data_P12 # _chem_comp.id P12 _chem_comp.name "4-[AMINO(IMINO)METHYL]-1-[2-(3-AMMONIOPROPOXY)-5-METHOXYBENZYL]PIPERAZIN-1-IUM" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H29 N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "RBT205 INHIBITOR" _chem_comp.pdbx_formal_charge 2 _chem_comp.pdbx_initial_date 2003-12-19 _chem_comp.pdbx_modified_date 2021-03-01 _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 323.434 _chem_comp.one_letter_code ? _chem_comp.three_letter_code P12 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "OpenEye/OEToolkits V1.4.2" _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 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 P12 C5 C5 C 0 1 Y N N -9.912 1.317 -1.727 -5.376 -5.721 -0.328 C5 P12 1 P12 C4 C4 C 0 1 Y N N -11.137 1.889 -1.294 -5.072 -5.757 -1.689 C4 P12 2 P12 C3 C3 C 0 1 Y N N -11.696 1.511 -0.043 -3.742 -5.756 -2.108 C3 P12 3 P12 C2 C2 C 0 1 Y N N -11.029 0.558 0.776 -2.721 -5.719 -1.163 C2 P12 4 P12 C1 C1 C 0 1 Y N N -9.803 -0.014 0.339 -3.017 -5.683 0.196 C1 P12 5 P12 C6 C6 C 0 1 Y N N -9.246 0.365 -0.911 -4.348 -5.684 0.615 C6 P12 6 P12 OA OA O 0 1 N N N -9.131 -0.976 1.157 -2.026 -5.646 1.130 OA P12 7 P12 CB CB C 0 1 N N N -7.927 -0.411 1.691 -2.315 -4.978 2.356 CB P12 8 P12 CG CG C 0 1 N N N -7.000 -1.542 2.139 -1.024 -4.406 2.923 CG P12 9 P12 CD CD C 0 1 N N N -5.969 -1.009 3.139 -0.010 -5.502 3.204 CD P12 10 P12 NE NE N 1 1 N N N -4.690 -0.752 2.440 1.241 -4.889 3.710 NE P12 11 P12 CG1 CG1 C 0 1 N N N -13.687 1.405 2.637 -0.946 -8.083 -0.912 CG1 P12 12 P12 CD1 CD1 C 0 1 N N N -13.319 1.573 4.121 -0.079 -8.966 -0.027 CD1 P12 13 P12 NE1 NE1 N 0 1 N N N -12.805 0.302 4.721 1.329 -8.838 -0.379 NE1 P12 14 P12 CD2 CD2 C 0 1 N N N -13.304 -1.032 4.263 1.868 -7.486 -0.417 CD2 P12 15 P12 CG2 CG2 C 0 1 N N N -13.705 -1.020 2.778 1.023 -6.586 -1.306 CG2 P12 16 P12 NB NB N 1 1 N N N -13.129 0.150 2.064 -0.421 -6.664 -0.859 NB P12 17 P12 CA CA C 0 1 N N N -11.631 0.138 2.137 -1.296 -5.717 -1.631 CA P12 18 P12 CZ CZ C 0 1 N N N -12.035 0.370 5.897 2.113 -9.925 -0.587 CZ P12 19 P12 NH1 NH1 N 0 1 N N N -11.603 1.570 6.379 1.857 -11.080 0.071 NH1 P12 20 P12 NH2 NH2 N 0 1 N N N -11.591 -0.767 6.505 3.153 -9.853 -1.451 NH2 P12 21 P12 OA1 OA1 O 0 1 N N N -11.810 2.846 -2.117 -6.075 -5.794 -2.609 OA1 P12 22 P12 CB1 CB1 C 0 1 N N N -11.699 4.144 -1.528 -7.413 -5.793 -2.111 CB1 P12 23 P12 H5 H5 H 