data_DJO # _chem_comp.id DJO _chem_comp.name "(phenylmethyl) (2S)-2-(hydroxymethyl)-2,3-dihydroindole-1-carboxylate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H17 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "Benzyl 2-(Hydroxymethyl)-1-Indolinecarboxylate" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-08-02 _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 283.322 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DJO _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 6KL5 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 DJO CAE C1 C 0 1 N N S 32.612 24.599 24.485 2.984 -1.033 -0.408 CAE DJO 1 DJO CAF C2 C 0 1 N N N 32.573 25.570 23.377 3.914 0.187 -0.296 CAF DJO 2 DJO CAG C3 C 0 1 Y N N 31.065 25.796 23.137 2.981 1.361 -0.103 CAG DJO 3 DJO CAH C4 C 0 1 Y N N 30.350 25.190 24.163 1.677 0.892 -0.102 CAH DJO 4 DJO CAI C5 C 0 1 N N N 33.698 25.066 25.511 3.273 -2.026 0.719 CAI DJO 5 DJO CAJ C6 C 0 1 Y N N 30.342 26.520 22.034 3.241 2.708 0.058 CAJ DJO 6 DJO CAK C7 C 0 1 Y N N 28.840 25.259 24.171 0.630 1.801 0.062 CAK DJO 7 DJO CAL C8 C 0 1 N N N 30.982 23.971 26.402 0.498 -1.229 -0.319 CAL DJO 8 DJO CAM C9 C 0 1 Y N N 29.008 26.582 22.045 2.199 3.602 0.221 CAM DJO 9 DJO CAN C10 C 0 1 Y N N 28.196 25.902 23.195 0.894 3.145 0.222 CAN DJO 10 DJO CAO C11 C 0 1 N N N 32.410 22.174 27.086 -1.874 -1.482 -0.243 CAO DJO 11 DJO CAP C12 C 0 1 Y N N 32.326 20.657 27.029 -3.114 -0.641 -0.078 CAP DJO 12 DJO CAQ C13 C 0 1 Y N N 32.065 20.071 25.887 -3.625 -0.402 1.184 CAQ DJO 13 DJO CAR C14 C 0 1 Y N N 32.514 19.828 28.298 -3.737 -0.103 -1.189 CAR DJO 14 DJO CAS C15 C 0 1 Y N N 31.959 18.552 25.852 -4.762 0.368 1.336 CAS DJO 15 DJO CAT C16 C 0 1 Y N N 32.422 18.518 28.277 -4.874 0.668 -1.037 CAT DJO 16 DJO CAU C17 C 0 1 Y N N 32.111 17.845 26.953 -5.389 0.901 0.224 CAU DJO 17 DJO NAD N1 N 0 1 N N N 31.329 24.545 25.109 1.628 -0.495 -0.277 NAD DJO 18 DJO OAA O1 O 0 1 N N N 34.517 25.980 24.844 2.436 -3.174 0.567 OAA DJO 19 DJO OAB O2 O 0 1 N N N 31.151 22.602 26.652 -0.700 -0.629 -0.187 OAB DJO 20 DJO OAC O3 O 0 1 N N N 30.517 24.662 27.245 0.561 -2.432 -0.476 OAC DJO 21 DJO H1 H1 H 0 1 N N N 32.895 23.608 24.102 3.108 -1.515 -1.378 H1 DJO 22 DJO H2 H2 H 0 1 N N N 33.055 25.158 22.478 4.576 0.082 0.564 H2 DJO 23 DJO H3 H3 H 0 1 N N N 33.069 26.509 23.662 4.496 0.307 -1.210 H3 DJO 24 DJO H4 H4 H 0 1 N N N 33.219 25.548 26.376 4.319 -2.330 0.676 H4 DJO 25 DJO H5 H5 H 0 1 N N N 34.291 24.205 25.853 3.071 -1.554 1.680 H5 DJO 26 DJO H6 H6 H 0 1 N N N 30.900 26.988 21.236 4.261 3.064 0.056 H6 DJO 27 DJO H7 H7 H 0 1 N N N 28.282 24.788 24.967 -0.391 1.450 0.065 H7 DJO 28 DJO H8 H8 H 0 1 N N N 28.488 27.104 21.256 2.404 4.655 0.347 H8 DJO 29 DJO H9 