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 
# 
