data_852
# 
_chem_comp.id                                    852 
_chem_comp.name                                  "2-{4-[2-ACETYLAMINO-2-(1-BIPHENYL-4-YLMETHYL-2-OXO-AZEPAN-3-YLCARBAMOYL)-ETHYL]-2-CARBOXY-PHENYL}-MALONIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C34 H35 N3 O9" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         RU85052 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-06-20 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        629.656 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     852 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1O44 
_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 
852 C1   C1   C 0 1 Y N N 19.238 25.641 20.078 -0.685 0.052  -1.412 C1   852 1  
852 C2   C2   C 0 1 Y N N 17.893 25.338 19.792 0.184  0.859  -2.124 C2   852 2  
852 C3   C3   C 0 1 Y N N 17.174 26.197 18.959 0.333  0.690  -3.489 C3   852 3  
852 C4   C4   C 0 1 Y N N 17.780 27.379 18.501 -0.384 -0.284 -4.150 C4   852 4  
852 C5   C5   C 0 1 Y N N 19.147 27.735 18.842 -1.263 -1.102 -3.438 C5   852 5  
852 C6   C6   C 0 1 Y N N 19.908 26.810 19.598 -1.406 -0.929 -2.059 C6   852 6  
852 C7   C7   C 0 1 N N N 20.013 24.763 21.007 -0.841 0.243  0.074  C7   852 7  
852 C8   C8   C 0 1 N N S 19.682 25.231 22.418 -1.960 1.251  0.344  C8   852 8  
852 C9   C9   C 0 1 N N N 20.439 24.317 23.395 -2.116 1.442  1.830  C9   852 9  
852 N10  N10  N 0 1 N N N 19.687 23.240 23.751 -2.963 0.657  2.525  N10  852 10 
852 O11  O11  O 0 1 N N N 21.605 24.551 23.776 -1.479 2.302  2.401  O11  852 11 
852 N12  N12  N 0 1 N N N 20.128 26.603 22.604 -1.623 2.533  -0.280 N12  852 12 
852 C13  C13  C 0 1 N N N 19.327 27.501 23.164 -0.501 3.185  0.083  C13  852 13 
852 O14  O14  O 0 1 N N N 18.231 27.244 23.643 0.228  2.712  0.928  O14  852 14 
852 C15  C15  C 0 1 N N N 19.866 28.937 23.053 -0.155 4.504  -0.558 C15  852 15 
852 C16  C16  C 0 1 N N S 20.277 22.246 24.606 -3.115 0.843  3.970  C16  852 16 
852 C17  C17  C 0 1 N N N 21.342 21.486 23.786 -1.930 0.232  4.689  C17  852 17 
852 N18  N18  N 0 1 N N N 22.152 20.667 24.557 -1.534 -1.009 4.389  N18  852 18 
852 O19  O19  O 0 1 N N N 21.401 21.620 22.546 -1.343 0.864  5.541  O19  852 19 
852 C20  C20  C 0 1 N N N 21.998 20.479 26.008 -2.234 -1.786 3.353  C20  852 20 
852 C21  C21  C 0 1 N N N 20.735 19.659 26.195 -3.600 -2.208 3.897  C21  852 21 
852 C22  C22  C 0 1 N N N 23.131 19.821 23.785 -0.393 -1.598 5.095  C22  852 22 
852 C23  C23  C 0 1 Y N N 22.526 18.486 23.353 0.876  -1.277 4.351  C23  852 23 
852 C24  C24  C 0 1 N N N 19.523 20.542 26.341 -4.636 -1.126 3.655  C24  852 24 
852 C25  C25  C 0 1 N N N 19.181 21.293 25.063 -4.390 0.144  4.448  C25  852 25 
852 C26  C26  C 0 1 Y N N 21.344 18.432 22.519 1.339  -2.139 3.373  C26  852 26 
