data_1B7 # _chem_comp.id 1B7 _chem_comp.name "N-(6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)-3-(4-propylthiophen-3-yl)-L-alanine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H25 Cl N2 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-11-21 _chem_comp.pdbx_modified_date 2013-10-04 _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 404.953 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1B7 _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 4I0D _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 1B7 C1 C1 C 0 1 Y N N 11.182 -12.777 6.488 4.489 -0.275 0.206 C1 1B7 1 1B7 C3 C3 C 0 1 Y N N 10.742 -15.135 6.929 2.104 -0.022 0.326 C3 1B7 2 1B7 C4 C4 C 0 1 Y N N 9.843 -15.207 5.871 1.997 -1.265 0.941 C4 1B7 3 1B7 C5 C5 C 0 1 Y N N 9.627 -14.070 5.093 3.138 -2.001 1.194 C5 1B7 4 1B7 C6 C6 C 0 1 Y N N 10.278 -12.885 5.433 4.379 -1.511 0.824 C6 1B7 5 1B7 C7 C7 C 0 1 N N N 12.354 -13.893 8.455 3.443 1.818 -0.707 C7 1B7 6 1B7 C8 C8 C 0 1 N N N 11.705 -14.750 9.566 2.206 2.038 -1.576 C8 1B7 7 1B7 C10 C10 C 0 1 N N N 11.043 -16.297 7.795 0.909 0.805 0.046 C10 1B7 8 1B7 C11 C11 C 0 1 N N N 12.700 -14.822 10.723 2.182 3.490 -2.058 C11 1B7 9 1B7 C12 C12 C 0 1 N N N 10.406 -14.070 10.086 2.273 1.108 -2.789 C12 1B7 10 1B7 C15 C15 C 0 1 N N N 11.559 -19.785 7.268 -1.443 2.598 1.320 C15 1B7 11 1B7 C18 C18 C 0 1 N N N 9.283 -19.226 8.144 -2.719 0.565 0.698 C18 1B7 12 1B7 C19 C19 C 0 1 Y N N 8.491 -18.193 8.915 -2.803 -0.570 -0.289 C19 1B7 13 1B7 C20 C20 C 0 1 Y N N 7.805 -17.170 8.266 -1.940 -0.710 -1.296 C20 1B7 14 1B7 C23 C23 C 0 1 Y N N 8.435 -18.161 10.412 -3.778 -1.550 -0.217 C23 1B7 15 1B7 CL1 CL1 CL 0 0 N N N 9.988 -11.412 4.486 5.806 -2.450 1.136 CL1 1B7 16 1B7 C2 C2 C 0 1 Y N N 11.437 -13.908 7.249 3.359 0.470 -0.042 C2 1B7 17 1B7 N9 N9 N 0 1 N N N 11.452 -16.086 9.001 0.982 1.763 -0.831 N9 1B7 18 1B7 N13 N13 N 0 1 N N N 10.856 -17.495 7.225 -0.274 0.561 0.710 N13 1B7 19 1B7 C14 C14 C 0 1 N N S 10.761 -18.735 7.998 -1.454 1.382 0.430 C14 1B7 20 1B7 O17 O17 O 0 1 N N N 12.017 -19.547 6.130 -0.542 2.762 2.108 O17 1B7 21 1B7 O16 O16 O 0 1 N N N 11.684 -20.919 7.768 -2.435 3.499 1.238 O16 1B7 22 1B7 S21 S21 S 0 1 Y N N 7.127 -16.288 9.570 -2.351 -2.142 -2.231 S21 1B7 23 1B7 C22 C22 C 0 1 Y N N 7.680 -17.093 10.973 -3.710 -2.483 -1.168 