* C 0 1 Y N N 10.428 2.336 11.653 -0.371 0.432 5.218 C2B PMD 1 PMD C4B C4* C 0 1 Y N N 11.244 3.848 13.341 0.810 -0.645 3.546 C4B PMD 2 PMD C4 C4 C 0 1 Y N N 12.491 3.950 12.656 -0.278 -0.316 2.625 C4 PMD 3 PMD C6B C6* C 0 1 Y N N 14.743 4.759 12.428 -1.261 -0.352 0.562 C6B PMD 4 PMD C7B C7* C 0 1 Y N N 14.866 3.997 11.211 -2.350 0.360 1.062 C7B PMD 5 PMD C8 C8 C 0 1 Y N N 12.642 3.183 11.442 -1.383 0.408 3.138 C8 PMD 6 PMD C9B C9* C 0 1 N N N 15.990 5.579 12.939 -1.237 -0.756 -0.889 C9B PMD 7 PMD "C0'" "C0'" C 0 1 Y N N 18.161 6.530 12.367 -0.772 -0.008 -3.004 "C0'" PMD 8 PMD "C1'" "C1'" C 0 1 Y N N 18.422 6.266 13.770 -1.568 -1.208 -3.343 "C1'" PMD 9 PMD "C2'" "C2'" C 0 1 Y N N 19.739 6.323 14.283 -1.840 -1.495 -4.595 "C2'" PMD 10 PMD "C3'" "C3'" C 0 1 Y N N 20.817 6.567 13.407 -1.351 -0.617 -5.672 "C3'" PMD 11 PMD "C4'" "C4'" C 0 1 Y N N 20.588 6.799 12.033 -0.641 0.447 -5.373 "C4'" PMD 12 PMD "C5'" "C5'" C 0 1 Y N N 19.280 6.853 11.478 -0.332 0.766 -3.964 "C5'" PMD 13 PMD "C6'" "C6'" C 0 1 N N N 19.195 7.073 9.957 0.475 1.955 -3.671 "C6'" PMD 14 PMD C6 C6 C 0 1 N N N 18.124 7.453 9.221 1.389 2.008 -2.755 C6 PMD 15 PMD "C7'" "C7'" C 0 1 Y N N 16.708 7.749 9.722 1.747 0.887 -1.878 "C7'" PMD 16 PMD "C8'" "C8'" C 0 1 Y N N 15.866 8.481 8.809 3.170 0.673 -1.545 "C8'" PMD 17 PMD "C9'" "C9'" C 0 1 Y N N 14.522 8.814 9.137 3.527 -0.323 -0.766 "C9'" PMD 18 PMD "CA'" "'C10" C 0 1 Y N N 13.965 8.402 10.379 2.500 -1.230 -0.224 "CA'" PMD 19 PMD "CB'" "'C11" C 0 1 Y N N 14.731 7.604 11.261 1.235 -1.037 -0.519 "CB'" PMD 20 PMD "CC'" "'C12" C 0 1 Y N N 16.106 7.249 10.972 0.833 0.084 -1.394 "CC'" PMD 21 PMD "N1'" N1* N 0 1 Y N N 11.608 2.418 10.974 -1.380 0.750 4.433 "N1'" PMD 22 PMD "N2'" N2* N 0 1 N N N 9.443 1.544 11.179 -0.426 0.818 6.544 "N2'" PMD 23 PMD "N3'" N3* N 0 1 Y N N 10.256 3.051 12.808 0.695 -0.245 4.804 "N3'" PMD 24 PMD "N4'" N4* N 0 1 N N N 11.027 4.525 14.489 1.916 -1.347 3.120 "N4'" PMD 25 PMD "N5'" N5* N 0 1 Y N N 13.560 4.717 13.126 -0.254 -0.674 1.345 "N5'" PMD 26 PMD "N8'" N8* N 0 1 Y N N 13.821 3.244 10.754 -2.394 0.724 2.326 "N8'" PMD 27 PMD "N0'" "N0'" N 0 1 N N N 16.834 6.241 11.821 -0.514 0.257 -1.668 "N0'" PMD 28 PMD "H7'1" 1H7* H 0 0 N N N 15.792 4.021 10.655 -3.167 0.616 0.404 "H7'1" PMD 29 PMD "H9'1" 1H9* H 0 0 N N N 16.651 4.860 13.446 -0.734 -1.718 -0.989 "H9'1" PMD 30 PMD "H9'2" 2H9* H 0 0 N N N 15.619 6.379 13.597 -2.258 -0.840 -1.260 "H9'2" PMD 31 PMD "H1'1" "1H1'" H 0 0 N N N 17.602 6.023 14.429 -1.928 -1.853 -2.555 "H1'1" PMD 32 PMD "H2'1" "1H2'" H 0 0 N N N 19.918 6.181 15.339 -2.421 -2.373 -4.835 "H2'1" PMD 33 PMD "H3'1" "1H3'" H 0 0 N N N 21.827 6.577 13.790 -1.575 -0.847 -6.703 "H3'1" PMD 34 PMD "H4'1" "1H4'" H 0 0 N N N 21.437 6.940 11.380 -0.281 1.091 -6.161 "H4'1" PMD 35 PMD "H6'1" "1H6'" H 0 0 N N N 20.108 6.902 9.406 0.297 2.844 -4.257 "H6'1" PMD 36 PMD H61 1H6 H 0 1 N N N 18.287 7.560 8.159 1.922 2.938 -2.629 H61 PMD 37 PMD "H8'1" "1H8'" H 0 0 N N N 16.265 8.784 7.852 3.922 1.339 -1.943 "H8'1" PMD 38 