data_33M # _chem_comp.id 33M _chem_comp.name "N~6~-methyl-N~6~-(naphthalen-1-yl)pyrido[2,3-d]pyrimidine-2,4,6-triamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H16 N6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-06-12 _chem_comp.pdbx_modified_date 2015-06-05 _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 316.360 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 33M _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 4QJZ _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 33M CAL CAL C 0 1 Y N N 12.270 0.611 13.235 1.404 -1.185 0.261 CAL 33M 1 33M C5 C5 C 0 1 Y N N 11.466 -0.507 12.971 2.573 -0.427 0.123 C5 33M 2 33M C6 C6 C 0 1 Y N N 10.312 -0.870 13.751 3.831 -0.898 0.572 C6 33M 3 33M NAC NAC N 0 1 N N N 9.962 -0.120 14.784 3.952 -2.135 1.168 NAC 33M 4 33M N1 N1 N 0 1 Y N N 9.551 -1.938 13.428 4.890 -0.118 0.404 N1 33M 5 33M C2 C2 C 0 1 Y N N 9.935 -2.742 12.395 4.783 1.076 -0.171 C2 33M 6 33M NAB NAB N 0 1 N N N 9.234 -3.832 11.993 5.924 1.843 -0.318 NAB 33M 7 33M N3 N3 N 0 1 Y N N 11.060 -2.447 11.685 3.636 1.561 -0.607 N3 33M 8 33M C4 C4 C 0 1 Y N N 11.815 -1.352 11.915 2.505 0.851 -0.484 C4 33M 9 33M NAM NAM N 0 1 Y N N 12.884 -1.142 11.103 1.335 1.322 -0.917 NAM 33M 10 33M CAK CAK C 0 1 Y N N 13.681 -0.038 11.372 0.228 0.626 -0.796 CAK 33M 11 33M CAR CAR C 0 1 Y N N 13.398 0.862 12.391 0.220 -0.644 -0.214 CAR 33M 12 33M NAX NAX N 0 1 N N N 14.210 1.951 12.562 -0.977 -1.359 -0.101 NAX 33M 13 33M CAA CAA C 0 1 N N N 13.918 2.891 13.715 -0.980 -2.690 0.511 CAA 33M 14 33M CAS CAS C 0 1 Y N N 15.276 2.197 11.700 -2.166 -0.805 -0.569 CAS 33M 15 33M CAV CAV C 0 1 Y N N 15.024 2.716 10.408 -2.968 -0.015 0.283 CAV 33M 16 33M CAJ CAJ C 0 1 Y N N 13.705 3.028 9.954 -2.596 0.229 1.614 CAJ 33M 17 33M CAE CAE C 0 1 Y N N 13.445 3.514 8.676 -3.393 0.997 2.407 CAE 33M 18 33M CAD CAD C 0 1 Y N N 14.543 3.734 7.807 -4.576 1.546 1.916 CAD 33M 19 33M CAH CAH C 0 1 Y N N 15.863 3.469 8.233 -4.969 1.331 0.631 CAH 33M 20 33M CAT CAT C 0 1 Y N N 16.119 2.964 9.529 -4.171 0.543 -0.217 CAT 33M 21 33M CAI CAI C 0 1 Y N N 17.444 2.680 9.906 -4.544 0.300 -1.550 CAI 33M 22 33M CAF CAF C 0 1 Y N N 17.673 2.137 11.186 -3.752 -0.466 -2.349 CAF 33M 23 33M CAG CAG C 0 1 Y N N 16.594 1.946 12.107 -2.569 -1.019 -1.871 CAG 33M 24 33M H1 H1 H 0 1 N N N 12.042 1.270 14.060 1.425 -2.163 0.719 H1 33M 25 33M H2 H2 H 0 1 N N N 9.128 -0.487 15.195 3.169 -2.695 1.285 H2 33M 26 33M H3 H3 H 0 1 N N N 10.697 -0.123 15.462 4.819 -2.445 1.472 H3 33M 27 33M H4 H4 H 0 1 N N N 9.688 -4.250 11.206 6.779 1.506 -0.005 H4 33M 28 33M H5 H5 H 0 1 N N N 9.189 -4.494 12.741 5.871 2.717 -0.734 H5 33M 29 33M H6 H6 H 0 1 N N N 14.558 0.128 10.764 -0.699 1.044 -1.160 H6 33M 30 33M H7 H7 H 0 1 N N N 13.044 2.526 14.274 -1.146 -2.597 1.584 H7 33M 31 