0 1 N N N -9.489 1.604 -2.678 -6.410 -5.722 0.004 H5 P12 24 P12 H3 H3 H 0 1 N N N -12.628 1.945 0.282 -3.509 -5.785 -3.169 H3 P12 25 P12 H6 H6 H 0 1 N N N -8.315 -0.072 -1.242 -4.591 -5.656 1.673 H6 P12 26 P12 HB1 1HB H 0 1 N N N -7.431 0.181 0.934 -3.040 -4.182 2.157 HB1 P12 27 P12 HB2 2HB H 0 1 N N N -8.169 0.215 2.537 -2.760 -5.699 3.049 HB2 P12 28 P12 HG1 1HG H 0 1 N N N -7.586 -2.317 2.605 -0.611 -3.673 2.218 HG1 P12 29 P12 HG2 2HG H 0 1 N N N -6.489 -1.948 1.279 -1.246 -3.845 3.839 HG2 P12 30 P12 HD1 1HD H 0 1 N N N -5.811 -1.740 3.921 0.253 -6.060 2.300 HD1 P12 31 P12 HD2 2HD H 0 1 N N N -6.331 -0.090 3.576 -0.359 -6.195 3.976 HD2 P12 32 P12 HE1 1HE H 0 1 N N N -4.102 -0.133 3.016 1.549 -5.342 4.577 HE1 P12 33 P12 HE2 2HE H 0 1 N N N -4.200 -1.644 2.283 1.108 -3.891 3.906 HE2 P12 34 P12 HE3 3HE H 0 1 N N N -4.879 -0.300 1.534 1.998 -4.976 3.022 HE3 P12 35 P12 HG11 1HG1 H 0 0 N N N -14.763 1.386 2.542 -0.917 -8.401 -1.961 HG11 P12 36 P12 HG12 2HG1 H 0 0 N N N -13.302 2.248 2.085 -1.981 -8.064 -0.559 HG12 P12 37 P12 HD11 1HD1 H 0 0 N N N -12.559 2.333 4.197 -0.210 -8.690 1.027 HD11 P12 38 P12 HD12 2HD1 H 0 0 N N N -14.194 1.893 4.667 -0.409 -10.007 -0.126 HD12 P12 39 P12 HD21 1HD2 H 0 0 N N N -12.526 -1.764 4.398 2.899 -7.492 -0.790 HD21 P12 40 P12 HD22 2HD2 H 0 0 N N N -14.160 -1.312 4.858 1.901 -7.086 0.604 HD22 P12 41 P12 HG21 1HG2 H 0 0 N N N -14.781 -0.985 2.702 1.337 -5.540 -1.223 HG21 P12 42 P12 HG22 2HG2 H 0 0 N N N -13.347 -1.927 2.311 1.055 -6.900 -2.355 HG22 P12 43 P12 HB HB H 0 1 N N N -13.410 0.092 1.076 -0.459 -6.356 0.122 HB P12 44 P12 HA1 1HA H 0 1 N N N -11.291 -0.860 2.382 -1.224 -6.010 -2.684 HA1 P12 45 P12 HA2 2HA H 0 1 N N N -11.297 0.824 2.901 -0.848 -4.722 -1.530 HA2 P12 46 P12 HH11 1HH1 H 0 0 N N N -11.066 1.598 7.199 2.429 -11.906 -0.068 HH11 P12 47 P12 HH21 1HH2 H 0 0 N N N -11.054 -0.703 7.322 3.754 -10.652 -1.623 HH21 P12 48 P12 HH22 2HH2 H 0 0 N N N -11.805 -1.644 6.135 3.363 -9.000 -1.957 HH22 P12 49 P12 HB11 1HB1 H 0 0 N N N -12.072 4.113 -0.515 -7.492 -6.492 -1.275 HB11 P12 50 P12 HB12 2HB1 H 0 0 N N N -10.663 4.448 -1.520 -8.099 -6.085 -2.910 HB12 P12 51 P12 HB3 3HB H 0 1 N N N -12.278 4.851 -2.103 -7.663 -4.787 -1.767 HB3 P12 52 # # 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 P12 C5 C4 DOUB Y N 1 P12 C5 C6 SING Y N 2 P12 C5 H5 SING N N 3 P12 C4 C3 SING Y N 4 P12 C4 OA1 SING N N 5 P12 C3 C2 DOUB