H9 H 0 1 N N N 27.117 25.952 23.200 0.080 3.842 0.349 H9 DJO 30 DJO H10 H10 H 0 1 N N N 33.201 22.547 26.418 -1.826 -2.218 0.559 H10 DJO 31 DJO H11 H11 H 0 1 N N N 32.606 22.516 28.113 -1.907 -1.993 -1.205 H11 DJO 32 DJO H12 H12 H 0 1 N N N 31.928 20.653 24.988 -3.135 -0.819 2.053 H12 DJO 33 DJO H13 H13 H 0 1 N N N 32.727 20.329 29.231 -3.335 -0.286 -2.174 H13 DJO 34 DJO H14 H14 H 0 1 N N N 31.758 18.051 24.917 -5.162 0.554 2.322 H14 DJO 35 DJO H15 H15 H 0 1 N N N 32.564 17.937 29.176 -5.361 1.089 -1.905 H15 DJO 36 DJO H16 H16 H 0 1 N N N 32.013 16.770 26.913 -6.278 1.503 0.342 H16 DJO 37 DJO H17 H17 H 0 1 N N N 35.193 26.290 25.435 2.565 -3.848 1.249 H17 DJO 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 DJO CAJ CAM SING Y N 1 DJO CAJ CAG DOUB Y N 2 DJO CAM CAN DOUB Y N 3 DJO CAG CAF SING N N 4 DJO CAG CAH SING Y N 5 DJO CAN CAK SING Y N 6 DJO CAF CAE SING N N 7 DJO CAH CAK DOUB Y N 8 DJO CAH NAD SING N N 9 DJO CAE NAD SING N N 10 DJO CAE CAI SING N N 11 DJO OAA CAI SING N N 12 DJO NAD CAL SING N N 13 DJO CAS CAQ DOUB Y N 14 DJO CAS CAU SING Y N 15 DJO CAQ CAP SING Y N 16 DJO CAL OAB SING N N 17 DJO CAL OAC DOUB N N 18 DJO OAB CAO SING N N 19 DJO CAU CAT DOUB Y N 20 DJO CAP CAO SING N N 21 DJO CAP CAR DOUB Y N 22 DJO CAT CAR SING Y N 23 DJO CAE H1 SING N N 24 DJO CAF H2 SING N N 25 DJO CAF H3 SING N N 26 DJO CAI H4 SING N N 27 DJO CAI H5 SING N N 28 DJO CAJ H6 SING N N 29 DJO CAK H7 SING N N 30 DJO CAM H8 SING N N 31 DJO CAN H9 SING N N 32 DJO CAO H10 SING N N 33 DJO CAO H11 SING N N 34 DJO CAQ H12 SING N N 35 DJO CAR H13 SING N N 36 DJO CAS H14 SING N N 37 DJO CAT H15 SING N N 38 DJO CAU H16 SING N N 39 DJO OAA H17 SING N N 40 # # 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 DJO InChI InChI 1.03 "InChI=1S/C17H17NO3/c19-11-15-10-14-8-4-5-9-16(14)18(15)17(20)21-12-13-6-2-1-3-7-13/h1-9,15,19H,10-12H2/t15-/m0/s1" DJO InChIKey InChI 1.03 QSMOQTIGILELKY-HNNXBMFYSA-N DJO SMILES_CANONICAL CACTVS 3.385 "OC[C@@H]1Cc2ccccc2N1C(=O)OCc3ccccc3" DJO SMILES CACTVS 3.385 "OC[CH]1Cc2ccccc2N1C(=O)OCc3ccccc3" DJO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)COC(=O)N2c3ccccc3C[C@H]2CO" DJO SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)COC(=O)N2c3ccccc3CC2CO" # _pdbx_chem_comp_identifier.comp_id DJO _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 "(phenylmethyl) (2~{S})-2-(hydroxymethyl)-2,3-dihydroindole-1-carboxylate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site DJO "Create component" 2019-08-02 PDBJ DJO "Initial release" 2020-03-25 RCSB DJO "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id DJO _pdbx_chem_comp_synonyms.name "Benzyl 2-(Hydroxymethyl)-1-Indolinecarboxylate" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##