data_JVZ # _chem_comp.id JVZ _chem_comp.name "(2~{S})-1-(benzimidazol-1-yl)-3-(2,3-dihydro-1~{H}-inden-5-yloxy)propan-2-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H20 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-04-05 _chem_comp.pdbx_modified_date 2019-12-20 _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 308.374 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JVZ _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 6R9W _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 JVZ C02 C1 C 0 1 N N S 7.348 -46.120 89.498 -0.914 -0.377 0.141 C02 JVZ 1 JVZ C03 C2 C 0 1 N N N 6.554 -46.253 88.141 0.497 -0.511 -0.437 C03 JVZ 2 JVZ C05 C3 C 0 1 Y N N 4.467 -45.170 88.870 2.753 -0.014 0.125 C05 JVZ 3 JVZ C06 C4 C 0 1 Y N N 4.129 -46.267 89.733 3.726 0.486 0.976 C06 JVZ 4 JVZ C07 C5 C 0 1 Y N N 3.020 -46.214 90.615 5.060 0.439 0.611 C07 JVZ 5 JVZ C08 C6 C 0 1 N N N 2.411 -47.252 91.619 6.295 0.911 1.348 C08 JVZ 6 JVZ C09 C7 C 0 1 N N N 0.987 -46.746 91.979 7.476 0.203 0.652 C09 JVZ 7 JVZ C10 C8 C 0 1 N N N 1.109 -45.234 91.714 6.926 -0.040 -0.770 C10 JVZ 8 JVZ C11 C9 C 0 1 Y N N 2.249 -45.053 90.660 5.423 -0.108 -0.607 C11 JVZ 9 JVZ C12 C10 C 0 1 Y N N 2.605 -43.977 89.815 4.450 -0.608 -1.457 C12 JVZ 10 JVZ C13 C11 C 0 1 Y N N 3.700 -44.027 88.939 3.119 -0.562 -1.095 C13 JVZ 11 JVZ C14 C12 C 0 1 N N N 8.439 -45.020 89.516 -1.914 -1.064 -0.790 C14 JVZ 12 JVZ C16 C13 C 0 1 Y N N 9.490 -44.754 87.111 -4.161 -0.009 -0.255 C16 JVZ 13 JVZ C17 C14 C 0 1 Y N N 8.533 -44.097 86.370 -4.165 1.239 -0.862 C17 JVZ 14 JVZ C18 C15 C 0 1 Y N N 8.783 -43.801 85.044 -5.271 2.054 -0.742 C18 JVZ 15 JVZ C19 C16 C 0 1 Y N N 10.030 -44.162 84.433 -6.379 1.634 -0.021 C19 JVZ 16 JVZ C20 C17 C 0 1 Y N N 10.989 -44.814 85.171 -6.393 0.408 0.584 C20 JVZ 17 JVZ C21 C18 C 0 1 Y N N 10.748 -45.125 86.532 -5.281 -0.431 0.481 C21 JVZ 18 JVZ C23 C19 C 0 1 Y N N 10.756 -45.781 88.635 -3.809 -2.029 0.565 C23 JVZ 19 JVZ N15 N1 N 0 1 Y N N 9.524 -45.191 88.470 -3.246 -1.040 -0.180 N15 JVZ 20 JVZ N22 N2 N 0 1 Y N N 11.514 -45.769 87.530 -4.998 -1.672 0.955 N22 JVZ 21 JVZ O01 O1 O 0 1 N N N 8.015 -47.299 89.700 -1.249 1.007 0.262 O01 JVZ 22 JVZ O04 O2 O 0 1 N N N 5.560 -45.225 87.998 1.444 0.028 0.488 O04 JVZ 23 JVZ H021 H1 H 0 0 N N N 6.628 -45.921 90.306 -0.950 -0.847 1.124 H021 JVZ 24 JVZ H031 H2 H 0 0 N N N 6.057 -47.234 88.115 0.719 -1.564 -0.612 H031 JVZ 25 JVZ H032 H3 H 0 0 N N N 7.265 -46.179 87.305 0.557 0.035 -1.378 H032 JVZ 26 JVZ H061 H4 H 0 0 N N N 4.738 -47.159 89.710 3.443 0.913 1.927 H061 JVZ 27 JVZ H081 H5 H 0 0 N N N 2.352 -48.245 91.148 6.398 1.993 1.260 H081 JVZ 28 JVZ H082 H6 H 0 0 N N N 3.032 -47.312 92.525 6.244 0.620 2.397 H082 JVZ 29 JVZ H091 H7 H 0 0 N N N 0.224 -47.205 91.333 8.353 0.849 0.623 H091 JVZ 30 JVZ H092 H8 H 0 0 N N N 0.745 -46.949 93.033 7.708 -0.740 1.147 H092 JVZ 31 JVZ H101 H9 H 0 0 N N N 1.365 -44.706 92.644 7.199 0.786 -1.427 H101 JVZ 