852 C27  C27  C 0 1 Y N N 20.705 17.190 22.262 2.499  -1.848 2.685  C27  852 27 
852 C28  C28  C 0 1 Y N N 21.310 16.044 22.851 3.211  -0.688 2.985  C28  852 28 
852 C29  C29  C 0 1 Y N N 22.475 16.061 23.640 2.744  0.173  3.975  C29  852 29 
852 C30  C30  C 0 1 Y N N 23.084 17.298 23.902 1.579  -0.124 4.653  C30  852 30 
852 C31  C31  C 0 1 Y N N 20.649 14.726 22.615 4.463  -0.372 2.253  C31  852 31 
852 C32  C32  C 0 1 Y N N 21.456 13.542 22.467 4.737  0.938  1.870  C32  852 32 
852 C33  C33  C 0 1 Y N N 20.799 12.311 22.136 5.905  1.227  1.195  C33  852 33 
852 C34  C34  C 0 1 Y N N 19.413 12.283 21.975 6.797  0.216  0.886  C34  852 34 
852 C35  C35  C 0 1 Y N N 18.616 13.423 22.137 6.527  -1.088 1.258  C35  852 35 
852 C36  C36  C 0 1 Y N N 19.225 14.658 22.480 5.365  -1.387 1.940  C36  852 36 
852 C37  C37  C 0 1 N N N 19.835 29.042 18.452 -2.036 -2.148 -4.138 C37  852 37 
852 O38  O38  O 0 1 N N N 19.534 30.212 19.105 -2.229 -3.347 -3.556 O38  852 38 
852 O39  O39  O 0 1 N N N 20.626 29.043 17.573 -2.498 -1.927 -5.240 O39  852 39 
852 C40  C40  C 0 1 N N N 16.905 28.234 17.628 -0.220 -0.466 -5.637 C40  852 40 
852 C41  C41  C 0 1 N N N 17.230 28.495 16.158 1.237  -0.672 -5.960 C41  852 41 
852 O42  O42  O 0 1 N N N 17.365 27.356 15.519 1.623  -0.856 -7.232 O42  852 42 
852 O43  O43  O 0 1 N N N 17.420 29.555 15.668 2.058  -0.670 -5.073 O43  852 43 
852 C76  C76  C 0 1 N N N 15.471 28.571 17.994 -0.725 0.759  -6.352 C76  852 44 
852 O78  O78  O 0 1 N N N 14.769 28.732 17.067 -0.678 0.822  -7.692 O78  852 45 
852 O79  O79  O 0 1 N N N 15.196 28.844 19.245 -1.172 1.686  -5.720 O79  852 46 
852 H2   H2   H 0 1 N N N 17.409 24.440 20.214 0.749  1.623  -1.612 H2   852 47 
852 H3   H3   H 0 1 N N N 16.140 25.945 18.666 1.014  1.324  -4.039 H3   852 48 
852 H6   H6   H 0 1 N N N 20.976 26.992 19.804 -2.084 -1.559 -1.502 H6   852 49 
852 H71  1H7  H 0 1 N N N 19.825 23.675 20.846 0.092  0.616  0.492  H71  852 50 
852 H72  2H7  H 0 1 N N N 21.106 24.748 20.791 -1.092 -0.710 0.538  H72  852 51 
852 H8   H8   H 0 1 N N N 18.582 25.186 22.594 -2.894 0.878  -0.074 H8   852 52 
852 H10  H10  H 0 1 N N N 18.732 23.181 23.396 -3.472 -0.030 2.068  H10  852 53 
852 H12  H12  H 0 1 N N N 21.046 26.952 22.328 -2.207 2.912  -0.955 H12  852 54 
852 H151 1H15 H 0 0 N N N 19.193 29.691 23.523 0.779  4.877  -0.139 H151 852 55 
852 H152 2H15 H 0 0 N N N 20.897 29.008 23.469 -0.042 4.366  -1.633 H152 852 56 
852 H153 3H15 H 0 0 N N N 20.080 29.201 21.991 -0.951 5.222  -0.365 H153 852 57 
852 H16  H16  H 0 1 N N N 20.754 22.708 25.501 -3.172 1.907  4.199  H16  852 58 
852 H201 1H20 H 0 0 N N N 22.894 20.030 26.495 -1.650 -2.672 3.104  H201 852 59 
852 H202 2H20 H 0 0 N N N 21.995 21.435 26.581 -2.368 -1.172 2.463  H202 852 60 
