data_EV3 # _chem_comp.id EV3 _chem_comp.name "3-(2-amino-5-chloro-1H-benzimidazol-1-yl)propan-1-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H12 Cl N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-06-18 _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 225.675 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EV3 _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 ? _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 EV3 C1 C1 C 0 1 Y N N -41.976 -44.346 20.878 -2.866 -0.472 -0.029 C1 EV3 1 EV3 C2 C2 C 0 1 Y N N -41.416 -43.092 21.161 -2.016 -1.456 0.456 C2 EV3 2 EV3 C3 C3 C 0 1 Y N N -41.262 -45.512 21.147 -2.383 0.785 -0.325 C3 EV3 3 EV3 C4 C4 C 0 1 Y N N -40.140 -42.990 21.723 -0.676 -1.190 0.648 C4 EV3 4 EV3 C5 C5 C 0 1 Y N N -40.002 -45.389 21.700 -1.029 1.069 -0.136 C5 EV3 5 EV3 C6 C6 C 0 1 Y N N -39.447 -44.165 21.986 -0.174 0.068 0.355 C6 EV3 6 EV3 N7 N7 N 0 1 Y N N -39.150 -46.349 22.037 -0.272 2.181 -0.331 N7 EV3 7 EV3 C8 C8 C 0 1 Y N N -38.067 -45.721 22.523 0.970 1.933 0.003 C8 EV3 8 EV3 N9 N9 N 0 1 Y N N -38.230 -44.385 22.499 1.085 0.643 0.434 N9 EV3 9 EV3 N10 N10 N 0 1 N N N -36.938 -46.405 22.994 2.006 2.839 -0.071 N10 EV3 10 EV3 C11 C11 C 0 1 N N N -37.286 -43.348 22.967 2.312 -0.013 0.894 C11 EV3 11 EV3 C12 C12 C 0 1 N N N -37.531 -42.971 24.437 3.018 -0.667 -0.296 C12 EV3 12 EV3 C13 C13 C 0 1 N N N -37.594 -44.124 25.448 4.299 -1.352 0.184 C13 EV3 13 EV3 O14 O14 O 0 1 N N N -36.353 -44.271 26.131 4.958 -1.962 -0.927 O14 EV3 14 EV3 CL15 CL15 CL 0 0 N N N -43.546 -44.461 20.188 -4.548 -0.828 -0.271 CL15 EV3 15 EV3 H2 H2 H 0 1 N N N -41.977 -42.195 20.942 -2.407 -2.437 0.685 H2 EV3 16 EV3 H3 H3 H 0 1 N N N -41.681 -46.483 20.930 -3.049 1.546 -0.702 H3 EV3 17 EV3 H4 H4 H 0 1 N N N -39.706 -42.027 21.946 -0.020 -1.960 1.026 H4 EV3 18 EV3 HN10 HN10 H 0 0 N N N -37.083 -47.390 22.905 1.840 3.741 -0.389 HN10 EV3 19 EV3 HN1A HN1A H 0 0 N N N -36.138 -46.136 22.458 2.901 2.576 0.196 HN1A EV3 20 EV3 H11 H11 H 0 1 N N N -36.261 -43.735 22.869 2.972 0.727 1.346 H11 EV3 21 EV3 H11A H11A H 0 0 N N N -37.415 -42.449 22.347 2.062 -0.776 1.632 H11A EV3 22 EV3 H12 H12 H 0 1 N N N -36.702 -42.316 24.745 2.358 -1.407 -0.748 H12 EV3 23 EV3 H12A H12A H 0 0 N N N -38.499 -42.451 24.480 3.268 0.096 -1.034 H12A EV3 24 EV3 H13 H13 H 0 1 N N N -38.384 -43.912 26.183 4.959 -0.611 0.636 H13 EV3 25 EV3 H13A H13A H 0 0 N N N -37.820 -45.058 24.912 4.049 -2.114 0.922 H13A EV3 26 EV3 HO14 HO14 H 0 0 N N N -36.415 -44.989 26.750 5.780 -2.416 -0.696 HO14 EV3 27 # 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 EV3 C1 C2 DOUB Y N 1 EV3 C1 C3 SING Y N 2 EV3 C1 CL15 SING N N 3 EV3 C2 C4 SING Y N 4 EV3 C3 C5 DOUB Y N 5 EV3 C4 C6 DOUB Y N 6 EV3 C5 C6 SING Y N 7 EV3 C5 N7 SING Y N 8 EV3 C6 N9 SING Y N 9 EV3 N7 C8 DOUB Y N 10 EV3 C8 N9 SING Y N 11 EV3 C8 N10 SING N N 12 EV3 N9 C11 SING N N 13 EV3 C11 C12 SING N N 14 EV3 C12 C13 SING N N 15 EV3 C13 O14 SING N N 16 EV3 C2 H2 SING N N 17 EV3 C3 H3 SING N N 18 EV3 C4 H4 SING N N 19 EV3 N10 HN10 SING N N 20 EV3 N10 HN1A SING N N 21 EV3 C11 H11 SING N N 22 EV3 C11 H11A SING N N 23 EV3 C12 H12 SING N N 24 EV3 C12 H12A SING N N 25 EV3 C13 H13 SING N N 26 EV3 C13 H13A SING N N 27 EV3 O14 HO14 SING N N 28 # 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 EV3 SMILES ACDLabs 12.01 "Clc1cc2nc(N)n(c2cc1)CCCO" EV3 SMILES_CANONICAL CACTVS 3.370 "Nc1nc2cc(Cl)ccc2n1CCCO" EV3 SMILES CACTVS 3.370 "Nc1nc2cc(Cl)ccc2n1CCCO" EV3 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1cc2c(cc1Cl)nc(n2CCCO)N" EV3 SMILES "OpenEye OEToolkits" 1.7.0 "c1cc2c(cc1Cl)nc(n2CCCO)N" EV3 InChI InChI 1.03 "InChI=1S/C10H12ClN3O/c11-7-2-3-9-8(6-7)13-10(12)14(9)4-1-5-15/h2-3,6,15H,1,4-5H2,(H2,12,13)" EV3 InChIKey InChI 1.03 NSMVCZCLMLZSOB-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 EV3 "SYSTEMATIC NAME" ACDLabs 12.01 "3-(2-amino-5-chloro-1H-benzimidazol-1-yl)propan-1-ol" EV3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "3-(2-azanyl-5-chloro-benzimidazol-1-yl)propan-1-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 EV3 "Create component" 2010-06-18 RCSB EV3 "Modify aromatic_flag" 2011-06-04 RCSB EV3 "Modify descriptor" 2011-06-04 RCSB #