data_DAX # _chem_comp.id DAX _chem_comp.name "5-BROMO-N[2-(DIMETHYLAMINO)ETHYL]-9-AMINOACRIDINE-4-CARBOXAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAD _chem_comp.formula "C18 H21 Br N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 2 _chem_comp.pdbx_initial_date 2002-07-22 _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 389.290 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DAX _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 ? _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 DAX C1 C1 C 0 1 Y N N 12.694 -8.294 20.165 -1.064 -3.793 -0.050 C1 DAX 1 DAX C2 C2 C 0 1 Y N N 12.681 -8.227 21.556 0.277 -4.033 -0.057 C2 DAX 2 DAX C3 C3 C 0 1 Y N N 11.625 -7.551 22.182 1.203 -3.000 -0.047 C3 DAX 3 DAX C4 C4 C 0 1 Y N N 10.570 -6.979 21.509 0.787 -1.675 -0.028 C4 DAX 4 DAX C5 C5 C 0 1 Y N N 8.416 -5.868 17.382 -2.822 1.496 0.024 C5 DAX 5 DAX C6 C6 C 0 1 Y N N 8.379 -5.879 16.014 -4.153 1.779 0.032 C6 DAX 6 DAX C7 C7 C 0 1 Y N N 9.404 -6.480 15.293 -5.105 0.761 0.021 C7 DAX 7 DAX C8 C8 C 0 1 Y N N 10.504 -7.053 15.888 -4.729 -0.547 0.004 C8 DAX 8 DAX C9 C9 C 0 1 Y N N 11.620 -7.598 18.014 -2.944 -2.224 -0.023 C9 DAX 9 DAX N9 N9 N 0 1 N N N 12.628 -8.120 17.273 -3.857 -3.254 -0.033 N9 DAX 10 DAX N10 N10 N 1 1 Y N N 9.632 -6.403 19.394 -1.088 -0.135 -0.002 N10 DAX 11 DAX C11 C11 C 0 1 Y N N 11.670 -7.681 19.417 -1.557 -2.480 -0.031 C11 DAX 12 DAX C12 C12 C 0 1 Y N N 10.564 -7.035 20.078 -0.650 -1.387 -0.013 C12 DAX 13 DAX C13 C13 C 0 1 Y N N 10.555 -7.025 17.271 -3.363 -0.878 -0.004 C13 DAX 14 DAX C14 C14 C 0 1 Y N N 9.512 -6.427 18.052 -2.390 0.155 0.006 C14 DAX 15 DAX CD1 CD1 C 0 1 N N N 9.545 -6.285 22.303 1.772 -0.580 -0.017 CD1 DAX 16 DAX OD1 OD1 O 0 1 N N N 8.899 -5.663 21.427 1.399 0.574 -0.106 OD1 DAX 17 DAX ND1 ND1 N 0 1 N N N 9.782 -5.720 23.455 3.086 -0.857 0.093 ND1 DAX 18 DAX BR BR BR 0 0 N N N 6.900 -5.127 18.278 -1.555 2.900 0.038 BR DAX 19 DAX CD2 CD2 C 0 1 N N N 10.740 -5.913 24.469 4.066 0.232 0.104 CD2 DAX 20 DAX CD3 CD3 C 0 1 N N N 10.909 -4.530 25.156 5.474 -0.350 0.236 CD3 DAX 21 DAX ND2 ND2 N 1 1 N N N 11.267 -5.000 26.513 6.457 0.742 0.247 ND2 DAX 22 DAX CD7 CD7 C 0 1 N N N 11.434 -6.495 26.279 7.797 0.193 0.494 CD7 DAX 23 DAX CD8 CD8 C 0 1 N N N 12.565 -4.486 26.920 6.440 1.429 -1.051 CD8 DAX 24 DAX H1 H1 H 0 1 N N N 13.512 -8.830 19.657 -1.755 -4.623 -0.059 H1 DAX 25 DAX H2 H2 H 0 1 N N N 13.485 -8.696 22.146 0.628 -5.054 -0.072 H2 DAX 26 DAX H3 H3 H 0 1 N N N 11.624 -7.463 23.281 2.259 -3.229 -0.054 H3 DAX 27 DAX H6 H6 H 0 1 N N N 7.528 -5.406 15.495 -4.477 2.809 0.046 H6 DAX 28 DAX H7 H7 H 0 1 N N N 9.341 -6.503 14.192 -6.155 1.013 0.027 H7 DAX 29 DAX H8 H8 H 0 1 N N N 11.305 -7.512 15.285 -5.476 -1.327 -0.005 H8 DAX 30 DAX H91 1H9 H 0 1 N N N 12.591 -8.059 16.255 -3.551 -4.174 -0.046 H91 DAX 31 DAX H92 2H9 H 0 1 N N N 12.750 -9.098 17.535 -4.808 -3.060 -0.028 H92 DAX 32 DAX H10 H10 H 0 1 N N N 8.960 -5.860 19.937 -0.444 0.590 0.006 H10 DAX 33 DAX HD1 HD1 H 0 1 N N N 9.085 -4.987 23.588 3.384 -1.778 0.164 HD1 DAX 34 DAX HD21 1HD2 H 0 0 N N N 10.482 -6.735 25.176 