data_P57 # _chem_comp.id P57 _chem_comp.name "3-[(1H-imidazol-1-yl)methyl]-2-phenyl-1H-indole" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H15 N3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-07-31 _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 273.332 _chem_comp.one_letter_code ? _chem_comp.three_letter_code P57 _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 6PYA _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 P57 CAA C1 C 0 1 Y N N -15.110 -31.600 -2.320 -3.167 0.319 0.715 CAA P57 1 P57 CAB C2 C 0 1 Y N N -14.486 -32.594 -1.576 -4.375 -0.192 0.333 CAB P57 2 P57 CAC C3 C 0 1 Y N N -13.578 -33.441 -2.212 -4.442 -1.376 -0.389 CAC P57 3 P57 CAD C4 C 0 1 Y N N -13.286 -33.300 -3.565 -3.295 -2.056 -0.733 CAD P57 4 P57 CAE C5 C 0 1 Y N N -13.918 -32.280 -4.319 -2.053 -1.555 -0.355 CAE P57 5 P57 CAF C6 C 0 1 Y N N -14.822 -31.460 -3.703 -1.989 -0.351 0.372 CAF P57 6 P57 CAG C7 C 0 1 Y N N -15.287 -30.559 -4.703 -0.571 -0.094 0.615 CAG P57 7 P57 CAI C8 C 0 1 Y N N -14.635 -30.919 -5.881 0.119 -1.113 0.045 CAI P57 8 P57 CAJ C9 C 0 1 Y N N -14.752 -30.252 -7.230 1.591 -1.251 0.045 CAJ P57 9 P57 CAK C10 C 0 1 Y N N -14.455 -30.966 -8.381 2.269 -1.526 -1.144 CAK P57 10 P57 CAL C11 C 0 1 Y N N -14.545 -30.310 -9.589 3.642 -1.653 -1.138 CAL P57 11 P57 CAM C12 C 0 1 Y N N -14.886 -28.970 -9.641 4.348 -1.509 0.043 CAM P57 12 P57 CAN C13 C 0 1 Y N N -15.150 -28.254 -8.493 3.683 -1.237 1.225 CAN P57 13 P57 CAO C14 C 0 1 Y N N -15.065 -28.908 -7.278 2.310 -1.102 1.232 CAO P57 14 P57 CAP C15 C 0 1 N N N -16.325 -29.451 -4.479 0.014 1.081 1.356 CAP P57 15 P57 CAR C16 C 0 1 Y N N -16.413 -27.222 -3.438 1.464 2.425 -0.196 CAR P57 16 P57 CAT C17 C 0 1 Y N N -14.328 -26.723 -3.255 0.054 3.910 -0.878 CAT P57 17 P57 CAU C18 C 0 1 Y N N -14.436 -27.975 -3.831 -0.607 3.112 -0.018 CAU P57 18 P57 NAH N1 N 0 1 Y N N -13.833 -31.932 -5.636 -0.761 -1.988 -0.550 NAH P57 19 P57 NAQ N2 N 0 1 Y N N -15.732 -28.237 -3.937 0.285 2.168 0.412 NAQ P57 20 P57 NAS N3 N 0 1 Y N N -15.565 -26.293 -3.046 1.318 3.471 -0.963 NAS P57 21 P57 H1 H1 H 0 1 N N N -15.815 -30.933 -1.846 -3.122 1.241 1.277 H1 P57 22 P57 H2 H2 H 0 1 N N N -14.700 -32.709 -0.524 -5.284 0.328 0.595 H2 P57 23 P57 H3 H3 H 0 1 N N N -13.093 -34.221 -1.644 -5.405 -1.768 -0.684 H3 P57 24 P57 H4 H4 H 0 1 N N N -12.580 -33.966 -4.039 -3.359 -2.977 -1.295 H4 P57 25 P57 H5 H5 H 0 1 N N N -14.162 -32.004 -8.332 1.719 -1.639 -2.067 H5 P57 26 P57 H6 H6 H 0 1 N N N -14.347 -30.847 -10.505 4.168 -1.865 -2.058 H6 P57 27 P57 H7 H7 H 0 1 N N N -14.946 -28.476 -10.599 5.424 -1.609 0.042 