data_1BE # _chem_comp.id 1BE _chem_comp.name "N-(6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)-3-[2-propyl-4-(1H-pyrazol-4-yl)thiophen-3-yl]-L-alanine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H27 Cl N4 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 2013-03-01 _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 471.015 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1BE _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 4I1C _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 1BE CL1 CL1 CL 0 0 N N N 9.866 -11.297 4.228 -6.670 -0.390 0.308 CL1 1BE 1 1BE C1 C1 C 0 1 Y N N 10.154 -12.721 5.252 -4.985 -0.062 0.050 C1 1BE 2 1BE C6 C6 C 0 1 Y N N 9.549 -13.931 4.933 -4.140 -1.079 -0.361 C6 1BE 3 1BE C5 C5 C 0 1 Y N N 9.748 -15.048 5.736 -2.798 -0.827 -0.568 C5 1BE 4 1BE C4 C4 C 0 1 Y N N 10.550 -14.940 6.855 -2.301 0.456 -0.363 C4 1BE 5 1BE C12 C12 C 0 1 N N N 10.760 -16.104 7.760 -0.871 0.771 -0.576 C12 1BE 6 1BE N11 N11 N 0 1 N N N 11.123 -15.873 8.969 -0.363 1.844 -0.044 N11 1BE 7 1BE C10 C10 C 0 1 N N N 11.515 -14.555 9.485 -1.156 2.744 0.787 C10 1BE 8 1BE C28 C28 C 0 1 N N N 10.322 -13.850 10.132 -1.182 2.210 2.220 C28 1BE 9 1BE C27 C27 C 0 1 N N N 12.635 -14.714 10.527 -0.511 4.132 0.780 C27 1BE 10 1BE C9 C9 C 0 1 N N N 12.014 -13.625 8.398 -2.589 2.857 0.269 C9 1BE 11 1BE C3 C3 C 0 1 Y N N 11.145 -13.723 7.175 -3.157 1.479 0.053 C3 1BE 12 1BE C2 C2 C 0 1 Y N N 10.950 -12.595 6.380 -4.494 1.219 0.252 C2 1BE 13 1BE N13 N13 N 0 1 N N N 10.530 -17.333 7.316 -0.081 -0.068 -1.333 N13 1BE 14 1BE C14 C14 C 0 1 N N S 10.454 -18.520 8.168 1.334 0.249 -1.541 C14 1BE 15 1BE C15 C15 C 0 1 N N N 9.002 -18.867 8.403 2.187 -0.967 -1.176 C15 1BE 16 1BE C7 C7 C 0 1 N N N 11.142 -19.700 7.559 1.561 0.606 -2.988 C7 1BE 17 1BE O8 O8 O 0 1 N N N 11.463 -19.559 6.364 0.636 0.597 -3.765 O8 1BE 18 1BE O9 O9 O 0 1 N N N 11.372 -20.720 8.262 2.791 0.934 -3.413 O9 1BE 19 1BE C11 C11 C 0 1 Y N N 8.534 -17.981 9.534 2.064 -1.242 0.300 C11 1BE 20 1BE C13 C13 C 0 1 Y N N 7.651 -16.764 9.471 2.843 -0.590 1.252 C13 1BE 21 1BE C16 C16 C 0 1 Y N N 7.321 -16.096 10.647 2.599 -0.959 2.521 C16 1BE 22 1BE S17 S17 S 0 1 Y N N 8.117 -16.986 11.900 1.336 -2.182 2.546 S17 1BE 23 1BE C18 C18 C 0 1 Y N N 8.912 -18.233 10.942 1.197 -2.124 0.794 C18 1BE 24 1BE C19 C19 C 0 1 N N N 9.815 -19.339 11.514 0.240 -2.951 -0.026 C19 1BE 25 1BE C20 C20 C 0 1 N N N 10.038 -19.169 13.005 0.853 -4.328 -0.289 C20 1BE 26 1BE C21 C21 C 0 1 N N N 10.496 -20.464 13.589 -0.119 -5.167 -1.121 C21 1BE 27 1BE C23 C23 C 0 1 Y N N 7.123 -16.251 8.156 