3.865 0.893 0.947 HD21 DAX 35 DAX HD22 2HD2 H 0 0 N N N 11.697 -6.349 24.101 3.992 0.797 -0.826 HD22 DAX 36 DAX HD31 1HD3 H 0 0 N N N 11.620 -3.819 24.673 5.675 -1.011 -0.607 HD31 DAX 37 DAX HD32 2HD3 H 0 0 N N N 10.042 -3.831 25.085 5.548 -0.915 1.166 HD32 DAX 38 DAX HD2 HD2 H 0 1 N N N 10.586 -4.721 27.220 6.222 1.398 0.977 HD2 DAX 39 DAX HD71 1HD7 H 0 0 N N N 11.703 -6.849 27.301 8.525 1.004 0.502 HD71 DAX 40 DAX HD72 2HD7 H 0 0 N N N 10.558 -7.005 25.813 7.809 -0.316 1.458 HD72 DAX 41 DAX HD73 3HD7 H 0 0 N N N 12.152 -6.773 25.473 8.050 -0.515 -0.294 HD73 DAX 42 DAX HD81 1HD8 H 0 0 N N N 12.834 -4.840 27.942 5.446 1.836 -1.235 HD81 DAX 43 DAX HD82 2HD8 H 0 0 N N N 13.357 -4.736 26.176 7.169 2.239 -1.043 HD82 DAX 44 DAX HD83 3HD8 H 0 0 N N N 12.607 -3.374 26.846 6.694 0.720 -1.840 HD83 DAX 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 DAX C1 C2 DOUB Y N 1 DAX C1 C11 SING Y N 2 DAX C1 H1 SING N N 3 DAX C2 C3 SING Y N 4 DAX C2 H2 SING N N 5 DAX C3 C4 DOUB Y N 6 DAX C3 H3 SING N N 7 DAX C4 C12 SING Y N 8 DAX C4 CD1 SING N N 9 DAX C5 C6 DOUB Y N 10 DAX C5 C14 SING Y N 11 DAX C5 BR SING N N 12 DAX C6 C7 SING Y N 13 DAX C6 H6 SING N N 14 DAX C7 C8 DOUB Y N 15 DAX C7 H7 SING N N 16 DAX C8 C13 SING Y N 17 DAX C8 H8 SING N N 18 DAX C9 N9 SING N N 19 DAX C9 C11 SING Y N 20 DAX C9 C13 DOUB Y N 21 DAX N9 H91 SING N N 22 DAX N9 H92 SING N N 23 DAX N10 C12 SING Y N 24 DAX N10 C14 DOUB Y N 25 DAX N10 H10 SING N N 26 DAX C11 C12 DOUB Y N 27 DAX C13 C14 SING Y N 28 DAX CD1 OD1 DOUB N N 29 DAX CD1 ND1 SING N N 30 DAX ND1 CD2 SING N N 31 DAX ND1 HD1 SING N N 32 DAX CD2 CD3 SING N N 33 DAX CD2 HD21 SING N N 34 DAX CD2 HD22 SING N N 35 DAX CD3 ND2 SING N N 36 DAX CD3 HD31 SING N N 37 DAX CD3 HD32 SING N N 38 DAX ND2 CD7 SING N N 39 DAX ND2 CD8 SING N N 40 DAX ND2 HD2 SING N N 41 DAX CD7 HD71 SING N N 42 DAX CD7 HD72 SING N N 43 DAX CD7 HD73 SING N N 44 DAX CD8 HD81 SING N N 45 DAX CD8 HD82 SING N N 46 DAX CD8 HD83 SING N N 47 # 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 DAX SMILES ACDLabs 10.04 "O=C(NCC[NH+](C)C)c1c3c(ccc1)c(c2cccc(Br)c2[nH+]3)N" DAX SMILES_CANONICAL CACTVS 3.341 "C[NH+](C)CCNC(=O)c1cccc2c(N)c3cccc(Br)c3[nH+]c12" DAX SMILES CACTVS 3.341 "C[NH+](C)CCNC(=O)c1cccc2c(N)c3cccc(Br)c3[nH+]c12" DAX SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[NH+](C)CCNC(=O)c1cccc2c1[nH+]c3c(c2N)cccc3Br" DAX SMILES "OpenEye OEToolkits" 1.5.0 "C[NH+](C)CCNC(=O)c1cccc2c1[nH+]c3c(c2N)cccc3Br" DAX InChI InChI 1.03 "InChI=1S/C18H19BrN4O/c1-23(2)10-9-21-18(24)13-7-3-5-11-15(20)12-6-4-8-14(19)17(12)22-16(11)13/h3-8H,9-10H2,1-2H3,(H2,20,22)(H,21,24)/p+2" DAX InChIKey InChI 1.03 NROQPXQSDDINMC-UHFFFAOYSA-P # 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 DAX "SYSTEMATIC NAME" ACDLabs 10.04 "9-amino-4-bromo-5-{[2-(dimethylammonio)ethyl]carbamoyl}acridinium" DAX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[(9-amino-5-bromo-acridin-10-ium-4-yl)carbonylamino]ethyl-dimethyl-azanium" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site DAX "Create component" 2002-07-22 RCSB DAX "Modify descriptor" 2011-06-04 RCSB #