852 H211 1H21 H 0 0 N N N 20.603 18.917 25.372 -3.518 -2.394 4.968  H211 852 61 
852 H212 2H21 H 0 0 N N N 20.830 18.951 27.051 -3.916 -3.125 3.398  H212 852 62 
852 H221 1H22 H 0 0 N N N 23.544 20.377 22.911 -0.519 -2.679 5.150  H221 852 63 
852 H222 2H22 H 0 0 N N N 24.073 19.669 24.360 -0.338 -1.186 6.103  H222 852 64 
852 H241 1H24 H 0 0 N N N 18.646 19.958 26.707 -5.618 -1.518 3.922  H241 852 65 
852 H242 2H24 H 0 0 N N N 19.643 21.246 27.197 -4.640 -0.879 2.593  H242 852 66 
852 H251 1H25 H 0 0 N N N 18.209 21.830 25.169 -4.289 -0.104 5.504  H251 852 67 
852 H252 2H25 H 0 0 N N N 18.911 20.581 24.247 -5.238 0.818  4.318  H252 852 68 
852 H26  H26  H 0 1 N N N 20.924 19.349 22.073 0.786  -3.037 3.141  H26  852 69 
852 H27  H27  H 0 1 N N N 19.794 17.119 21.643 2.857  -2.519 1.919  H27  852 70 
852 H29  H29  H 0 1 N N N 22.900 15.126 24.043 3.292  1.073  4.211  H29  852 71 
852 H30  H30  H 0 1 N N N 23.989 17.336 24.531 1.216  0.542  5.420  H30  852 72 
852 H32  H32  H 0 1 N N N 22.549 13.577 22.603 4.041  1.728  2.110  H32  852 73 
852 H33  H33  H 0 1 N N N 21.366 11.374 22.003 6.122  2.244  0.902  H33  852 74 
852 H34  H34  H 0 1 N N N 18.930 11.326 21.710 7.708  0.446  0.354  H34  852 75 
852 H35  H35  H 0 1 N N N 17.524 13.349 21.996 7.227  -1.874 1.015  H35  852 76 
852 H36  H36  H 0 1 N N N 18.600 15.552 22.639 5.155  -2.406 2.230  H36  852 77 
852 H38  H38  H 0 1 N N N 19.961 31.024 18.862 -2.735 -4.032 -4.014 H38  852 78 
852 H40  H40  H 0 1 N N N 17.523 28.960 18.205 -0.790 -1.337 -5.961 H40  852 79 
852 H42  H42  H 0 1 N N N 17.567 27.518 14.605 2.558  -0.988 -7.439 H42  852 80 
852 H78  H78  H 0 1 N N N 13.871 28.942 17.296 -1.002 1.609  -8.151 H78  852 81 
# 
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 
852 C1  C2   DOUB Y N 1  
852 C1  C6   SING Y N 2  
852 C1  C7   SING N N 3  
852 C2  C3   SING Y N 4  
852 C2  H2   SING N N 5  
852 C3  C4   DOUB Y N 6  
852 C3  H3   SING N N 7  
852 C4  C5   SING Y N 8  
852 C4  C40  SING N N 9  
852 C5  C6   DOUB Y N 10 
852 C5  C37  SING N N 11 
852 C6  H6   SING N N 12 
852 C7  C8   SING N N 13 
852 C7  H71  SING N N 14 
852 C7  H72  SING N N 15 
852 C8  C9   SING N N 16 
852 C8  N12  SING N N 17 
852 C8  H8   SING N N 18 
852 C9  N10  SING N N 19 
852 C9  O11  DOUB N N 20 
852 N10 C16  SING N N 21 
852 N10 H10  SING N N 22 
852 N12 C13  SING N N 23 
852 N12 H12  SING N N 24 
852 C13 O14  DOUB N N 25 
852 C13 C15  SING N N 26 
852 C15 H151 SING N N 27 
852 C15 H152 SING N N 28 
852 C15 H153 SING N N 29 
852 C16 C17  SING N N 30 
852 C16 C25  SING N N 31 
852 C16 H16  SING N N 32 
852 C17 N18  SING N N 33 
852 C17 O19  DOUB N N 34 
852 N18 C20  SING N N 35 
852 N18 C22  SING N N 36 
852 C20 C21  SING N N 37 
852 C20 H201 SING N N 38 
852 C20 H202 SING N N 39 
