data_M9P # _chem_comp.id M9P _chem_comp.name "amino{[(4S,5S)-4-amino-6,6,6-trifluoro-5-hydroxyhexyl]amino}methaniminium" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H16 F3 N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2013-09-18 _chem_comp.pdbx_modified_date 2023-11-03 _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 229.223 _chem_comp.one_letter_code ? _chem_comp.three_letter_code M9P _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 2M9P _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.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 M9P N N N 0 1 N N N Y Y N 7.895 3.596 7.122 -1.150 1.553 0.615 N M9P 1 M9P F1 F1 F 0 1 N N N N N N 4.063 5.584 6.623 -3.583 0.267 -1.424 F1 M9P 2 M9P F2 F2 F 0 1 N N N N N N 5.876 6.731 6.811 -3.638 1.316 0.605 F2 M9P 3 M9P F3 F3 F 0 1 N N N N N N 5.523 5.003 8.086 -4.642 -0.720 0.343 F3 M9P 4 M9P CA CA C 0 1 N N S Y N N 7.630 4.515 5.992 -1.064 0.251 -0.061 CA M9P 5 M9P CB CB C 0 1 N N N N N N 8.403 4.057 4.704 0.240 -0.444 0.334 CB M9P 6 M9P CD CD C 0 1 N N N N N N 9.410 4.657 2.418 2.733 -0.330 0.202 CD M9P 7 M9P NE NE N 0 1 N N N N N N 10.809 4.441 2.797 3.870 0.443 -0.303 NE M9P 8 M9P CF CF C 0 1 N N N N N N 5.366 5.498 6.857 -3.557 0.076 -0.038 CF M9P 9 M9P CG CG C 0 1 N N N N N N 8.561 5.138 3.606 1.428 0.364 -0.193 CG M9P 10 M9P C CI C 0 1 N N S Y N Y 6.054 4.560 5.781 -2.252 -0.619 0.356 CI M9P 11 M9P CZ CZ C 0 1 N N N N N N 11.727 3.805 2.057 5.147 0.013 -0.070 CZ M9P 12 M9P NH1 NH1 N 0 1 N N N N N N 12.966 3.735 2.509 5.357 -1.110 0.616 NH1 M9P 13 M9P NH2 NH2 N 1 1 N N N N N N 11.412 3.255 0.884 6.181 0.716 -0.528 NH2 M9P 14 M9P O OI2 O 0 1 N N N Y N Y 5.719 5.099 4.459 -2.169 -1.885 -0.301 OI2 M9P 15 M9P H HN H 0 1 N N N Y Y N 7.394 3.907 7.930 -1.971 2.059 0.321 HN M9P 16 M9P HA HA H 0 1 N N N Y N N 7.968 5.528 6.256 -1.085 0.400 -1.140 HA M9P 17 M9P HNE HNE H 0 1 N N N N N N 11.103 4.799 3.683 3.717 1.261 -0.802 HNE M9P 18 M9P HNH1 HNH1 H 0 0 N N N N N N 13.669 3.269 1.971 4.604 -1.622 0.950 HNH1 M9P 19 M9P HNHA HNHA H 0 0 N N N N N N 13.201 4.148 3.389 6.263 -1.415 0.781 HNHA M9P 20 M9P HNH2 HNH2 H 0 0 N N N N N N 10.474 3.309 0.543 7.087 0.411 -0.363 HNH2 M9P 21 M9P HB HB H 0 1 N N N N N N 7.860 3.206 4.267 0.301 -0.513 1.420 HB M9P 22 M9P HBA HBA H 0 1 N N N N N N 9.409 3.733 5.009 0.263 -1.445 -0.096 HBA M9P 23 M9P HD HD H 0 1 N N N N N N 9.370 5.416 1.622 2.756 -1.332 -0.228 HD M9P 24 M9P HDA HDA H 0 1 N N N N N N 8.993 3.711 2.043 2.793 -0.399 1.288 HDA M9P 25 M9P HG HG H 0 1 N N N N N N 9.044 6.022 4.049 1.367 0.433 -1.279 HG M9P 26 M9P HGA HGA H 0 1 N N N N N N 7.562 5.413 3.236 1.405 1.366 0.237 HGA M9P 27 M9P HOI2 HOI2 H 0 0 N N N Y N Y 4.775 5.117 4.354 -2.181 -1.829 -1.266 HOI2 M9P 28 M9P H2 HNA H 0 1 N Y N Y Y N 7.596 2.673 6.878 -1.133 1.442 1.617 HNA M9P 29 M9P HI HI H 0 1 N Y N Y N Y 5.654 3.541 5.892 -2.232 -0.768 1.436 HI M9P 30 M9P HNHB HNHB H 0 0 N N N N N N 12.114 2.789 0.346 6.028 1.534 -1.027 HNHB M9P 31 # 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 M9P N H SING N N 1 M9P N H2 SING N N 2 M9P F1 CF SING N N 3 M9P F2 CF SING N N 4 M9P CA N SING N N 5 M9P CA HA SING N N 6 M9P CB CA SING N N 7 M9P CB HBA SING N N 8 M9P CD NE SING N N 9 M9P CD CG SING N N 10 M9P NE HNE SING N N 11 M9P CF F3 SING N N 12 M9P CG CB SING N N 13 M9P CG HG SING N N 14 M9P C CA SING N N 15 M9P C CF SING N N 16 M9P C HI SING N N 17 M9P CZ NE SING N N 18 M9P CZ NH1 SING N N 19 M9P NH1 HNH1 SING N N 20 M9P NH2 CZ DOUB N N 21 M9P NH2 HNHB SING N N 22 M9P O C SING N N 23 M9P HNHA NH1 SING N N 24 M9P HNH2 NH2 SING N N 25 M9P HB CB SING N N 26 M9P HD CD SING N N 27 M9P HDA CD SING N N 28 M9P HGA CG SING N N 29 M9P HOI2 O SING N N 30 # 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 M9P SMILES ACDLabs 12.01 "FC(F)(F)C(O)C(N)CCCNC(=[NH2+])\N" M9P InChI InChI 1.03 "InChI=1S/C7H15F3N4O/c8-7(9,10)5(15)4(11)2-1-3-14-6(12)13/h4-5,15H,1-3,11H2,(H4,12,13,14)/p+1/t4-,5-/m0/s1" M9P InChIKey InChI 1.03 GFIZJALAYGNURK-WHFBIAKZSA-O M9P SMILES_CANONICAL CACTVS 3.370 "N[C@@H](CCCNC(N)=[NH2+])[C@H](O)C(F)(F)F" M9P SMILES CACTVS 3.370 "N[CH](CCCNC(N)=[NH2+])[CH](O)C(F)(F)F" M9P SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C(C[C@@H]([C@@H](C(F)(F)F)O)N)CNC(=[NH2+])N" M9P SMILES "OpenEye OEToolkits" 1.7.6 "C(CC(C(C(F)(F)F)O)N)CNC(=[NH2+])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 M9P "SYSTEMATIC NAME" ACDLabs 12.01 "amino{[(4S,5S)-4-amino-6,6,6-trifluoro-5-hydroxyhexyl]amino}methaniminium" M9P "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[azanyl-[[(4S,5S)-4-azanyl-6,6,6-tris(fluoranyl)-5-oxidanyl-hexyl]amino]methylidene]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 M9P "Create component" 2013-09-18 RCSB M9P "Initial release" 2014-07-08 RCSB M9P "Modify backbone" 2023-11-03 PDBE #