data_DQ6 # _chem_comp.id DQ6 _chem_comp.name "(2S)-2-AMINO-5-(3-METHYLPHENYL)-5,5-DIPHENYLPROPANOIC ACID" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H25 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-10-24 _chem_comp.pdbx_modified_date 2014-09-05 _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 359.461 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DQ6 _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 4A50 _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 DQ6 CAA CAA C 0 1 N N N 17.002 6.449 -21.420 5.398 -0.578 -0.189 CAA DQ6 1 DQ6 CAV CAV C 0 1 Y N N 16.053 7.301 -22.255 4.139 -0.622 0.639 CAV DQ6 2 DQ6 CAR CAR C 0 1 Y N N 14.867 6.742 -22.728 2.923 -0.300 0.065 CAR DQ6 3 DQ6 CAL CAL C 0 1 Y N N 16.384 8.629 -22.526 4.200 -0.989 1.970 CAL DQ6 4 DQ6 CAK CAK C 0 1 Y N N 15.514 9.403 -23.290 3.046 -1.028 2.730 CAK DQ6 5 DQ6 CAQ CAQ C 0 1 Y N N 14.319 8.848 -23.755 1.831 -0.701 2.158 CAQ DQ6 6 DQ6 CAY CAY C 0 1 Y N N 13.999 7.507 -23.503 1.769 -0.340 0.825 CAY DQ6 7 DQ6 CBA CBA C 0 1 N N N 12.660 6.934 -24.031 0.444 0.012 0.200 CBA DQ6 8 DQ6 CAX CAX C 0 1 Y N N 12.617 5.450 -24.431 0.239 -0.815 -1.043 CAX DQ6 9 DQ6 CAO CAO C 0 1 Y N N 11.416 4.747 -24.313 0.282 -0.215 -2.287 CAO DQ6 10 DQ6 CAI CAI C 0 1 Y N N 11.321 3.410 -24.699 0.095 -0.973 -3.428 CAI DQ6 11 DQ6 CAF CAF C 0 1 Y N N 12.438 2.772 -25.232 -0.135 -2.332 -3.324 CAF DQ6 12 DQ6 CAJ CAJ C 0 1 Y N N 13.634 3.476 -25.370 -0.177 -2.933 -2.079 CAJ DQ6 13 DQ6 CAP CAP C 0 1 Y N N 13.720 4.816 -24.990 0.015 -2.175 -0.939 CAP DQ6 14 DQ6 CAT CAT C 0 1 N N N 11.614 7.209 -22.945 -0.682 -0.277 1.195 CAT DQ6 15 DQ6 CB CB C 0 1 N N N 12.132 6.785 -21.575 -2.034 -0.025 0.524 CB DQ6 16 DQ6 CA CA C 0 1 N N S 11.050 6.925 -20.515 -3.159 -0.456 1.467 CA DQ6 17 DQ6 C C C 0 1 N N N 11.559 6.296 -19.184 -4.490 -0.096 0.857 C DQ6 18 DQ6 OXT OXT O 0 1 N N N 11.600 5.032 -19.096 -4.947 1.163 0.941 OXT DQ6 19 DQ6 O O O 0 1 N N N 11.942 7.097 -18.292 -5.145 -0.941 0.294 O DQ6 20 DQ6 N N N 0 1 N N N 10.763 8.367 -20.411 -3.094 -1.908 1.676 N DQ6 21 DQ6 CAW CAW C 0 1 Y N N 12.223 7.639 -25.313 0.431 1.475 -0.162 CAW DQ6 22 DQ6 CAM CAM C 0 1 Y N N 13.094 7.700 -26.398 1.476 2.292 0.227 CAM DQ6 23 DQ6 CAG CAG C 0 1 Y N N 12.716 8.356 -27.566 1.464 3.634 -0.105 CAG DQ6 24 DQ6 CAE