data_CC0
# 
_chem_comp.id                                    CC0 
_chem_comp.name                                  "(4-{2-ACETYLAMINO-2-[1-(3-CARBAMOYL-4-CYCLOHEXYLMETHOXY-PHENYL)-ETHYLCARBAMOYL}-ETHYL}-2-PHOSPHONO-PHENOXY)-ACETIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C29 H38 N3 O10 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2001-05-08 
_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                        619.600 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CC0 
_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   Y 
_chem_comp.pdbx_model_coordinates_db_code        1IJR 
_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 
CC0 P1   P1   P 0 1 N N N 69.073 26.508 34.227 3.974  3.112  0.619  P1   CC0 1  
CC0 OR1  OR1  O 0 1 N N N 68.738 27.462 35.340 5.246  3.505  1.266  OR1  CC0 2  
CC0 OR2  OR2  O 0 1 N N N 69.846 27.246 33.180 3.671  4.101  -0.614 OR2  CC0 3  
CC0 O10  O10  O 0 1 N N N 69.890 25.363 34.760 2.776  3.206  1.691  O10  CC0 4  
CC0 C1   C1   C 0 1 N N S 59.635 27.692 33.590 -2.022 -3.223 0.941  C1   CC0 5  
CC0 N1   N1   N 0 1 N N N 60.975 27.651 33.040 -0.766 -2.469 0.963  N1   CC0 6  
CC0 C0   C0   C 0 1 N N S 63.386 27.474 33.262 1.692  -2.318 0.733  C0   CC0 7  
CC0 C3   C3   C 0 1 N N N 62.058 27.940 33.779 0.401  -3.094 0.711  C3   CC0 8  
CC0 O2   O2   O 0 1 N N N 62.030 28.579 34.828 0.411  -4.282 0.466  O2   CC0 9  
CC0 N2   N2   N 0 1 N N N 64.372 28.545 33.386 2.815  -3.243 0.909  N2   CC0 10 
CC0 C4   C4   C 0 1 N N N 63.764 26.201 34.042 1.856  -1.563 -0.587 C4   CC0 11 
CC0 C5   C5   C 0 1 Y N N 65.114 25.739 33.480 3.084  -0.691 -0.518 C5   CC0 12 
CC0 C6   C6   C 0 1 Y N N 66.310 26.243 34.016 2.982  0.609  -0.060 C6   CC0 13 
CC0 C7   C7   C 0 1 Y N N 65.157 24.814 32.425 4.309  -1.192 -0.919 C7   CC0 14 
CC0 C8   C8   C 0 1 Y N N 67.561 25.841 33.508 4.107  1.408  0.010  C8   CC0 15 
CC0 C9   C9   C 0 1 Y N N 66.398 24.406 31.913 5.435  -0.395 -0.857 C9   CC0 16 
CC0 C10  C10  C 0 1 Y N N 67.600 24.910 32.439 5.337  0.909  -0.391 C10  CC0 17 
CC0 O3   O3   O 0 1 N N N 68.859 24.505 31.922 6.444  1.694  -0.329 O3   CC0 18 
CC0 C11  C11  C 0 1 N N N 58.588 27.753 32.419 -2.247 -3.878 2.305  C11  CC0 19 
CC0 C12  C12  C 0 1 N N N 64.736 29.273 32.304 3.035  -4.216 0.002  C12  CC0 20 
CC0 C13  C13  C 0 1 N N N 65.759 30.351 32.490 4.190  -5.167 0.183  C13  CC0 21 
CC0 O4   O4   O 0 1 N N N 64.278 29.097 31.190 2.304  -4.325 -0.959 O4   CC0 22 
CC0 O5   O5   O 0 1 N N N 57.878 23.791 37.462 -6.284 0.298  -0.175 O5   CC0 23 
CC0 C14  C14  C 0 1 Y N N 59.315 26.494 34.507 -3.164 -2.288 0.638  C14  CC0 24 
CC0 C15  C15  C 0 1 Y N N 59.989 25.296 34.759 -4.176 -2.693 -0.205 C15  CC0 25 
CC0 C16  C16  C 0 1 Y N N 59.549 24.405 35.756 -5.239 -1.829 -0.483 C16  CC0 26 
CC0 C17  C17  C 0 1 Y N N 58.390 24.709 36.518 -5.261 -0.551 0.092  C17  CC0 27 
