data_7AD # _chem_comp.id 7AD _chem_comp.name "9-AMINO-N-[3-(DIMETHYLAMINO)PROPYL]ACRIDINE-4-CARBOXAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H22 N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2004-01-07 _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 322.404 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7AD _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1RQY _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 7AD C1 C1 C 0 1 Y N N 11.403 23.401 7.811 -1.036 -1.170 -1.482 C1 7AD 1 7AD C2 C2 C 0 1 Y N N 11.592 22.976 6.516 -0.086 -0.968 -0.484 C2 7AD 2 7AD C3 C3 C 0 1 Y N N 10.868 21.908 6.021 0.750 -2.013 -0.114 C3 7AD 3 7AD C4 C4 C 0 1 Y N N 9.927 21.209 6.805 0.634 -3.256 -0.741 C4 7AD 4 7AD C5 C5 C 0 1 Y N N 7.662 20.662 10.878 -1.389 -6.169 -3.895 C5 7AD 5 7AD C6 C6 C 0 1 Y N N 7.409 20.987 12.204 -2.320 -6.435 -4.902 C6 7AD 6 7AD C7 C7 C 0 1 Y N N 8.027 22.079 12.805 -3.189 -5.437 -5.325 C7 7AD 7 7AD C8 C8 C 0 1 Y N N 8.999 22.807 12.126 -3.123 -4.177 -4.739 C8 7AD 8 7AD C9 C9 C 0 1 Y N N 10.269 23.193 10.011 -2.093 -2.657 -3.116 C9 7AD 9 7AD N10 N10 N 0 1 Y N N 8.827 21.074 8.915 -0.392 -4.695 -2.324 N10 7AD 10 7AD C11 C11 C 0 1 Y N N 10.490 22.768 8.673 -1.150 -2.422 -2.111 C11 7AD 11 7AD C12 C12 C 0 1 Y N N 9.758 21.627 8.161 -0.308 -3.484 -1.741 C12 7AD 12 7AD C13 C13 C 0 1 Y N N 9.311 22.489 10.788 -2.185 -3.913 -3.726 C13 7AD 13 7AD C14 C14 C 0 1 Y N N 8.612 21.398 10.164 -1.303 -4.917 -3.293 C14 7AD 14 7AD N1 N1 N 0 1 N N N ? ? ? -2.966 -1.612 -3.522 N1 7AD 15 7AD C10 C10 C 0 1 N N N ? ? ? 1.536 -4.320 -0.315 C10 7AD 16 7AD O1 O1 O 0 1 N N N ? ? ? 1.204 -5.097 0.595 O1 7AD 17 7AD N2 N2 N 0 1 N N N ? ? ? 2.754 -4.423 -0.992 N2 7AD 18 7AD C15 C15 C 0 1 N N N ? ? ? 3.743 -5.437 -0.703 C15 7AD 19 7AD C16 C16 C 0 1 N N N ? ? ? 3.544 -6.703 -1.533 C16 7AD 20 7AD C17 C17 C 0 1 N N N ? ? ? 3.595 -6.465 -3.041 C17 7AD 21 7AD N3 N3 N 0 1 N N N ? ? ? 3.429 -7.677 -3.797 N3 7AD 22 7AD C18 C18 C 0 1 N N N ? ? ? 3.466 -7.415 -5.244 C18 7AD 23 7AD C19 C19 C 0 1 N N N ? ? ? 2.169 -8.355 -3.453 C19 7AD 24 7AD H1 H1 H 0 1 N N N 11.971 24.244 8.175 -1.676 -0.333 -1.750 H1 7AD 25 7AD H2 H2 H 0 1 N N N 12.309 23.479 5.884 0.000 0.000 0.000 H2 7AD 26 7AD H3 H3 H 0 1 N N N 11.028 21.598 4.999 1.491 -1.853 0.665 H3 7AD 27 7AD H5 H5 H 0 1 N N N 7.131 19.850 10.404 -0.719 -6.968 -3.581 H5 7AD 28 7AD H6 H6 H 0 1 N N N 6.722 20.383 12.778 -2.363 -7.422 -5.353 H6 7AD 29 7AD H7 H7 H 0 1 N N N 7.749 22.365 13.809 -3.914 -5.639 -6.108 H7 7AD 30 7AD H8 H8 H 0 1 N N N 9.514 23.615 12.623 -3.815 -3.416 -5.091 H8 7AD 31 7AD HN11 1HN1 H 0 0 N N N ? ? ? -3.450 -1.096 -2.822 HN11 7AD 32 7AD HN12 2HN1 H 0 0 N N N ? ? ? -3.142 -1.487 -4.493 HN12 7AD 33 7AD HN2 HN2 H 0 1 N N N ? ? ? 2.946 -3.800 -1.770 HN2 7AD 34 7AD H151 1H15 H 0 0 N N N ? ? ? 3.699 -5.650 0.370 H151 7AD 35 7AD H152 2H15 H 0 0 N N N ? ? ? 