CAE C 0 1 Y N N 11.447 8.916 -27.650 0.407 4.158 -0.826 CAE DQ6 25 DQ6 CAH CAH C 0 1 Y N N 10.564 8.830 -26.574 -0.637 3.341 -1.216 CAH DQ6 26 DQ6 CAN CAN C 0 1 Y N N 10.945 8.184 -25.401 -0.623 1.998 -0.888 CAN DQ6 27 DQ6 HAA1 HAA1 H 0 0 N N N 17.720 5.943 -22.082 5.839 0.416 -0.128 HAA1 DQ6 28 DQ6 HAA2 HAA2 H 0 0 N N N 17.546 7.092 -20.713 6.107 -1.314 0.190 HAA2 DQ6 29 DQ6 HAA3 HAA3 H 0 0 N N N 16.425 5.697 -20.862 5.157 -0.806 -1.228 HAA3 DQ6 30 DQ6 HAR HAR H 0 1 N N N 14.621 5.717 -22.494 2.875 -0.017 -0.976 HAR DQ6 31 DQ6 HAL HAL H 0 1 N N N 17.303 9.051 -22.148 5.150 -1.245 2.417 HAL DQ6 32 DQ6 HAK HAK H 0 1 N N N 15.762 10.428 -23.522 3.093 -1.316 3.770 HAK DQ6 33 DQ6 HAQ HAQ H 0 1 N N N 13.631 9.462 -24.317 0.929 -0.732 2.751 HAQ DQ6 34 DQ6 HAT1 HAT1 H 0 0 N N N 11.387 8.285 -22.927 -0.624 -1.317 1.517 HAT1 DQ6 35 DQ6 HAT2 HAT2 H 0 0 N N N 10.698 6.644 -23.175 -0.579 0.378 2.061 HAT2 DQ6 36 DQ6 HAO HAO H 0 1 N N N 10.545 5.248 -23.916 0.461 0.847 -2.369 HAO DQ6 37 DQ6 HAP HAP H 0 1 N N N 14.643 5.360 -25.130 -0.014 -2.645 0.033 HAP DQ6 38 DQ6 HAI HAI H 0 1 N N N 10.390 2.875 -24.586 0.127 -0.504 -4.400 HAI DQ6 39 DQ6 HAF HAF H 0 1 N N N 12.379 1.738 -25.537 -0.282 -2.925 -4.215 HAF DQ6 40 DQ6 HAJ HAJ H 0 1 N N N 14.503 2.979 -25.775 -0.357 -3.995 -1.998 HAJ DQ6 41 DQ6 HB1C HB1C H 0 0 N N N 12.455 5.735 -21.622 -2.135 1.036 0.298 HB1C DQ6 42 DQ6 HB2C HB2C H 0 0 N N N 12.987 7.420 -21.302 -2.093 -0.601 -0.400 HB2C DQ6 43 DQ6 HA HA H 0 1 N N N 10.149 6.385 -20.841 -3.047 0.054 2.423 HA DQ6 44 DQ6 HN1 HN1 H 0 1 N N N 10.053 8.517 -19.723 -3.787 -2.209 2.345 HN1 DQ6 45 DQ6 HN2 HN2 H 0 1 N N N 11.595 8.854 -20.144 -3.195 -2.405 0.803 HN2 DQ6 46 DQ6 HXT HXT H 0 1 N N N 11.964 4.784 -18.254 -5.806 1.346 0.535 HXT DQ6 47 DQ6 HAM HAM H 0 1 N N N 14.067 7.236 -26.333 2.301 1.882 0.790 HAM DQ6 48 DQ6 HAN HAN H 0 1 N N N 10.259 8.107 -24.571 -1.437 1.358 -1.195 HAN DQ6 49 DQ6 HAG HAG H 0 1 N N N 13.401 8.429 -28.398 2.280 4.273 0.199 HAG DQ6 50 DQ6 HAE HAE H 0 1 N N N 11.143 9.421 -28.555 0.398 5.207 -1.085 HAE DQ6 51 DQ6 HAH HAH H 0 1 N N N 9.579 9.267 -26.651 -1.462 3.750 -1.779 HAH DQ6 52 # 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 DQ6 CAA CAV SING N N 1 DQ6 CAV CAR SING Y N 2 DQ6 CAV CAL DOUB Y N 3 DQ6 CAR CAY DOUB Y N 4 DQ6 CAL CAK SING