data_3B3 # _chem_comp.id 3B3 _chem_comp.name "(2S)-1-AMINO-3-[(5-NITROQUINOLIN-8-YL)AMINO]PROPAN-2-OL" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H14 N4 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-03-09 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 262.265 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3B3 _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 2CGV _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 3B3 C1 C1 C 0 1 Y N N 4.052 -3.979 19.212 -3.077 1.414 -0.082 C1 3B3 1 3B3 C2 C2 C 0 1 Y N N 5.352 -4.185 18.764 -2.718 2.729 -0.168 C2 3B3 2 3B3 C3 C3 C 0 1 Y N N 5.570 -5.152 17.702 -1.371 3.080 -0.220 C3 3B3 3 3B3 N4 N4 N 0 1 Y N N 4.573 -5.900 17.101 -0.422 2.176 -0.188 N4 3B3 4 3B3 C4A C4A C 0 1 Y N N 3.267 -5.721 17.517 -0.705 0.874 -0.099 C4A 3B3 5 3B3 C4B C4B C 0 1 Y N N 2.190 -6.399 16.934 0.322 -0.094 -0.070 C4B 3B3 6 3B3 N5 N5 N 0 1 N N N 2.405 -7.284 15.945 1.659 0.298 -0.123 N5 3B3 7 3B3 C6 C6 C 0 1 N N N 3.744 -7.531 15.258 2.721 -0.711 -0.087 C6 3B3 8 3B3 C8A C8A C 0 1 Y N N 0.867 -6.204 17.350 -0.007 -1.430 0.017 C8A 3B3 9 3B3 C9 C9 C 0 1 Y N N 0.662 -5.284 18.378 -1.337 -1.834 0.072 C9 3B3 10 3B3 C10 C10 C 0 1 Y N N 1.787 -4.615 18.934 -2.349 -0.923 0.040 C10 3B3 11 3B3 C1A C1A C 0 1 Y N N 3.049 -4.774 18.539 -2.054 0.447 -0.048 C1A 3B3 12 3B3 CB CB C 0 1 N N S 3.925 -6.663 13.895 4.084 -0.021 -0.158 CB 3B3 13 3B3 CA CA C 0 1 N N N 5.399 -6.090 13.758 5.187 -1.077 -0.246 CA 3B3 14 3B3 N N N 0 1 N N N 5.969 -5.901 12.429 6.496 -0.414 -0.315 N 3B3 15 3B3 O O O 0 1 N N N 2.798 -2.717 20.309 -4.579 -0.731 0.726 O 3B3 16 3B3 OXT OXT O -1 1 N N N 0.240 -3.669 20.227 -4.093 -2.394 -0.479 OXT 3B3 17 3B3 N1 N1 N 1 1 N N N 1.652 -3.689 19.861 -3.757 -1.376 0.099 N1 3B3 18 3B3 O16 O16 O 0 1 N N N 3.275 -5.369 14.048 4.277 0.774 1.013 O16 3B3 19 3B3 H1 H1 H 0 1 N N N 3.811 -3.281 20.000 -4.117 1.125 -0.041 H1 3B3 20 3B3 H2 H2 H 0 1 N N N 6.179 -3.640 19.195 -3.478 3.496 -0.196 H2 3B3 21 3B3 H3 H3 H 0 1 N N N 6.583 -5.298 17.357 -1.101 4.124 -0.287 H3 3B3 22 3B3 H5 H5 H 0 1 N N N 2.161 -8.168 16.343 1.887 1.239 -0.184 H5 3B3 23 3B3 H6C1 1H6C H 0 0 N N N 3.784 -8.595 14.982 2.610 -1.386 -0.936 H6C1 3B3 24 3B3 H6C2 2H6C H 0 0 N N N 4.548 -7.252 15.955 2.650 -1.280 0.841 H6C2 3B3 25 3B3 H8A H8A H 0 1 N N N 0.046 -6.740 16.897 0.778 -2.172 0.043 H8A 3B3 26 