3.862 0.432 0.894 C23 1BE 28 1BE C24 C24 C 0 1 Y N N 6.613 -17.034 7.156 3.989 1.671 1.447 C24 1BE 29 1BE N25 N25 N 0 1 Y N N 6.308 -16.160 6.174 5.032 2.282 0.846 N25 1BE 30 1BE N26 N26 N 0 1 Y N N 6.643 -14.869 6.557 5.566 1.401 -0.103 N26 1BE 31 1BE C29 C29 C 0 1 Y N N 7.167 -14.923 7.812 4.874 0.292 -0.075 C29 1BE 32 1BE H1 H1 H 0 1 N N N 8.921 -14.004 4.057 -4.532 -2.073 -0.519 H1 1BE 33 1BE H2 H2 H 0 1 N N N 9.281 -15.990 5.488 -2.139 -1.620 -0.888 H2 1BE 34 1BE H3 H3 H 0 1 N N N 9.914 -14.481 10.935 -0.164 2.157 2.607 H3 1BE 35 1BE H4 H4 H 0 1 N N N 10.649 -12.888 10.553 -1.773 2.879 2.846 H4 1BE 36 1BE H5 H5 H 0 1 N N N 9.545 -13.674 9.374 -1.627 1.215 2.230 H5 1BE 37 1BE H6 H6 H 0 1 N N N 12.297 -15.386 11.329 -0.476 4.511 -0.241 H6 1BE 38 1BE H7 H7 H 0 1 N N N 13.527 -15.139 10.044 -1.099 4.809 1.400 H7 1BE 39 1BE H8 H8 H 0 1 N N N 12.882 -13.730 10.953 0.502 4.063 1.177 H8 1BE 40 1BE H9 H9 H 0 1 N N N 13.045 -13.901 8.132 -3.198 3.391 0.998 H9 1BE 41 1BE H10 H10 H 0 1 N N N 11.996 -12.591 8.772 -2.592 3.402 -0.675 H10 1BE 42 1BE H11 H11 H 0 1 N N N 11.406 -11.650 6.635 -5.157 2.010 0.568 H11 1BE 43 1BE H12 H12 H 0 1 N N N 10.400 -17.456 6.332 -0.463 -0.867 -1.728 H12 1BE 44 1BE H13 H13 H 0 1 N N N 10.923 -18.299 9.138 1.614 1.093 -0.911 H13 1BE 45 1BE H14 H14 H 0 1 N N N 8.412 -18.671 7.496 1.842 -1.835 -1.738 H14 1BE 46 1BE H15 H15 H 0 1 N N N 8.904 -19.926 8.683 3.230 -0.766 -1.422 H15 1BE 47 1BE H16 H16 H 0 1 N N N 11.830 -21.368 7.740 2.888 1.155 -4.349 H16 1BE 48 1BE H17 H17 H 0 1 N N N 6.704 -15.216 10.754 3.102 -0.565 3.392 H17 1BE 49 1BE H18 H18 H 0 1 N N N 9.340 -20.315 11.334 -0.697 -3.067 0.518 H18 1BE 50 1BE H19 H19 H 0 1 N N N 10.788 -19.304 11.002 0.050 -2.450 -0.975 H19 1BE 51 1BE H20 H20 H 0 1 N N N 10.804 -18.398 13.176 1.790 -4.211 -0.832 H20 1BE 52 1BE H21 H21 H 0 1 N N N 9.096 -18.863 13.484 1.043 -4.828 0.661 H21 1BE 53 1BE H22 H22 H 0 1 N N N 10.658 -20.342 14.670 -1.056 -5.284 -0.578 H22 1BE 54 1BE H23 H23 H 0 1 N N N 9.730 -21.235 13.418 -0.309 -4.667 -2.071 H23 1BE 55 1BE H24 H24 H 0 1 N N N 11.437 -20.770 13.109 0.318 -6.148 -1.309 H24 1BE 56 1BE H25 H25 H 0 1 N N N 6.484 -18.106 7.153 3.368 2.089 2.225 H25 1BE 57 1BE H26 H26 H 0 1 N N N 5.899 -16.407 5.296 5.354 3.177 1.035 H26 1BE 58 1BE H27 H27 H 0 1 N N N 7.537 -14.101 8.407 5.045 -0.578 -0.692 H27 1BE 59 # 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 1BE CL1 C1 SING N N 1 1BE C6 C1 DOUB Y N 2 1BE C6 C5 SING Y N 3 1BE C1 C2 SING Y N 4 1BE C5 C4 DOUB Y N 5 1BE N25 N26 SING Y N 6 1BE N25 C24 SING Y N 7 1BE O8 C7 DOUB N N 8 1BE