Y N 5 DQ6 CAK CAQ DOUB Y N 6 DQ6 CAQ CAY SING Y N 7 DQ6 CAY CBA SING N N 8 DQ6 CBA CAX SING N N 9 DQ6 CBA CAT SING N N 10 DQ6 CBA CAW SING N N 11 DQ6 CAX CAO SING Y N 12 DQ6 CAX CAP DOUB Y N 13 DQ6 CAO CAI DOUB Y N 14 DQ6 CAI CAF SING Y N 15 DQ6 CAF CAJ DOUB Y N 16 DQ6 CAJ CAP SING Y N 17 DQ6 CAT CB SING N N 18 DQ6 CB CA SING N N 19 DQ6 CA C SING N N 20 DQ6 CA N SING N N 21 DQ6 C OXT SING N N 22 DQ6 C O DOUB N N 23 DQ6 CAW CAM SING Y N 24 DQ6 CAW CAN DOUB Y N 25 DQ6 CAM CAG DOUB Y N 26 DQ6 CAG CAE SING Y N 27 DQ6 CAE CAH DOUB Y N 28 DQ6 CAH CAN SING Y N 29 DQ6 CAA HAA1 SING N N 30 DQ6 CAA HAA2 SING N N 31 DQ6 CAA HAA3 SING N N 32 DQ6 CAR HAR SING N N 33 DQ6 CAL HAL SING N N 34 DQ6 CAK HAK SING N N 35 DQ6 CAQ HAQ SING N N 36 DQ6 CAT HAT1 SING N N 37 DQ6 CAT HAT2 SING N N 38 DQ6 CAO HAO SING N N 39 DQ6 CAP HAP SING N N 40 DQ6 CAI HAI SING N N 41 DQ6 CAF HAF SING N N 42 DQ6 CAJ HAJ SING N N 43 DQ6 CB HB1C SING N N 44 DQ6 CB HB2C SING N N 45 DQ6 CA HA SING N N 46 DQ6 N HN1 SING N N 47 DQ6 N HN2 SING N N 48 DQ6 OXT HXT SING N N 49 DQ6 CAM HAM SING N N 50 DQ6 CAN HAN SING N N 51 DQ6 CAG HAG SING N N 52 DQ6 CAE HAE SING N N 53 DQ6 CAH HAH SING N N 54 # 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 DQ6 SMILES ACDLabs 12.01 "O=C(O)C(N)CCC(c1ccccc1)(c2ccccc2)c3cccc(c3)C" DQ6 InChI InChI 1.03 "InChI=1S/C24H25NO2/c1-18-9-8-14-21(17-18)24(16-15-22(25)23(26)27,19-10-4-2-5-11-19)20-12-6-3-7-13-20/h2-14,17,22H,15-16,25H2,1H3,(H,26,27)/t22-/m0/s1" DQ6 InChIKey InChI 1.03 JXIGVUPYYZGRRZ-QFIPXVFZSA-N DQ6 SMILES_CANONICAL CACTVS 3.385 "Cc1cccc(c1)C(CC[C@H](N)C(O)=O)(c2ccccc2)c3ccccc3" DQ6 SMILES CACTVS 3.385 "Cc1cccc(c1)C(CC[CH](N)C(O)=O)(c2ccccc2)c3ccccc3" DQ6 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1cccc(c1)C(CC[C@@H](C(=O)O)N)(c2ccccc2)c3ccccc3" DQ6 SMILES "OpenEye OEToolkits" 1.9.2 "Cc1cccc(c1)C(CCC(C(=O)O)N)(c2ccccc2)c3ccccc3" # 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 DQ6 "SYSTEMATIC NAME" ACDLabs 12.01 "5-(3-methylphenyl)-5,5-diphenyl-L-norvaline" DQ6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(2S)-2-azanyl-5-(3-methylphenyl)-5,5-diphenyl-pentanoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site DQ6 "Create component" 2011-10-24 EBI DQ6 "Initial release" 2012-10-26 RCSB DQ6 "Modify descriptor" 2014-09-05 RCSB #