data_RNP # _chem_comp.id RNP _chem_comp.name "(1E,2R)-1-(ISOPROPYLIMINO)-3-(1-NAPHTHYLOXY)PROPAN-2-OL" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H19 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2002-10-03 _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 257.328 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RNP _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 1H46 _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 RNP C1 C1 C 0 1 Y N N 3.931 9.075 25.832 -0.220 0.191 -1.436 C1 RNP 1 RNP C2 C2 C 0 1 Y N N 4.012 9.770 24.636 -1.557 0.250 -1.155 C2 RNP 2 RNP C3 C3 C 0 1 Y N N 3.494 11.071 24.541 -2.505 0.144 -2.168 C3 RNP 3 RNP C4 C4 C 0 1 Y N N 2.894 11.718 25.630 -2.131 -0.020 -3.467 C4 RNP 4 RNP C5 C5 C 0 1 Y N N 2.216 11.672 27.992 -0.345 -0.256 -5.127 C5 RNP 5 RNP C6 C6 C 0 1 Y N N 2.161 10.956 29.189 0.985 -0.315 -5.409 C6 RNP 6 RNP C7 C7 C 0 1 Y N N 2.658 9.660 29.312 1.938 -0.210 -4.398 C7 RNP 7 RNP C8 C8 C 0 1 Y N N 3.246 9.032 28.219 1.566 -0.045 -3.098 C8 RNP 8 RNP C9 C9 C 0 1 Y N N 3.322 9.717 27.017 0.202 0.026 -2.770 C9 RNP 9 RNP C10 C10 C 0 1 Y N N 2.787 11.087 26.867 -0.766 -0.086 -3.797 C10 RNP 10 RNP O1 O1 O 0 1 N N N 4.414 7.806 25.998 0.692 0.295 -0.436 O1 RNP 11 RNP C11 C11 C 0 1 N N N 5.105 7.165 24.898 -0.041 0.457 0.778 C11 RNP 12 RNP C12 C12 C 0 1 N N R 5.780 5.875 25.309 0.933 0.582 1.951 C12 RNP 13 RNP O2 O2 O 0 1 N N N 6.377 6.029 26.600 1.734 -0.598 2.032 O2 RNP 14 RNP C13 C13 C 0 1 N N N 6.866 5.538 24.322 0.159 0.752 3.232 C13 RNP 15 RNP N1 N1 N 0 1 N N N 7.246 4.258 24.260 0.288 -0.101 4.176 N1 RNP 16 RNP C14 C14 C 0 1 N N N 7.192 3.347 25.401 -0.464 0.063 5.422 C14 RNP 17 RNP C15 C15 C 0 1 N N N 6.838 1.949 24.898 -1.368 -1.151 5.637 C15 RNP 18 RNP C16 C16 C 0 1 N N N 8.550 3.294 26.096 0.510 0.188 6.594 C16 RNP 19 RNP H2 H2 H 0 1 N N N 4.484 9.300 23.757 -1.881 0.380 -0.134 H2 RNP 20 RNP H3 H3 H 0 1 N N N 3.561 11.602 23.577 -3.555 0.193 -1.920 H3 RNP 21 RNP H4 H4 H 0 1 N N N 2.501 12.741 25.506 -2.880 -0.101 -4.241 H4 RNP 22 RNP H5 H5 H 0 1 N N N 1.809 12.696 27.939 -1.072 -0.339 -5.921 H5 RNP 23 RNP H6 H6 H 0 1 N N N 1.706 11.435 30.072 1.306 -0.445 -6.432 H6 RNP 24 RNP H7 H7 H 0 1 N N N 2.585 9.131 30.277 2.987 -0.260 -4.648 H7 RNP 25 RNP H8 H8 H 0 1 N N N 3.645 8.007 28.308 2.315 0.034 -2.325 H8 RNP 26 RNP H111 1H11 H 0 0 N N N 5.831 7.863 24.420 -0.685 -0.408 0.932 H111 RNP 27 RNP H112 2H11 H 0 0 N N N 4.419 7.001 24.035 -0.652 1.358 0.717 H112 RNP 28 RNP H12 H12 H 0 1 N N N 5.030 5.051 25.338 1.577 1.448 1.797 H12 RNP 29 RNP HA HA H 0 1 N N N 6.801 5.219 