3B3 H9 H9 H 0 1 N N N -0.334 -5.083 18.745 -1.571 -2.886 0.139 H9 3B3 27 3B3 HB HB H 0 1 N N N 3.578 -7.332 13.094 4.122 0.618 -1.041 HB 3B3 28 3B3 HAC1 1HAC H 0 0 N N N 6.031 -6.867 14.212 5.039 -1.683 -1.140 HAC1 3B3 29 3B3 HAC2 2HAC H 0 0 N N N 5.391 -5.099 14.235 5.149 -1.716 0.637 HAC2 3B3 30 3B3 HN1 1HN H 0 1 N N N 6.491 -5.048 12.408 6.634 0.048 0.571 HN1 3B3 31 3B3 HN2 2HN H 0 1 N N N 5.233 -5.858 11.753 7.189 -1.145 -0.371 HN2 3B3 32 3B3 H16 H16 H 0 1 N N N 3.133 -5.192 14.971 4.237 0.172 1.769 H16 3B3 33 # 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 3B3 C1 C2 DOUB Y N 1 3B3 C1 C1A SING Y N 2 3B3 C1 H1 SING N N 3 3B3 C2 C3 SING Y N 4 3B3 C2 H2 SING N N 5 3B3 C3 N4 DOUB Y N 6 3B3 C3 H3 SING N N 7 3B3 N4 C4A SING Y N 8 3B3 C4A C4B DOUB Y N 9 3B3 C4A C1A SING Y N 10 3B3 C4B N5 SING N N 11 3B3 C4B C8A SING Y N 12 3B3 N5 C6 SING N N 13 3B3 N5 H5 SING N N 14 3B3 C6 CB SING N N 15 3B3 C6 H6C1 SING N N 16 3B3 C6 H6C2 SING N N 17 3B3 C8A C9 DOUB Y N 18 3B3 C8A H8A SING N N 19 3B3 C9 C10 SING Y N 20 3B3 C9 H9 SING N N 21 3B3 C10 C1A DOUB Y N 22 3B3 C10 N1 SING N N 23 3B3 CB CA SING N N 24 3B3 CB O16 SING N N 25 3B3 CB HB SING N N 26 3B3 CA N SING N N 27 3B3 CA HAC1 SING N N 28 3B3 CA HAC2 SING N N 29 3B3 N HN1 SING N N 30 3B3 N HN2 SING N N 31 3B3 O N1 DOUB N N 32 3B3 OXT N1 SING N N 33 3B3 O16 H16 SING N N 34 # 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 3B3 SMILES ACDLabs 10.04 "[O-][N+](=O)c1ccc(NCC(O)CN)c2ncccc12" 3B3 SMILES_CANONICAL CACTVS 3.341 "NC[C@H](O)CNc1ccc(c2cccnc12)[N+]([O-])=O" 3B3 SMILES CACTVS 3.341 "NC[CH](O)CNc1ccc(c2cccnc12)[N+]([O-])=O" 3B3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc2c(ccc(c2nc1)NC[C@H](CN)O)[N+](=O)[O-]" 3B3 SMILES "OpenEye OEToolkits" 1.5.0 "c1cc2c(ccc(c2nc1)NCC(CN)O)[N+](=O)[O-]" 3B3 InChI InChI 1.03 "InChI=1S/C12H14N4O3/c13-6-8(17)7-15-10-3-4-11(16(18)19)9-2-1-5-14-12(9)10/h1-5,8,15,17H,6-7,13H2/t8-/m0/s1" 3B3 InChIKey InChI 1.03 MBZPCTWLFNYBND-QMMMGPOBSA-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 3B3 "SYSTEMATIC NAME" ACDLabs 10.04 "(2S)-1-amino-3-[(5-nitroquinolin-8-yl)amino]propan-2-ol" 3B3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-1-amino-3-[(5-nitroquinolin-8-yl)amino]propan-2-ol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 3B3 "Create component" 2006-03-09 EBI 3B3 "Modify descriptor" 2011-06-04 RCSB #