C22 1B7 24 1B7 C24 C24 C 0 1 N N N 9.191 -19.253 11.165 -4.836 -1.563 0.856 C24 1B7 25 1B7 C26 C26 C 0 1 N N N 9.956 -18.886 12.425 -6.010 -0.682 0.425 C26 1B7 26 1B7 C27 C27 C 0 1 N N N 10.435 -20.148 13.161 -7.085 -0.694 1.514 C27 1B7 27 1B7 H1 H1 H 0 1 N N N 11.670 -11.839 6.707 5.460 0.104 -0.078 H1 1B7 28 1B7 H2 H2 H 0 1 N N N 9.321 -16.128 5.655 1.028 -1.648 1.227 H2 1B7 29 1B7 H3 H3 H 0 1 N N N 8.965 -14.107 4.240 3.061 -2.965 1.676 H3 1B7 30 1B7 H4 H4 H 0 1 N N N 13.333 -14.315 8.184 4.336 1.861 -1.330 H4 1B7 31 1B7 H5 H5 H 0 1 N N N 12.485 -12.860 8.810 3.494 2.596 0.054 H5 1B7 32 1B7 H6 H6 H 0 1 N N N 12.273 -15.426 11.537 3.080 3.693 -2.641 H6 1B7 33 1B7 H7 H7 H 0 1 N N N 13.635 -15.285 10.374 1.301 3.652 -2.679 H7 1B7 34 1B7 H8 H8 H 0 1 N N N 12.909 -13.806 11.091 2.149 4.158 -1.197 H8 1B7 35 1B7 H9 H9 H 0 1 N N N 9.957 -14.691 10.875 2.305 0.072 -2.451 H9 1B7 36 1B7 H10 H10 H 0 1 N N N 10.650 -13.078 10.495 1.393 1.260 -3.413 H10 1B7 37 1B7 H11 H11 H 0 1 N N N 9.693 -13.959 9.256 3.171 1.329 -3.367 H11 1B7 38 1B7 H12 H12 H 0 1 N N N 8.840 -19.361 7.146 -3.595 1.205 0.591 H12 1B7 39 1B7 H13 H13 H 0 1 N N N 9.265 -20.183 8.686 -2.685 0.164 1.711 H13 1B7 40 1B7 H14 H14 H 0 1 N N N 7.721 -16.980 7.206 -1.115 -0.045 -1.506 H14 1B7 41 1B7 H15 H15 H 0 1 N N N 10.778 -17.544 6.229 -0.325 -0.154 1.364 H15 1B7 42 1B7 H16 H16 H 0 1 N N N 11.184 -18.586 9.002 -1.439 1.696 -0.614 H16 1B7 43 1B7 H17 H17 H 0 1 N N N 12.148 -21.484 7.161 -2.384 4.262 1.829 H17 1B7 44 1B7 H18 H18 H 0 1 N N N 7.503 -16.854 12.011 -4.384 -3.321 -1.268 H18 1B7 45 1B7 H19 H19 H 0 1 N N N 8.454 -20.019 11.447 -5.186 -2.584 1.010 H19 1B7 46 1B7 H20 H20 H 0 1 N N N 9.918 -19.685 10.461 -4.416 -1.179 1.786 H20 1B7 47 1B7 H21 H21 H 0 1 N N N 10.829 -18.275 12.152 -5.661 0.340 0.271 H21 1B7 48 1B7 H22 H22 H 0 1 N N N 9.298 -18.308 13.091 -6.431 -1.066 -0.505 H22 1B7 49 1B7 H23 H23 H 0 1 N N N 10.985 -19.857 14.068 -7.921 -0.066 1.207 H23 1B7 50 1B7 H24 H24 H 0 1 N N N 9.566 -20.762 13.440 -7.434 -1.715 1.668 H24 1B7 51 1B7 H25 H25 H 0 1 N N N 11.097 -20.728 12.501 -6.664 -0.310 2.443 H25 1B7 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 1B7 CL1 C6 SING N N 1 1B7 C5 C6 DOUB Y N 2 1B7 C5 C4 SING Y N 3 1B7 C6 C1 SING Y N 4 1B7 C4 C3 DOUB Y N 5 1B7 O17 C15 DOUB N N 6 1B7 C1 C2 DOUB