26.858 1.127 -1.339 2.167 HA RNP 30 RNP H13 H13 H 0 1 N N N 7.326 6.310 23.681 -0.504 1.595 3.354 H13 RNP 31 RNP H14 H14 H 0 1 N N N 6.415 3.694 26.122 -1.075 0.964 5.360 H14 RNP 32 RNP H151 1H15 H 0 0 N N N 6.797 1.254 25.769 -1.928 -1.028 6.564 H151 RNP 33 RNP H152 2H15 H 0 0 N N N 7.533 1.594 24.102 -2.063 -1.240 4.802 H152 RNP 34 RNP H153 3H15 H 0 0 N N N 5.898 1.937 24.299 -0.757 -2.052 5.699 H153 RNP 35 RNP H161 1H16 H 0 0 N N N 8.509 2.599 26.967 1.121 -0.712 6.656 H161 RNP 36 RNP H162 2H16 H 0 0 N N N 8.908 4.308 26.389 1.154 1.054 6.441 H162 RNP 37 RNP H163 3H16 H 0 0 N N N 9.370 3.029 25.389 -0.049 0.311 7.521 H163 RNP 38 # 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 RNP C1 C2 DOUB Y N 1 RNP C1 C9 SING Y N 2 RNP C1 O1 SING N N 3 RNP C2 C3 SING Y N 4 RNP C2 H2 SING N N 5 RNP C3 C4 DOUB Y N 6 RNP C3 H3 SING N N 7 RNP C4 C10 SING Y N 8 RNP C4 H4 SING N N 9 RNP C5 C6 DOUB Y N 10 RNP C5 C10 SING Y N 11 RNP C5 H5 SING N N 12 RNP C6 C7 SING Y N 13 RNP C6 H6 SING N N 14 RNP C7 C8 DOUB Y N 15 RNP C7 H7 SING N N 16 RNP C8 C9 SING Y N 17 RNP C8 H8 SING N N 18 RNP C9 C10 DOUB Y N 19 RNP O1 C11 SING N N 20 RNP C11 C12 SING N N 21 RNP C11 H111 SING N N 22 RNP C11 H112 SING N N 23 RNP C12 O2 SING N N 24 RNP C12 C13 SING N N 25 RNP C12 H12 SING N N 26 RNP O2 HA SING N N 27 RNP C13 N1 DOUB N N 28 RNP C13 H13 SING N N 29 RNP N1 C14 SING N N 30 RNP C14 C15 SING N N 31 RNP C14 C16 SING N N 32 RNP C14 H14 SING N N 33 RNP C15 H151 SING N N 34 RNP C15 H152 SING N N 35 RNP C15 H153 SING N N 36 RNP C16 H161 SING N N 37 RNP C16 H162 SING N N 38 RNP C16 H163 SING N N 39 # 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 RNP SMILES ACDLabs 10.04 "N(=C\C(O)COc2cccc1ccccc12)\C(C)C" RNP SMILES_CANONICAL CACTVS 3.341 "CC(C)N=C[C@@H](O)COc1cccc2ccccc12" RNP SMILES CACTVS 3.341 "CC(C)N=C[CH](O)COc1cccc2ccccc12" RNP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)N=C[C@H](COc1cccc2c1cccc2)O" RNP SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)N=CC(COc1cccc2c1cccc2)O" RNP InChI InChI 1.03 "InChI=1S/C16H19NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-10,12,14,18H,11H2,1-2H3/b17-10-/t14-/m1/s1" RNP InChIKey InChI 1.03 LLOTXRYLQVWOGC-AYCSXLNKSA-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 RNP "SYSTEMATIC NAME" ACDLabs 10.04 "(1Z,2R)-1-[(1-methylethyl)imino]-3-(naphthalen-1-yloxy)propan-2-ol" RNP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-1-naphthalen-1-yloxy-3-propan-2-ylimino-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 RNP "Create component" 2002-10-03 EBI RNP "Modify descriptor" 2011-06-04 RCSB #