4.721 -4.998 -0.921 H152 7AD 36 7AD H161 1H16 H 0 0 N N N ? ? ? 2.576 -7.146 -1.269 H161 7AD 37 7AD H162 2H16 H 0 0 N N N ? ? ? 4.317 -7.435 -1.268 H162 7AD 38 7AD H171 1H17 H 0 0 N N N ? ? ? 4.568 -6.048 -3.320 H171 7AD 39 7AD H172 2H17 H 0 0 N N N ? ? ? 2.822 -5.762 -3.363 H172 7AD 40 7AD H181 1H18 H 0 0 N N N ? ? ? 4.336 -6.803 -5.494 H181 7AD 41 7AD H182 2H18 H 0 0 N N N ? ? ? 2.561 -6.884 -5.555 H182 7AD 42 7AD H183 3H18 H 0 0 N N N ? ? ? 3.527 -8.356 -5.797 H183 7AD 43 7AD H191 1H19 H 0 0 N N N ? ? ? 1.542 -8.455 -4.342 H191 7AD 44 7AD H192 2H19 H 0 0 N N N ? ? ? 1.624 -7.780 -2.700 H192 7AD 45 7AD H193 3H19 H 0 0 N N N ? ? ? 2.374 -9.351 -3.052 H193 7AD 46 # 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 7AD C1 C2 DOUB Y N 1 7AD C1 C11 SING Y N 2 7AD C1 H1 SING N N 3 7AD C2 C3 SING Y N 4 7AD C2 H2 SING N N 5 7AD C3 C4 DOUB Y N 6 7AD C3 H3 SING N N 7 7AD C4 C12 SING Y N 8 7AD C4 C10 SING N N 9 7AD C5 C6 DOUB Y N 10 7AD C5 C14 SING Y N 11 7AD C5 H5 SING N N 12 7AD C6 C7 SING Y N 13 7AD C6 H6 SING N N 14 7AD C7 C8 DOUB Y N 15 7AD C7 H7 SING N N 16 7AD C8 C13 SING Y N 17 7AD C8 H8 SING N N 18 7AD C9 C11 SING Y N 19 7AD C9 C13 DOUB Y N 20 7AD C9 N1 SING N N 21 7AD N10 C12 SING Y N 22 7AD N10 C14 DOUB Y N 23 7AD C11 C12 DOUB Y N 24 7AD C13 C14 SING Y N 25 7AD N1 HN11 SING N N 26 7AD N1 HN12 SING N N 27 7AD C10 O1 DOUB N N 28 7AD C10 N2 SING N N 29 7AD N2 C15 SING N N 30 7AD N2 HN2 SING N N 31 7AD C15 C16 SING N N 32 7AD C15 H151 SING N N 33 7AD C15 H152 SING N N 34 7AD C16 C17 SING N N 35 7AD C16 H161 SING N N 36 7AD C16 H162 SING N N 37 7AD C17 N3 SING N N 38 7AD C17 H171 SING N N 39 7AD C17 H172 SING N N 40 7AD N3 C18 SING N N 41 7AD N3 C19 SING N N 42 7AD C18 H181 SING N N 43 7AD C18 H182 SING N N 44 7AD C18 H183 SING N N 45 7AD C19 H191 SING N N 46 7AD C19 H192 SING N N 47 7AD C19 H193 SING N N 48 # 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 7AD SMILES ACDLabs 10.04 "O=C(c2cccc1c(c3c(nc12)cccc3)N)NCCCN(C)C" 7AD SMILES_CANONICAL CACTVS 3.341 "CN(C)CCCNC(=O)c1cccc2c(N)c3ccccc3nc12" 7AD SMILES CACTVS 3.341 "CN(C)CCCNC(=O)c1cccc2c(N)c3ccccc3nc12" 7AD SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CN(C)CCCNC(=O)c1cccc2c1nc3ccccc3c2N" 7AD SMILES "OpenEye OEToolkits" 1.5.0 "CN(C)CCCNC(=O)c1cccc2c1nc3ccccc3c2N" 7AD InChI InChI 1.03 "InChI=1S/C19H22N4O/c1-23(2)12-6-11-21-19(24)15-9-5-8-14-17(20)13-7-3-4-10-16(13)22-18(14)15/h3-5,7-10H,6,11-12H2,1-2H3,(H2,20,22)(H,21,24)" 7AD InChIKey InChI 1.03 VNWAULKXOPRJEL-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 7AD "SYSTEMATIC NAME" ACDLabs 10.04 "9-amino-N-[3-(dimethylamino)propyl]acridine-4-carboxamide" 7AD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "9-amino-N-(3-dimethylaminopropyl)acridine-4-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7AD "Create component" 2004-01-07 RCSB 7AD "Modify descriptor" 2011-06-04 RCSB #