H7 P57 28 P57 H8 H8 H 0 1 N N N -15.417 -27.209 -8.542 4.239 -1.127 2.144 H8 P57 29 P57 H9 H9 H 0 1 N N N -15.244 -28.365 -6.362 1.791 -0.890 2.155 H9 P57 30 P57 H10 H10 H 0 1 N N N -16.801 -29.213 -5.442 -0.694 1.423 2.111 H10 P57 31 P57 H11 H11 H 0 1 N N N -17.086 -29.817 -3.775 0.943 0.779 1.840 H11 P57 32 P57 H12 H12 H 0 1 N N N -17.489 -27.163 -3.363 2.376 1.863 -0.065 H12 P57 33 P57 H13 H13 H 0 1 N N N -13.414 -26.197 -3.021 -0.360 4.759 -1.402 H13 P57 34 P57 H14 H14 H 0 1 N N N -13.622 -28.616 -4.136 -1.645 3.196 0.271 H14 P57 35 P57 H15 H15 H 0 1 N N N -13.249 -32.380 -6.313 -0.509 -2.797 -1.023 H15 P57 36 # # 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 P57 CAM CAL DOUB Y N 1 P57 CAM CAN SING Y N 2 P57 CAL CAK SING Y N 3 P57 CAN CAO DOUB Y N 4 P57 CAK CAJ DOUB Y N 5 P57 CAO CAJ SING Y N 6 P57 CAJ CAI SING N N 7 P57 CAI NAH SING Y N 8 P57 CAI CAG DOUB Y N 9 P57 NAH CAE SING Y N 10 P57 CAG CAP SING N N 11 P57 CAG CAF SING Y N 12 P57 CAP NAQ SING N N 13 P57 CAE CAF DOUB Y N 14 P57 CAE CAD SING Y N 15 P57 NAQ CAU SING Y N 16 P57 NAQ CAR SING Y N 17 P57 CAU CAT DOUB Y N 18 P57 CAF CAA SING Y N 19 P57 CAD CAC DOUB Y N 20 P57 CAR NAS DOUB Y N 21 P57 CAT NAS SING Y N 22 P57 CAA CAB DOUB Y N 23 P57 CAC CAB SING Y N 24 P57 CAA H1 SING N N 25 P57 CAB H2 SING N N 26 P57 CAC H3 SING N N 27 P57 CAD H4 SING N N 28 P57 CAK H5 SING N N 29 P57 CAL H6 SING N N 30 P57 CAM H7 SING N N 31 P57 CAN H8 SING N N 32 P57 CAO H9 SING N N 33 P57 CAP H10 SING N N 34 P57 CAP H11 SING N N 35 P57 CAR H12 SING N N 36 P57 CAT H13 SING N N 37 P57 CAU H14 SING N N 38 P57 NAH H15 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 P57 SMILES ACDLabs 12.01 "c1cccc3c1c(Cn2cncc2)c(n3)c4ccccc4" P57 InChI InChI 1.03 "InChI=1S/C18H15N3/c1-2-6-14(7-3-1)18-16(12-21-11-10-19-13-21)15-8-4-5-9-17(15)20-18/h1-11,13,20H,12H2" P57 InChIKey InChI 1.03 RFRCCSUYEPHDFA-UHFFFAOYSA-N P57 SMILES_CANONICAL CACTVS 3.385 "C(n1ccnc1)c2c([nH]c3ccccc23)c4ccccc4" P57 SMILES CACTVS 3.385 "C(n1ccnc1)c2c([nH]c3ccccc23)c4ccccc4" P57 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)c2c(c3ccccc3[nH]2)Cn4ccnc4" P57 SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)c2c(c3ccccc3[nH]2)Cn4ccnc4" # # 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 P57 "SYSTEMATIC NAME" ACDLabs 12.01 "3-[(1H-imidazol-1-yl)methyl]-2-phenyl-1H-indole" P57 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "3-(imidazol-1-ylmethyl)-2-phenyl-1~{H}-indole" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site P57 "Create component" 2019-07-31 RCSB P57 "Initial release" 2019-12-25 RCSB ##