PMD H9B "1H9'" H 0 1 N N N 13.923 9.382 8.440 4.568 -0.477 -0.525 H9B PMD 39 PMD "H10'" "'H10" H 0 0 N N N 12.961 8.697 10.648 2.788 -2.052 0.414 "H10'" PMD 40 PMD "H11'" "'H11" H 0 0 N N N 14.278 7.249 12.175 0.484 -1.704 -0.121 "H11'" PMD 41 PMD HN21 1HN2 H 0 0 N N N 9.499 0.992 10.347 0.300 0.594 7.145 HN21 PMD 42 PMD HN22 2HN2 H 0 0 N N N 8.649 1.592 11.785 -1.191 1.317 6.872 HN22 PMD 43 PMD HN41 1HN4 H 0 0 N N N 10.183 4.509 15.026 2.661 -1.493 3.725 HN41 PMD 44 PMD HN42 2HN4 H 0 0 N N N 11.851 5.045 14.713 1.951 -1.696 2.216 HN42 PMD 45 # 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 PMD C2B "N1'" DOUB Y N 1 PMD C2B "N2'" SING N N 2 PMD C2B "N3'" SING Y N 3 PMD C4B C4 SING Y N 4 PMD C4B "N3'" DOUB Y N 5 PMD C4B "N4'" SING N N 6 PMD C4 C8 DOUB Y N 7 PMD C4 "N5'" SING Y N 8 PMD C6B C7B SING Y N 9 PMD C6B C9B SING N N 10 PMD C6B "N5'" DOUB Y N 11 PMD C7B "N8'" DOUB Y N 12 PMD C7B "H7'1" SING N N 13 PMD C8 "N1'" SING Y N 14 PMD C8 "N8'" SING Y N 15 PMD C9B "N0'" SING N N 16 PMD C9B "H9'1" SING N N 17 PMD C9B "H9'2" SING N N 18 PMD "C0'" "C1'" DOUB Y N 19 PMD "C0'" "C5'" SING Y N 20 PMD "C0'" "N0'" SING N N 21 PMD "C1'" "C2'" SING Y N 22 PMD "C1'" "H1'1" SING N N 23 PMD "C2'" "C3'" DOUB Y N 24 PMD "C2'" "H2'1" SING N N 25 PMD "C3'" "C4'" SING Y N 26 PMD "C3'" "H3'1" SING N N 27 PMD "C4'" "C5'" DOUB Y N 28 PMD "C4'" "H4'1" SING N N 29 PMD "C5'" "C6'" SING N N 30 PMD "C6'" C6 DOUB N N 31 PMD "C6'" "H6'1" SING N N 32 PMD C6 "C7'" SING N N 33 PMD C6 H61 SING N N 34 PMD "C7'" "C8'" DOUB Y N 35 PMD "C7'" "CC'" SING Y N 36 PMD "C8'" "C9'" SING Y N 37 PMD "C8'" "H8'1" SING N N 38 PMD "C9'" "CA'" DOUB Y N 39 PMD "C9'" H9B SING N N 40 PMD "CA'" "CB'" SING Y N 41 PMD "CA'" "H10'" SING N N 42 PMD "CB'" "CC'" DOUB Y N 43 PMD "CB'" "H11'" SING N N 44 PMD "CC'" "N0'" SING N N 45 PMD "N2'" HN21 SING N N 46 PMD "N2'" HN22 SING N N 47 PMD "N4'" HN41 SING N N 48 PMD "N4'" HN42 SING N N 49 # 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 PMD SMILES ACDLabs 10.04 "n1cc(nc2c1nc(nc2N)N)CN5c3ccccc3C=Cc4c5cccc4" PMD SMILES_CANONICAL CACTVS 3.341 "Nc1nc(N)c2nc(CN3c4ccccc4C=Cc5ccccc35)cnc2n1" PMD SMILES CACTVS 3.341 "Nc1nc(N)c2nc(CN3c4ccccc4C=Cc5ccccc35)cnc2n1" PMD SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)C=Cc3ccccc3N2Cc4cnc5c(n4)c(nc(n5)N)N" PMD SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)C=Cc3ccccc3N2Cc4cnc5c(n4)c(nc(n5)N)N" PMD InChI InChI 1.03 "InChI=1S/C21H17N7/c22-19-18-20(27-21(23)26-19)24-11-15(25-18)12-28-16-7-3-1-5-13(16)9-10-14-6-2-4-8-17(14)28/h1-11H,12H2,(H4,22,23,24,26,27)" PMD InChIKey InChI 1.03 NXCCIJQEAKMFGW-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 PMD "SYSTEMATIC NAME" ACDLabs 10.04 "6-(5H-dibenzo[b,f]azepin-5-ylmethyl)pteridine-2,4-diamine" PMD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "6-(benzo[b][1]benzazepin-11-ylmethyl)pteridine-2,4-diamine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site PMD "Create component" 2002-01-08 RCSB PMD "Modify descriptor" 2011-06-04 RCSB #