32 JVZ H102 H10 H 0 0 N N N 0.161 -44.841 91.318 7.308 -0.980 -1.167 H102 JVZ 33 JVZ H121 H11 H 0 0 N N N 2.008 -43.077 89.845 4.735 -1.034 -2.408 H121 JVZ 34 JVZ H131 H12 H 0 0 N N N 3.941 -43.174 88.322 2.364 -0.952 -1.762 H131 JVZ 35 JVZ H141 H13 H 0 0 N N N 8.915 -45.024 90.508 -1.942 -0.538 -1.745 H141 JVZ 36 JVZ H142 H14 H 0 0 N N N 7.950 -44.049 89.348 -1.608 -2.097 -0.953 H142 JVZ 37 JVZ H171 H15 H 0 0 N N N 7.594 -43.815 86.822 -3.305 1.571 -1.424 H171 JVZ 38 JVZ H181 H16 H 0 0 N N N 8.031 -43.292 84.460 -5.275 3.025 -1.214 H181 JVZ 39 JVZ H191 H17 H 0 0 N N N 10.215 -43.922 83.396 -7.238 2.282 0.065 H191 JVZ 40 JVZ H201 H18 H 0 0 N N N 11.927 -45.090 84.713 -7.261 0.092 1.144 H201 JVZ 41 JVZ H231 H19 H 0 0 N N N 11.082 -46.214 89.569 -3.337 -2.970 0.803 H231 JVZ 42 JVZ H011 H20 H 0 0 N N N 8.505 -47.251 90.513 -1.237 1.490 -0.576 H011 JVZ 43 # # 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 JVZ C19 C18 DOUB Y N 1 JVZ C19 C20 SING Y N 2 JVZ C18 C17 SING Y N 3 JVZ C20 C21 DOUB Y N 4 JVZ C17 C16 DOUB Y N 5 JVZ C21 C16 SING Y N 6 JVZ C21 N22 SING Y N 7 JVZ C16 N15 SING Y N 8 JVZ N22 C23 DOUB Y N 9 JVZ O04 C03 SING N N 10 JVZ O04 C05 SING N N 11 JVZ C03 C02 SING N N 12 JVZ N15 C23 SING Y N 13 JVZ N15 C14 SING N N 14 JVZ C05 C13 DOUB Y N 15 JVZ C05 C06 SING Y N 16 JVZ C13 C12 SING Y N 17 JVZ C02 C14 SING N N 18 JVZ C02 O01 SING N N 19 JVZ C06 C07 DOUB Y N 20 JVZ C12 C11 DOUB Y N 21 JVZ C07 C11 SING Y N 22 JVZ C07 C08 SING N N 23 JVZ C11 C10 SING N N 24 JVZ C08 C09 SING N N 25 JVZ C10 C09 SING N N 26 JVZ C02 H021 SING N N 27 JVZ C03 H031 SING N N 28 JVZ C03 H032 SING N N 29 JVZ C06 H061 SING N N 30 JVZ C08 H081 SING N N 31 JVZ C08 H082 SING N N 32 JVZ C09 H091 SING N N 33 JVZ C09 H092 SING N N 34 JVZ C10 H101 SING N N 35 JVZ C10 H102 SING N N 36 JVZ C12 H121 SING N N 37 JVZ C13 H131 SING N N 38 JVZ C14 H141 SING N N 39 JVZ C14 H142 SING N N 40 JVZ C17 H171 SING N N 41 JVZ C18 H181 SING N N 42 JVZ C19 H191 SING N N 43 JVZ C20 H201 SING N N 44 JVZ C23 H231 SING N N 45 JVZ O01 H011 SING N N 46 # # 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 JVZ InChI InChI 1.03 "InChI=1S/C19H20N2O2/c22-16(11-21-13-20-18-6-1-2-7-19(18)21)12-23-17-9-8-14-4-3-5-15(14)10-17/h1-2,6-10,13,16,22H,3-5,11-12H2/t16-/m0/s1" JVZ InChIKey InChI 1.03 OZCCXUVVMPVMIB-INIZCTEOSA-N JVZ SMILES_CANONICAL CACTVS 3.385 "O[C@H](COc1ccc2CCCc2c1)Cn3cnc4ccccc34" JVZ SMILES CACTVS 3.385 "O[CH](COc1ccc2CCCc2c1)Cn3cnc4ccccc34" JVZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)ncn2C[C@@H](COc3ccc4c(c3)CCC4)O" JVZ SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)ncn2CC(COc3ccc4c(c3)CCC4)O" # _pdbx_chem_comp_identifier.comp_id JVZ _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "(2~{S})-1-(benzimidazol-1-yl)-3-(2,3-dihydro-1~{H}-inden-5-yloxy)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 JVZ "Create component" 2019-04-05 RCSB JVZ "Initial release" 2019-12-25 RCSB ##