33M H8 H8 H 0 1 N N N 14.790 2.932 14.384 -1.776 -3.290 0.071 H8 33M 32 33M H9 H9 H 0 1 N N N 13.709 3.897 13.323 -0.019 -3.174 0.333 H9 33M 33 33M H10 H10 H 0 1 N N N 12.876 2.881 10.630 -1.682 -0.190 2.007 H10 33M 34 33M H11 H11 H 0 1 N N N 12.434 3.718 8.355 -3.104 1.184 3.431 H11 33M 35 33M H12 H12 H 0 1 N N N 14.368 4.108 6.809 -5.191 2.151 2.566 H12 33M 36 33M H13 H13 H 0 1 N N N 16.688 3.654 7.561 -5.888 1.762 0.265 H13 33M 37 33M H14 H14 H 0 1 N N N 18.265 2.873 9.232 -5.459 0.721 -1.939 H14 33M 38 33M H15 H15 H 0 1 N N N 18.676 1.861 11.476 -4.047 -0.647 -3.372 H15 33M 39 33M H16 H16 H 0 1 N N N 16.795 1.609 13.113 -1.956 -1.619 -2.527 H16 33M 40 # 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 33M CAD CAH DOUB Y N 1 33M CAD CAE SING Y N 2 33M CAH CAT SING Y N 3 33M CAE CAJ DOUB Y N 4 33M CAT CAI DOUB Y N 5 33M CAT CAV SING Y N 6 33M CAI CAF SING Y N 7 33M CAJ CAV SING Y N 8 33M CAV CAS DOUB Y N 9 33M NAM CAK DOUB Y N 10 33M NAM C4 SING Y N 11 33M CAF CAG DOUB Y N 12 33M CAK CAR SING Y N 13 33M N3 C4 DOUB Y N 14 33M N3 C2 SING Y N 15 33M CAS CAG SING Y N 16 33M CAS NAX SING N N 17 33M C4 C5 SING Y N 18 33M NAB C2 SING N N 19 33M CAR NAX SING N N 20 33M CAR CAL DOUB Y N 21 33M C2 N1 DOUB Y N 22 33M NAX CAA SING N N 23 33M C5 CAL SING Y N 24 33M C5 C6 DOUB Y N 25 33M N1 C6 SING Y N 26 33M C6 NAC SING N N 27 33M CAL H1 SING N N 28 33M NAC H2 SING N N 29 33M NAC H3 SING N N 30 33M NAB H4 SING N N 31 33M NAB H5 SING N N 32 33M CAK H6 SING N N 33 33M CAA H7 SING N N 34 33M CAA H8 SING N N 35 33M CAA H9 SING N N 36 33M CAJ H10 SING N N 37 33M CAE H11 SING N N 38 33M CAD H12 SING N N 39 33M CAH H13 SING N N 40 33M CAI H14 SING N N 41 33M CAF H15 SING N N 42 33M CAG H16 SING N N 43 # 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 33M SMILES ACDLabs 12.01 "n1cc(cc2c1nc(nc2N)N)N(c4c3ccccc3ccc4)C" 33M InChI InChI 1.03 "InChI=1S/C18H16N6/c1-24(15-8-4-6-11-5-2-3-7-13(11)15)12-9-14-16(19)22-18(20)23-17(14)21-10-12/h2-10H,1H3,(H4,19,20,21,22,23)" 33M InChIKey InChI 1.03 QNASXWBMQABDSW-UHFFFAOYSA-N 33M SMILES_CANONICAL CACTVS 3.385 "CN(c1cnc2nc(N)nc(N)c2c1)c3cccc4ccccc34" 33M SMILES CACTVS 3.385 "CN(c1cnc2nc(N)nc(N)c2c1)c3cccc4ccccc34" 33M SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CN(c1cccc2c1cccc2)c3cc4c(nc(nc4nc3)N)N" 33M SMILES "OpenEye OEToolkits" 1.7.6 "CN(c1cccc2c1cccc2)c3cc4c(nc(nc4nc3)N)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 33M "SYSTEMATIC NAME" ACDLabs 12.01 "N~6~-methyl-N~6~-(naphthalen-1-yl)pyrido[2,3-d]pyrimidine-2,4,6-triamine" 33M "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N6-methyl-N6-naphthalen-1-yl-pyrido[2,3-d]pyrimidine-2,4,6-triamine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 33M "Create component" 2014-06-12 RCSB 33M "Initial release" 2015-06-10 RCSB #