data_NJD # _chem_comp.id NJD _chem_comp.name "N-(1H-indazol-5-yl)-N'-[2-(1H-indol-3-yl)ethyl]-6-methoxy-1,3,5-triazine-2,4-diamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H20 N8 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-11-18 _chem_comp.pdbx_modified_date 2014-05-16 _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 400.437 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NJD _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 4NJD _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 NJD CAJ CAJ C 0 1 Y N N -20.956 -3.075 15.093 -5.349 1.343 -0.720 CAJ NJD 1 NJD CBA CBA C 0 1 Y N N -21.939 -3.367 15.977 -6.577 0.673 -0.674 CBA NJD 2 NJD CAH CAH C 0 1 Y N N -22.412 -4.530 16.426 -7.866 0.875 -1.329 CAH NJD 3 NJD NAM NAM N 0 1 Y N N -23.414 -4.296 17.282 -8.674 -0.059 -0.915 NAM NJD 4 NJD NAT NAT N 0 1 Y N N -23.534 -2.937 17.385 -8.015 -0.897 -0.009 NAT NJD 5 NJD CBB CBB C 0 1 Y N N -22.640 -2.386 16.602 -6.724 -0.460 0.149 CBB NJD 6 NJD CAG CAG C 0 1 Y N N -22.399 -1.106 16.366 -5.645 -0.902 0.910 CAG NJD 7 NJD CAD CAD C 0 1 Y N N -21.413 -0.723 15.470 -4.453 -0.240 0.857 CAD NJD 8 NJD CAV CAV C 0 1 Y N N -20.672 -1.702 14.799 -4.294 0.879 0.039 CAV NJD 9 NJD NAR NAR N 0 1 N N N -19.748 -1.230 13.906 -3.061 1.543 -0.002 NAR NJD 10 NJD CAY CAY C 0 1 Y N N -19.031 -1.992 13.068 -1.887 0.829 0.135 CAY NJD 11 NJD NAN NAN N 0 1 Y N N -19.160 -3.305 12.967 -0.724 1.469 0.203 NAN NJD 12 NJD NAP NAP N 0 1 Y N N -18.110 -1.390 12.308 -1.921 -0.498 0.204 NAP NJD 13 NJD CAZ CAZ C 0 1 Y N N -17.343 -2.061 11.451 -0.792 -1.185 0.335 CAZ NJD 14 NJD OAU OAU O 0 1 N N N -16.419 -1.380 10.712 -0.827 -2.536 0.405 OAU NJD 15 NJD CAA CAA C 0 1 N N N -16.842 -0.008 10.504 -2.112 -3.157 0.332 CAA NJD 16 NJD NAO NAO N 0 1 Y N N -17.468 -3.401 11.358 0.370 -0.548 0.397 NAO NJD 17 NJD CAX CAX C 0 1 Y N N -18.355 -4.024 12.140 0.405 0.780 0.334 CAX NJD 18 NJD NAQ NAQ N 0 1 N N N -18.553 -5.351 12.082 1.614 1.443 0.398 NAQ NJD 19 NJD CAK CAK C 0 1 N N N -19.986 -5.701 11.865 2.859 0.683 0.535 CAK NJD 20 NJD CAL CAL C 0 1 N N N -20.155 -7.092 12.147 4.044 1.651 0.582 CAL NJD 21 NJD CAW CAW C 0 1 Y N N -21.301 -7.412 13.051 5.325 0.869 0.724 CAW NJD 22 NJD CBD CBD C 0 1 Y N N -21.333 -8.654 13.518 6.109 0.277 -0.363 CBD NJD 23 NJD CAF CAF C 0 1 Y N N -20.469 -9.667 13.321 5.964 0.231 -1.751 CAF NJD 24 NJD CAC CAC C 0 1 Y N N -20.695 -10.899 13.955 6.895 -0.421 -2.509 CAC NJD 25 NJD CAB CAB C 0 1 Y N N -21.841 -10.973 14.780 7.985 -1.039 -1.910 CAB NJD 26 NJD CAE CAE C 0 1 Y N N -22.682 -9.853 14.930 8.147 -1.005 -0.542 CAE NJD 27 NJD CBC CBC C 0 1 Y N N -22.415 -8.707 14.299 7.211 -0.347 0.249 CBC NJD 28 NJD NAS NAS N 0 1 Y N N -23.035 -7.488 14.262 7.093 -0.142 1.605 NAS NJD 29 NJD CAI CAI C 0 1 Y N N -22.328 -6.683 13.465 5.967 0.589 1.869 CAI NJD 30 NJD H1 H1 H 0 1 N N N -20.395 -3.865 14.617 -5.227 2.213 -1.349 H1 NJD 31 NJD H2 H2 H 0 1 N N N -22.045 -5.506 16.144 -8.107 1.660 -2.031 H2 NJD 32 NJD H4 H4 H 0 1 N N N -22.977 -0.351 16.878 -5.752 -1.770 1.544 H4 NJD 33 NJD H5 H5 H 0 1 N N N -21.218 0.324 15.291 -3.621 -0.590 1.451 H5 NJD 34 NJD H6 H6 H 0 1 N N N -19.596 -0.242 13.877 -3.033 2.505 -0.126 H6 NJD 35 NJD H7 H7 H 0 1 N N N -16.086 0.523 9.908 -2.586 -2.900 -0.616 H7 NJD 36 NJD H8 H8 H 0 1 N N N -17.803 0.002 9.970 -1.998 -4.238 0.400 H8 NJD 37 NJD H9 H9 H 0 1 N N N -16.958 0.491 11.477 -2.733 -2.804 1.156 H9 NJD 38 NJD H10 H10 H 0 1 