data_3RM # _chem_comp.id 3RM _chem_comp.name "5-{4-[2-(4-bromophenoxy)ethyl]piperazin-1-yl}-4H-1,2,4-triazol-3-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H19 Br N6 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-07-19 _chem_comp.pdbx_modified_date 2011-08-19 _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 367.244 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3RM _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 3RM4 _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 3RM C1 C1 C 0 1 Y N N -2.538 8.146 5.849 2.766 -0.043 1.453 C1 3RM 1 3RM N1 N1 N 0 1 N N N -1.671 3.628 6.003 -1.769 -1.782 0.027 N1 3RM 2 3RM O1 O1 O 0 1 N N N -2.449 5.937 4.812 1.043 -1.462 0.627 O1 3RM 3 3RM BR1 BR1 BR 0 0 N N N -2.759 11.929 4.198 6.406 1.167 -0.106 BR1 3RM 4 3RM C2 C2 C 0 1 Y N N -2.606 9.526 5.670 3.997 0.559 1.283 C2 3RM 5 3RM N2 N2 N 0 1 N N N 0.536 2.403 7.351 -4.296 -0.537 -0.382 N2 3RM 6 3RM C3 C3 C 0 1 Y N N -2.644 10.050 4.378 4.721 0.341 0.124 C3 3RM 7 3RM N3 N3 N 0 1 Y N N 2.600 1.173 7.325 -5.098 1.690 -0.811 N3 3RM 8 3RM C4 C4 C 0 1 Y N N -2.626 9.209 3.256 4.213 -0.481 -0.866 C4 3RM 9 3RM N4 N4 N 0 1 Y N N 3.653 0.926 8.123 -6.246 2.424 -0.488 N4 3RM 10 3RM C5 C5 C 0 1 Y N N -2.558 7.820 3.437 2.982 -1.086 -0.700 C5 3RM 11 3RM N5 N5 N 0 1 Y N N 2.165 2.285 9.137 -6.421 0.440 0.363 N5 3RM 12 3RM C6 C6 C 0 1 Y N N -2.506 7.294 4.738 2.255 -0.868 0.461 C6 3RM 13 3RM N6 N6 N 0 1 N N N 4.098 1.734 10.353 -8.273 2.007 0.738 N6 3RM 14 3RM C7 C7 C 0 1 N N N -3.475 5.333 5.605 0.580 -2.298 -0.436 C7 3RM 15 3RM C8 C8 C 0 1 N N N -3.140 3.860 5.714 -0.790 -2.873 -0.071 C8 3RM 16 3RM C9 C9 C 0 1 N N N -1.261 4.095 7.388 -2.164 -1.307 -1.306 C9 3RM 17 3RM C10 C10 C 0 1 N N N 0.224 3.824 7.570 -3.120 -0.121 -1.159 C10 3RM 18 3RM C11 C11 C 0 1 N N N 0.095 1.849 6.062 -3.901 -1.013 0.951 C11 3RM 19 3RM C12 C12 C 0 1 N N N -1.386 2.145 5.829 -2.944 -2.198 0.804 C12 3RM 20 3RM C13 C13 C 0 1 Y N N 1.691 1.990 7.940 -5.222 0.494 -0.289 C13 3RM 21 3RM C14 C14 C 0 1 Y N N 3.364 1.628 9.220 -7.033 1.653 0.221 C14 3RM 22 3RM H1 H1 H 0 1 N N N -2.510 7.733 6.846 2.203 0.124 2.359 H1 3RM 23 3RM H2 H2 H 0 1 N N N -2.629 10.185 6.525 4.395 1.201 2.055 H2 3RM 24 3RM H4 H4 H 0 1 N N N -2.664 9.627 2.261 4.779 -0.649 -1.770 H4 3RM 25 3RM H5 H5 H 0 1 N N N -2.546 7.160 2.582 2.586 -1.727 -1.473 H5 3RM 26 3RM HN5 HN5 H 0 1 N N N 1.740 2.864 9.833 -6.776 -0.325 0.841 HN5 3RM 27 3RM HN6 HN6 H 0 1 N N N 4.932 1.190 10.262 -8.627 2.897 0.584 HN6 3RM 28 3RM HN6A HN6A H 0 0 N N N 4.340 2.692 10.505 -8.785 1.364 1.254 HN6A 3RM 29 3RM H7 H7 H 0 1 N N N -3.506 5.793 6.604 0.496 -1.710 -1.350 H7 3RM 30 3RM H7A H7A H 0 1 N N N -4.456 5.467 5.126 1.287 -3.113 -0.591 H7A 3RM 31 3RM H8 H8 H 0 1 N N N -3.391 3.372 