data_RHP # _chem_comp.id RHP _chem_comp.name "(3R)-3-(PROP-2-YNYLAMINO)INDAN-5-OL" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H13 N O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "5-HYDROXY-N-PROPARGYL-1(R)-AMINOINDAN" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2004-01-15 _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 187.238 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RHP _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1S3E _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 RHP C13 C13 C 0 1 N N N 54.491 152.119 22.060 1.506 0.949 -4.529 C13 RHP 1 RHP C12 C12 C 0 1 N N N 54.583 152.796 23.166 1.123 0.282 -3.643 C12 RHP 2 RHP C11 C11 C 0 1 N N N 53.531 153.774 23.710 0.642 -0.554 -2.531 C11 RHP 3 RHP N10 N10 N 0 1 N N N 53.759 154.449 24.783 -0.513 0.091 -1.896 N10 RHP 4 RHP C9 C9 C 0 1 N N R 52.734 155.364 25.276 -0.941 -0.790 -0.801 C9 RHP 5 RHP C1 C1 C 0 1 N N N 53.274 156.782 25.505 -2.461 -0.657 -0.570 C1 RHP 6 RHP C2 C2 C 0 1 N N N 52.674 157.310 26.825 -2.536 0.432 0.520 C2 RHP 7 RHP C3 C3 C 0 1 Y N N 52.224 156.056 27.498 -1.219 0.342 1.261 C3 RHP 8 RHP C8 C8 C 0 1 Y N N 52.274 154.987 26.651 -0.303 -0.360 0.502 C8 RHP 9 RHP C7 C7 C 0 1 Y N N 51.905 153.729 27.075 0.979 -0.563 0.981 C7 RHP 10 RHP C4 C4 C 0 1 Y N N 51.815 155.927 28.812 -0.854 0.836 2.503 C4 RHP 11 RHP C5 C5 C 0 1 Y N N 51.443 154.662 29.256 0.421 0.630 2.986 C5 RHP 12 RHP C6 C6 C 0 1 Y N N 51.490 153.575 28.391 1.343 -0.074 2.226 C6 RHP 13 RHP O6 O6 O 0 1 N N N 51.119 152.321 28.832 2.601 -0.279 2.697 O6 RHP 14 RHP H13 H13 H 0 1 N N N 54.413 151.551 21.132 1.849 1.546 -5.322 H13 RHP 15 RHP H111 1H11 H 0 0 N N N 53.265 154.489 22.897 1.439 -0.677 -1.798 H111 RHP 16 RHP H112 2H11 H 0 0 N N N 52.573 153.218 23.843 0.347 -1.532 -2.913 H112 RHP 17 RHP H10 H10 H 0 1 N N N 54.631 154.965 24.666 -1.257 0.090 -2.577 H10 RHP 18 RHP H9 H9 H 0 1 N N N 51.936 155.315 24.497 -0.681 -1.824 -1.026 H9 RHP 19 RHP H11 1H1 H 0 1 N N N 54.387 156.828 25.487 -2.881 -1.596 -0.209 H11 RHP 20 RHP H12 2H1 H 0 1 N N N 53.083 157.461 24.641 -2.964 -0.330 -1.480 H12 RHP 21 RHP H21 1H2 H 0 1 N N N 53.360 157.947 27.430 -3.366 0.232 1.197 H21 RHP 22 RHP H22 2H2 H 0 1 N N N 51.883 158.086 26.703 -2.647 1.416 0.064 H22 RHP 23 RHP H7 H7 H 0 1 N N N 51.940 152.871 26.382 1.697 -1.106 0.385 H7 RHP 24 RHP H4 H4 H 0 1 N N N 51.786 156.802 29.482 -1.572 1.384 3.096 H4 RHP 25 RHP H5 H5 H 0 1 N N N 51.109 154.520 30.297 0.701 1.016 3.955 H5 RHP 26 RHP HO6 HO6 H 0 1 N N N 50.835 152.215 29.732 2.582 -1.111 3.190 HO6 RHP 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 RHP C13 C12 TRIP N N 1 RHP C13 H13 SING N N 2 RHP C12 C11 SING N N 3 RHP C11 N10 SING N N 4 RHP C11 H111 SING N N 5 RHP C11 H112 SING N N 6 RHP N10 C9 SING N N 7 RHP N10 H10 SING N N 8 RHP C9 C1 SING N N 9 RHP C9 C8 SING N N 10 RHP C9 H9 SING N N 11 RHP C1 C2 SING N N 12 RHP C1 H11 SING N N 13 RHP C1 H12 SING N N 14 RHP C2 C3 SING N N 15 RHP C2 H21 SING N N 16 RHP C2 H22 SING N N 17 RHP C3 C8 SING Y N 18 RHP C3 C4 DOUB Y N 19 RHP C8 C7 DOUB Y N 20 RHP C7 C6 SING Y N 21 RHP C7 H7 SING N N 22 RHP C4 C5 SING Y N 23 RHP C4 H4 SING N N 24 RHP C5 C6 DOUB Y N 25 RHP C5 H5 SING N N 26 RHP C6 O6 SING N N 27 RHP O6 HO6 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 RHP SMILES ACDLabs 10.04 "Oc1ccc2c(c1)C(NCC#C)CC2" RHP SMILES_CANONICAL CACTVS 3.341 "Oc1ccc2CC[C@@H](NCC#C)c2c1" RHP SMILES CACTVS 3.341 "Oc1ccc2CC[CH](NCC#C)c2c1" RHP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C#CCN[C@@H]1CCc2c1cc(cc2)O" RHP SMILES "OpenEye OEToolkits" 1.5.0 "C#CCNC1CCc2c1cc(cc2)O" RHP InChI InChI 1.03 "InChI=1S/C12H13NO/c1-2-7-13-12-6-4-9-3-5-10(14)8-11(9)12/h1,3,5,8,12-14H,4,6-7H2/t12-/m1/s1" RHP InChIKey InChI 1.03 NRSDGDXUWMMUEV-GFCCVEGCSA-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 RHP "SYSTEMATIC NAME" ACDLabs 10.04 "(3R)-3-(prop-2-yn-1-ylamino)-2,3-dihydro-1H-inden-5-ol" RHP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(3R)-3-(prop-2-ynylamino)-2,3-dihydro-1H-inden-5-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 RHP "Create component" 2004-01-15 RCSB RHP "Modify descriptor" 2011-06-04 RCSB RHP "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id RHP _pdbx_chem_comp_synonyms.name "5-HYDROXY-N-PROPARGYL-1(R)-AMINOINDAN" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##