Y N 6 P12 C3 H3 SING N N 7 P12 C2 C1 SING Y N 8 P12 C2 CA SING N N 9 P12 C1 C6 DOUB Y N 10 P12 C1 OA SING N N 11 P12 C6 H6 SING N N 12 P12 OA CB SING N N 13 P12 CB CG SING N N 14 P12 CB HB1 SING N N 15 P12 CB HB2 SING N N 16 P12 CG CD SING N N 17 P12 CG HG1 SING N N 18 P12 CG HG2 SING N N 19 P12 CD NE SING N N 20 P12 CD HD1 SING N N 21 P12 CD HD2 SING N N 22 P12 NE HE1 SING N N 23 P12 NE HE2 SING N N 24 P12 NE HE3 SING N N 25 P12 CG1 CD1 SING N N 26 P12 CG1 NB SING N N 27 P12 CG1 HG11 SING N N 28 P12 CG1 HG12 SING N N 29 P12 CD1 NE1 SING N N 30 P12 CD1 HD11 SING N N 31 P12 CD1 HD12 SING N N 32 P12 NE1 CD2 SING N N 33 P12 NE1 CZ SING N N 34 P12 CD2 CG2 SING N N 35 P12 CD2 HD21 SING N N 36 P12 CD2 HD22 SING N N 37 P12 CG2 NB SING N N 38 P12 CG2 HG21 SING N N 39 P12 CG2 HG22 SING N N 40 P12 NB CA SING N N 41 P12 NB HB SING N N 42 P12 CA HA1 SING N N 43 P12 CA HA2 SING N N 44 P12 CZ NH1 DOUB N E 45 P12 CZ NH2 SING N N 46 P12 NH1 HH11 SING N N 47 P12 NH2 HH21 SING N N 48 P12 NH2 HH22 SING N N 49 P12 OA1 CB1 SING N N 50 P12 CB1 HB11 SING N N 51 P12 CB1 HB12 SING N N 52 P12 CB1 HB3 SING N N 53 # # 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 P12 SMILES ACDLabs 10.04 "[N@H]=C(N)N2CC[NH+](Cc1cc(OC)ccc1OCCC[NH3+])CC2" P12 SMILES_CANONICAL CACTVS 3.341 "COc1ccc(OCCC[NH3+])c(C[NH+]2CCN(CC2)C(N)=N)c1" P12 SMILES CACTVS 3.341 "COc1ccc(OCCC[NH3+])c(C[NH+]2CCN(CC2)C(N)=N)c1" P12 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[H]/N=C(\N)/N1CC[NH+](CC1)Cc2cc(ccc2OCCC[NH3+])OC" P12 SMILES "OpenEye OEToolkits" 1.5.0 "[H]N=C(N)N1CC[NH+](CC1)Cc2cc(ccc2OCCC[NH3+])OC" P12 InChI InChI 1.03 "InChI=1S/C16H27N5O2/c1-22-14-3-4-15(23-10-2-5-17)13(11-14)12-20-6-8-21(9-7-20)16(18)19/h3-4,11H,2,5-10,12,17H2,1H3,(H3,18,19)/p+2" P12 InChIKey InChI 1.03 XWWAFELYNPUCDX-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 P12 "SYSTEMATIC NAME" ACDLabs 10.04 "1-[2-(3-ammoniopropoxy)-5-methoxybenzyl]-4-carbamimidoylpiperazin-1-ium" P12 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-[2-[(4-carbamimidoylpiperazin-1-ium-1-yl)methyl]-4-methoxy-phenoxy]propylazanium" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site P12 "Create component" 2003-12-19 EBI P12 "Modify descriptor" 2011-06-04 RCSB P12 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id P12 _pdbx_chem_comp_synonyms.name "RBT205 INHIBITOR" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##