N N N -18.249 -5.759 12.943 1.640 2.411 0.352 H10 NJD 39 NJD H11 H11 H 0 1 N N N -20.621 -5.105 12.538 2.830 0.100 1.456 H11 NJD 40 NJD H12 H12 H 0 1 N N N -20.265 -5.496 10.821 2.972 0.013 -0.316 H12 NJD 41 NJD H13 H13 H 0 1 N N N -20.313 -7.618 11.194 4.074 2.234 -0.338 H13 NJD 42 NJD H14 H14 H 0 1 N N N -19.233 -7.460 12.620 3.932 2.321 1.434 H14 NJD 43 NJD H15 H15 H 0 1 N N N -19.609 -9.533 12.681 5.119 0.709 -2.223 H15 NJD 44 NJD H16 H16 H 0 1 N N N -20.032 -11.741 13.820 6.782 -0.456 -3.582 H16 NJD 45 NJD H17 H17 H 0 1 N N N -22.073 -11.892 15.297 8.712 -1.550 -2.522 H17 NJD 46 NJD H18 H18 H 0 1 N N N -23.554 -9.922 15.564 8.998 -1.489 -0.086 H18 NJD 47 NJD H19 H19 H 0 1 N N N -23.874 -7.242 14.748 7.718 -0.464 2.274 H19 NJD 48 NJD H20 H20 H 0 1 N N N -22.546 -5.656 13.211 5.642 0.893 2.853 H20 NJD 49 NJD H3 H3 H 0 1 N N N -24.191 -2.448 17.959 -8.408 -1.665 0.435 H3 NJD 50 # 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 NJD CAA OAU SING N N 1 NJD OAU CAZ SING N N 2 NJD NAO CAZ DOUB Y N 3 NJD NAO CAX SING Y N 4 NJD CAZ NAP SING Y N 5 NJD CAK NAQ SING N N 6 NJD CAK CAL SING N N 7 NJD NAQ CAX SING N N 8 NJD CAX NAN DOUB Y N 9 NJD CAL CAW SING N N 10 NJD NAP CAY DOUB Y N 11 NJD NAN CAY SING Y N 12 NJD CAW CAI DOUB Y N 13 NJD CAW CBD SING Y N 14 NJD CAY NAR SING N N 15 NJD CAF CBD SING Y N 16 NJD CAF CAC DOUB Y N 17 NJD CAI NAS SING Y N 18 NJD CBD CBC DOUB Y N 19 NJD NAR CAV SING N N 20 NJD CAC CAB SING Y N 21 NJD NAS CBC SING Y N 22 NJD CBC CAE SING Y N 23 NJD CAB CAE DOUB Y N 24 NJD CAV CAJ DOUB Y N 25 NJD CAV CAD SING Y N 26 NJD CAJ CBA SING Y N 27 NJD CAD CAG DOUB Y N 28 NJD CBA CAH SING Y N 29 NJD CBA CBB DOUB Y N 30 NJD CAG CBB SING Y N 31 NJD CAH NAM DOUB Y N 32 NJD CBB NAT SING Y N 33 NJD NAM NAT SING Y N 34 NJD CAJ H1 SING N N 35 NJD CAH H2 SING N N 36 NJD CAG H4 SING N N 37 NJD CAD H5 SING N N 38 NJD NAR H6 SING N N 39 NJD CAA H7 SING N N 40 NJD CAA H8 SING N N 41 NJD CAA H9 SING N N 42 NJD NAQ H10 SING N N 43 NJD CAK H11 SING N N 44 NJD CAK H12 SING N N 45 NJD CAL H13 SING N N 46 NJD CAL H14 SING N N 47 NJD CAF H15 SING N N 48 NJD CAC H16 SING N N 49 NJD CAB H17 SING N N 50 NJD CAE H18 SING N N 51 NJD NAS H19 SING N N 52 NJD CAI H20 SING N N 53 NJD NAT H3 SING N N 54 # 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 NJD SMILES ACDLabs 12.01 "n2cc1cc(ccc1n2)Nc3nc(nc(OC)n3)NCCc5c4ccccc4nc5" NJD InChI InChI 1.03 "InChI=1S/C21H20N8O/c1-30-21-27-19(22-9-8-13-11-23-18-5-3-2-4-16(13)18)26-20(28-21)25-15-6-7-17-14(10-15)12-24-29-17/h2-7,10-12,23H,8-9H2,1H3,(H,24,29)(H2,22,25,26,27,28)" NJD InChIKey InChI 1.03 NSJQROISOSHTBB-UHFFFAOYSA-N NJD SMILES_CANONICAL CACTVS 3.385 "COc1nc(NCCc2c[nH]c3ccccc23)nc(Nc4ccc5[nH]ncc5c4)n1" NJD SMILES CACTVS 3.385 "COc1nc(NCCc2c[nH]c3ccccc23)nc(Nc4ccc5[nH]ncc5c4)n1" NJD SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "COc1nc(nc(n1)Nc2ccc3c(c2)cn[nH]3)NCCc4c[nH]c5c4cccc5" NJD SMILES "OpenEye OEToolkits" 1.7.6 "COc1nc(nc(n1)Nc2ccc3c(c2)cn[nH]3)NCCc4c[nH]c5c4cccc5" # 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 NJD "SYSTEMATIC NAME" ACDLabs 12.01 "N-(1H-indazol-5-yl)-N'-[2-(1H-indol-3-yl)ethyl]-6-methoxy-1,3,5-triazine-2,4-diamine" NJD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N2-(1H-indazol-5-yl)-N4-[2-(1H-indol-3-yl)ethyl]-6-methoxy-1,3,5-triazine-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 NJD "Create component" 2013-11-18 PDBJ NJD "Initial release" 2014-05-21 RCSB #