852 C21 C24  SING N N 40 
852 C21 H211 SING N N 41 
852 C21 H212 SING N N 42 
852 C22 C23  SING N N 43 
852 C22 H221 SING N N 44 
852 C22 H222 SING N N 45 
852 C23 C26  SING Y N 46 
852 C23 C30  DOUB Y N 47 
852 C24 C25  SING N N 48 
852 C24 H241 SING N N 49 
852 C24 H242 SING N N 50 
852 C25 H251 SING N N 51 
852 C25 H252 SING N N 52 
852 C26 C27  DOUB Y N 53 
852 C26 H26  SING N N 54 
852 C27 C28  SING Y N 55 
852 C27 H27  SING N N 56 
852 C28 C29  DOUB Y N 57 
852 C28 C31  SING N N 58 
852 C29 C30  SING Y N 59 
852 C29 H29  SING N N 60 
852 C30 H30  SING N N 61 
852 C31 C32  SING Y N 62 
852 C31 C36  DOUB Y N 63 
852 C32 C33  DOUB Y N 64 
852 C32 H32  SING N N 65 
852 C33 C34  SING Y N 66 
852 C33 H33  SING N N 67 
852 C34 C35  DOUB Y N 68 
852 C34 H34  SING N N 69 
852 C35 C36  SING Y N 70 
852 C35 H35  SING N N 71 
852 C36 H36  SING N N 72 
852 C37 O38  SING N N 73 
852 C37 O39  DOUB N N 74 
852 O38 H38  SING N N 75 
852 C40 C41  SING N N 76 
852 C40 C76  SING N N 77 
852 C40 H40  SING N N 78 
852 C41 O42  SING N N 79 
852 C41 O43  DOUB N N 80 
852 O42 H42  SING N N 81 
852 C76 O78  SING N N 82 
852 C76 O79  DOUB N N 83 
852 O78 H78  SING N N 84 
# 
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 
852 SMILES           ACDLabs              10.04 O=C(O)C(C(=O)O)c1c(C(=O)O)cc(cc1)CC(NC(=O)C)C(=O)NC4C(=O)N(Cc3ccc(c2ccccc2)cc3)CCCC4 
852 InChI            InChI                1.02b 
;InChI=1/C34H35N3O9/c1-20(38)35-28(18-22-12-15-25(26(17-22)32(41)42)29(33(43)44)34(45)46)30(39)36-27-9-5-6-16-37(31(27)40)19-21-10-13-24(14-11-21)23-7-3-2-4-8-23/h2-4,7-8,10-15,17,27-29H,5-6,9,16,18-19H2,1H3,(H,35,38)(H,36,39)(H,41,42)(H,43,44)(H,45,46)/t27-,28-/m0/s1/f/h35-36,41,43,45H
;
852 InChIKey         InChI                1.02b CGOGPQNYHFBUEF-NOHWOGLKDN 
852 SMILES_CANONICAL CACTVS               3.341 CC(=O)N[C@@H](Cc1ccc(C(C(O)=O)C(O)=O)c(c1)C(O)=O)C(=O)N[C@H]2CCCCN(Cc3ccc(cc3)c4ccccc4)C2=O 
852 SMILES           CACTVS               3.341 CC(=O)N[CH](Cc1ccc(C(C(O)=O)C(O)=O)c(c1)C(O)=O)C(=O)N[CH]2CCCCN(Cc3ccc(cc3)c4ccccc4)C2=O 
852 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(=O)N[C@@H](Cc1ccc(c(c1)C(=O)O)C(C(=O)O)C(=O)O)C(=O)N[C@H]2CCCCN(C2=O)Cc3ccc(cc3)c4ccccc4 
852 SMILES           "OpenEye OEToolkits" 1.5.0 CC(=O)NC(Cc1ccc(c(c1)C(=O)O)C(C(=O)O)C(=O)O)C(=O)NC2CCCCN(C2=O)Cc3ccc(cc3)c4ccccc4 
# 
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 
852 "SYSTEMATIC NAME" ACDLabs              10.04 "{4-[(2S)-2-(acetylamino)-3-{[(3S)-1-(biphenyl-4-ylmethyl)-2-oxoazepan-3-yl]amino}-3-oxopropyl]-2-carboxyphenyl}propanedioic acid"   
852 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[4-[(2S)-2-acetamido-3-oxo-3-[[(3S)-2-oxo-1-[(4-phenylphenyl)methyl]azepan-3-yl]amino]propyl]-2-carboxy-phenyl]propanedioic acid" 
# 