Y N 7 1B7 C3 C2 SING Y N 8 1B7 C3 C10 SING N N 9 1B7 N13 C10 SING N N 10 1B7 N13 C14 SING N N 11 1B7 C2 C7 SING N N 12 1B7 C15 O16 SING N N 13 1B7 C15 C14 SING N N 14 1B7 C10 N9 DOUB N N 15 1B7 C14 C18 SING N N 16 1B7 C18 C19 SING N N 17 1B7 C20 C19 DOUB Y N 18 1B7 C20 S21 SING Y N 19 1B7 C7 C8 SING N N 20 1B7 C19 C23 SING Y N 21 1B7 N9 C8 SING N N 22 1B7 C8 C12 SING N N 23 1B7 C8 C11 SING N N 24 1B7 S21 C22 SING Y N 25 1B7 C23 C22 DOUB Y N 26 1B7 C23 C24 SING N N 27 1B7 C24 C26 SING N N 28 1B7 C26 C27 SING N N 29 1B7 C1 H1 SING N N 30 1B7 C4 H2 SING N N 31 1B7 C5 H3 SING N N 32 1B7 C7 H4 SING N N 33 1B7 C7 H5 SING N N 34 1B7 C11 H6 SING N N 35 1B7 C11 H7 SING N N 36 1B7 C11 H8 SING N N 37 1B7 C12 H9 SING N N 38 1B7 C12 H10 SING N N 39 1B7 C12 H11 SING N N 40 1B7 C18 H12 SING N N 41 1B7 C18 H13 SING N N 42 1B7 C20 H14 SING N N 43 1B7 N13 H15 SING N N 44 1B7 C14 H16 SING N N 45 1B7 O16 H17 SING N N 46 1B7 C22 H18 SING N N 47 1B7 C24 H19 SING N N 48 1B7 C24 H20 SING N N 49 1B7 C26 H21 SING N N 50 1B7 C26 H22 SING N N 51 1B7 C27 H23 SING N N 52 1B7 C27 H24 SING N N 53 1B7 C27 H25 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 1B7 SMILES ACDLabs 12.01 "O=C(O)C(NC1=NC(C)(C)Cc2cc(Cl)ccc12)Cc3c(csc3)CCC" 1B7 InChI InChI 1.03 "InChI=1S/C21H25ClN2O2S/c1-4-5-13-11-27-12-15(13)9-18(20(25)26)23-19-17-7-6-16(22)8-14(17)10-21(2,3)24-19/h6-8,11-12,18H,4-5,9-10H2,1-3H3,(H,23,24)(H,25,26)/t18-/m0/s1" 1B7 InChIKey InChI 1.03 SFUUSYIYAKSHRW-SFHVURJKSA-N 1B7 SMILES_CANONICAL CACTVS 3.370 "CCCc1cscc1C[C@H](NC2=NC(C)(C)Cc3cc(Cl)ccc23)C(O)=O" 1B7 SMILES CACTVS 3.370 "CCCc1cscc1C[CH](NC2=NC(C)(C)Cc3cc(Cl)ccc23)C(O)=O" 1B7 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCCc1cscc1C[C@@H](C(=O)O)NC2=NC(Cc3c2ccc(c3)Cl)(C)C" 1B7 SMILES "OpenEye OEToolkits" 1.7.6 "CCCc1cscc1CC(C(=O)O)NC2=NC(Cc3c2ccc(c3)Cl)(C)C" # 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 1B7 "SYSTEMATIC NAME" ACDLabs 12.01 "N-(6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)-3-(4-propylthiophen-3-yl)-L-alanine" 1B7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-2-[(6-chloranyl-3,3-dimethyl-4H-isoquinolin-1-yl)amino]-3-(4-propylthiophen-3-yl)propanoic 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 1B7 "Create component" 2012-11-21 RCSB 1B7 "Initial release" 2013-10-09 RCSB #