4.761 -0.724 -3.390 0.886 H8 3RM 32 3RM H8A H8A H 0 1 N N N -3.731 3.426 6.534 -1.105 -3.576 -0.842 H8A 3RM 33 3RM H9 H9 H 0 1 N N N -1.458 5.172 7.491 -1.277 -0.993 -1.857 H9 3RM 34 3RM H9A H9A H 0 1 N N N -1.835 3.548 8.150 -2.662 -2.112 -1.846 H9A 3RM 35 3RM H10 H10 H 0 1 N N N 0.513 4.098 8.595 -3.437 0.215 -2.147 H10 3RM 36 3RM H10A H10A H 0 0 N N N 0.788 4.429 6.845 -2.613 0.694 -0.643 H10A 3RM 37 3RM H11 H11 H 0 1 N N N 0.685 2.305 5.253 -3.403 -0.208 1.491 H11 3RM 38 3RM H11A H11A H 0 0 N N N 0.248 0.760 6.067 -4.788 -1.327 1.503 H11A 3RM 39 3RM H12 H12 H 0 1 N N N -1.985 1.576 6.556 -3.452 -3.013 0.288 H12 3RM 40 3RM H12A H12A H 0 0 N N N -1.656 1.845 4.806 -2.628 -2.534 1.792 H12A 3RM 41 # 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 3RM C1 C2 DOUB Y N 1 3RM C1 C6 SING Y N 2 3RM N1 C8 SING N N 3 3RM N1 C9 SING N N 4 3RM N1 C12 SING N N 5 3RM O1 C6 SING N N 6 3RM O1 C7 SING N N 7 3RM BR1 C3 SING N N 8 3RM C2 C3 SING Y N 9 3RM N2 C10 SING N N 10 3RM N2 C11 SING N N 11 3RM N2 C13 SING N N 12 3RM C3 C4 DOUB Y N 13 3RM N3 N4 SING Y N 14 3RM N3 C13 DOUB Y N 15 3RM C4 C5 SING Y N 16 3RM N4 C14 DOUB Y N 17 3RM C5 C6 DOUB Y N 18 3RM N5 C13 SING Y N 19 3RM N5 C14 SING Y N 20 3RM N6 C14 SING N N 21 3RM C7 C8 SING N N 22 3RM C9 C10 SING N N 23 3RM C11 C12 SING N N 24 3RM C1 H1 SING N N 25 3RM C2 H2 SING N N 26 3RM C4 H4 SING N N 27 3RM C5 H5 SING N N 28 3RM N5 HN5 SING N N 29 3RM N6 HN6 SING N N 30 3RM N6 HN6A SING N N 31 3RM C7 H7 SING N N 32 3RM C7 H7A SING N N 33 3RM C8 H8 SING N N 34 3RM C8 H8A SING N N 35 3RM C9 H9 SING N N 36 3RM C9 H9A SING N N 37 3RM C10 H10 SING N N 38 3RM C10 H10A SING N N 39 3RM C11 H11 SING N N 40 3RM C11 H11A SING N N 41 3RM C12 H12 SING N N 42 3RM C12 H12A SING N N 43 # 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 3RM SMILES ACDLabs 12.01 "Brc3ccc(OCCN2CCN(c1nnc(N)n1)CC2)cc3" 3RM InChI InChI 1.03 "InChI=1S/C14H19BrN6O/c15-11-1-3-12(4-2-11)22-10-9-20-5-7-21(8-6-20)14-17-13(16)18-19-14/h1-4H,5-10H2,(H3,16,17,18,19)" 3RM InChIKey InChI 1.03 GGFPYJPCWQIIKE-UHFFFAOYSA-N 3RM SMILES_CANONICAL CACTVS 3.370 "Nc1[nH]c(nn1)N2CCN(CCOc3ccc(Br)cc3)CC2" 3RM SMILES CACTVS 3.370 "Nc1[nH]c(nn1)N2CCN(CCOc3ccc(Br)cc3)CC2" 3RM SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "c1cc(ccc1OCCN2CCN(CC2)c3[nH]c(nn3)N)Br" 3RM SMILES "OpenEye OEToolkits" 1.7.2 "c1cc(ccc1OCCN2CCN(CC2)c3[nH]c(nn3)N)Br" # 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 3RM "SYSTEMATIC NAME" ACDLabs 12.01 "5-{4-[2-(4-bromophenoxy)ethyl]piperazin-1-yl}-4H-1,2,4-triazol-3-amine" 3RM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "5-[4-[2-(4-bromanylphenoxy)ethyl]piperazin-1-yl]-4H-1,2,4-triazol-3-amine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 3RM "Create component" 2011-07-19 RCSB #