C2 C3 DOUB Y N 9 1BE N26 C29 DOUB Y N 10 1BE C4 C3 SING Y N 11 1BE C4 C12 SING N N 12 1BE C24 C23 DOUB Y N 13 1BE C3 C9 SING N N 14 1BE N13 C12 SING N N 15 1BE N13 C14 SING N N 16 1BE C7 C14 SING N N 17 1BE C7 O9 SING N N 18 1BE C12 N11 DOUB N N 19 1BE C29 C23 SING Y N 20 1BE C23 C13 SING N N 21 1BE C14 C15 SING N N 22 1BE C9 C10 SING N N 23 1BE C15 C11 SING N N 24 1BE N11 C10 SING N N 25 1BE C13 C11 SING Y N 26 1BE C13 C16 DOUB Y N 27 1BE C10 C28 SING N N 28 1BE C10 C27 SING N N 29 1BE C11 C18 DOUB Y N 30 1BE C16 S17 SING Y N 31 1BE C18 C19 SING N N 32 1BE C18 S17 SING Y N 33 1BE C19 C20 SING N N 34 1BE C20 C21 SING N N 35 1BE C6 H1 SING N N 36 1BE C5 H2 SING N N 37 1BE C28 H3 SING N N 38 1BE C28 H4 SING N N 39 1BE C28 H5 SING N N 40 1BE C27 H6 SING N N 41 1BE C27 H7 SING N N 42 1BE C27 H8 SING N N 43 1BE C9 H9 SING N N 44 1BE C9 H10 SING N N 45 1BE C2 H11 SING N N 46 1BE N13 H12 SING N N 47 1BE C14 H13 SING N N 48 1BE C15 H14 SING N N 49 1BE C15 H15 SING N N 50 1BE O9 H16 SING N N 51 1BE C16 H17 SING N N 52 1BE C19 H18 SING N N 53 1BE C19 H19 SING N N 54 1BE C20 H20 SING N N 55 1BE C20 H21 SING N N 56 1BE C21 H22 SING N N 57 1BE C21 H23 SING N N 58 1BE C21 H24 SING N N 59 1BE C24 H25 SING N N 60 1BE N25 H26 SING N N 61 1BE C29 H27 SING N N 62 # 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 1BE SMILES ACDLabs 12.01 "O=C(O)C(NC2=NC(C)(C)Cc1cc(Cl)ccc12)Cc4c(scc4c3cnnc3)CCC" 1BE InChI InChI 1.03 "InChI=1S/C24H27ClN4O2S/c1-4-5-21-18(19(13-32-21)15-11-26-27-12-15)9-20(23(30)31)28-22-17-7-6-16(25)8-14(17)10-24(2,3)29-22/h6-8,11-13,20H,4-5,9-10H2,1-3H3,(H,26,27)(H,28,29)(H,30,31)/t20-/m0/s1" 1BE InChIKey InChI 1.03 GZLUSHWHRPZJDJ-FQEVSTJZSA-N 1BE SMILES_CANONICAL CACTVS 3.370 "CCCc1scc(c1C[C@H](NC2=NC(C)(C)Cc3cc(Cl)ccc23)C(O)=O)c4c[nH]nc4" 1BE SMILES CACTVS 3.370 "CCCc1scc(c1C[CH](NC2=NC(C)(C)Cc3cc(Cl)ccc23)C(O)=O)c4c[nH]nc4" 1BE SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCCc1c(c(cs1)c2c[nH]nc2)C[C@@H](C(=O)O)NC3=NC(Cc4c3ccc(c4)Cl)(C)C" 1BE SMILES "OpenEye OEToolkits" 1.7.6 "CCCc1c(c(cs1)c2c[nH]nc2)CC(C(=O)O)NC3=NC(Cc4c3ccc(c4)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 1BE "SYSTEMATIC NAME" ACDLabs 12.01 "N-(6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)-3-[2-propyl-4-(1H-pyrazol-4-yl)thiophen-3-yl]-L-alanine" 1BE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-2-[(6-chloranyl-3,3-dimethyl-4H-isoquinolin-1-yl)amino]-3-[2-propyl-4-(1H-pyrazol-4-yl)thiophen-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 1BE "Create component" 2012-11-21 RCSB 1BE "Initial release" 2013-03-06 RCSB #