CC0 C18  C18  C 0 1 Y N N 57.791 25.979 36.317 -4.231 -0.159 0.934  C18  CC0 28 
CC0 C19  C19  C 0 1 Y N N 58.162 26.778 35.250 -3.189 -1.024 1.204  C19  CC0 29 
CC0 C20  C20  C 0 1 N N N 56.589 24.031 38.072 -6.021 1.502  0.549  C20  CC0 30 
CC0 C21  C21  C 0 1 N N N 55.595 22.911 37.708 -7.145 2.508  0.291  C21  CC0 31 
CC0 C22  C22  C 0 1 N N N 54.141 23.481 37.803 -6.928 3.748  1.160  C22  CC0 32 
CC0 C23  C23  C 0 1 N N N 53.128 22.383 37.449 -8.052 4.754  0.902  C23  CC0 33 
CC0 C24  C24  C 0 1 N N N 53.425 21.820 36.026 -8.045 5.158  -0.574 C24  CC0 34 
CC0 C25  C25  C 0 1 N N N 54.876 21.297 35.890 -8.261 3.918  -1.443 C25  CC0 35 
CC0 C26  C26  C 0 1 N N N 55.865 22.422 36.252 -7.138 2.912  -1.185 C26  CC0 36 
CC0 C27  C27  C 0 1 N N N 60.397 23.162 36.004 -6.329 -2.259 -1.379 C27  CC0 37 
CC0 N3   N3   N 0 1 N N N 59.918 22.026 36.569 -6.304 -3.489 -1.930 N3   CC0 38 
CC0 O6   O6   O 0 1 N N N 61.573 23.192 35.651 -7.250 -1.503 -1.622 O6   CC0 39 
CC0 C28  C28  C 0 1 N N N 68.789 23.330 31.096 7.537  0.906  -0.804 C28  CC0 40 
CC0 C29  C29  C 0 1 N N N 68.842 23.708 29.640 8.802  1.724  -0.761 C29  CC0 41 
CC0 O7   O7   O 0 1 N N N 69.485 22.861 28.825 9.964  1.185  -1.163 O7   CC0 42 
CC0 O8   O8   O 0 1 N N N 68.306 24.744 29.251 8.771  2.865  -0.364 O8   CC0 43 
CC0 HR1  HR1  H 0 1 N N N 68.667 26.983 36.158 ?      ?      ?      HR1  CC0 44 
CC0 H10  H10  H 0 1 N N N 70.062 24.744 34.061 2.739  4.125  1.989  H10  CC0 45 
CC0 HC11 1HC1 H 0 0 N N N 59.575 28.595 34.215 -1.969 -3.994 0.172  HC11 CC0 46 
CC0 HN11 1HN1 H 0 0 N N N 61.097 27.400 32.080 -0.774 -1.519 1.159  HN11 CC0 47 
CC0 HC01 1HC0 H 0 0 N N N 63.346 27.225 32.191 1.675  -1.607 1.559  HC01 CC0 48 
CC0 HN21 1HN2 H 0 0 N N N 64.781 28.742 34.277 3.399  -3.155 1.678  HN21 CC0 49 
CC0 HC41 1HC4 H 0 0 N N N 62.997 25.421 33.929 1.963  -2.277 -1.404 HC41 CC0 50 
CC0 HC42 2HC4 H 0 0 N N N 63.847 26.417 35.117 0.978  -0.940 -0.761 HC42 CC0 51 
CC0 HC61 1HC6 H 0 0 N N N 66.270 26.950 34.831 2.024  0.998  0.252  HC61 CC0 52 
CC0 HC71 1HC7 H 0 0 N N N 64.241 24.419 32.010 4.385  -2.206 -1.282 HC71 CC0 53 
CC0 HC91 1HC9 H 0 0 N N N 66.430 23.694 31.102 6.392  -0.786 -1.169 HC91 CC0 54 
CC0 H111 1H11 H 0 0 N N N 58.707 26.870 31.775 -2.299 -3.107 3.074  H111 CC0 55 
CC0 H112 2H11 H 0 0 N N N 58.754 28.665 31.826 -3.181 -4.439 2.289  H112 CC0 56 
CC0 H113 3H11 H 0 0 N N N 57.570 27.767 32.837 -1.420 -4.554 2.525  H113 CC0 57 
CC0 H131 1H13 H 0 0 N N N 65.353 31.308 32.129 3.861  -6.031 0.760  H131 CC0 58 
CC0 H132 2H13 H 0 0 N N N 66.665 30.098 31.920 4.546  -5.496 -0.793 H132 CC0 59 
CC0 H133 3H13 H 0 0 N N N 66.010 30.439 33.557 4.997  -4.662 0.713  H133 CC0 60 
CC0 H151 1H15 H 0 0 N N N 60.865 25.049 34.177 -4.152 -3.679 -0.644 H151 CC0 61 
CC0 H181 1H18 H 0 0 N N N 57.035 26.327 37.006 -4.243 0.825  1.379  H181 CC0 62 
CC0 H191 1H19 H 0 0 N N N 57.555 27.631 34.987 -2.390 -0.713 1.860  H191 CC0 63 
CC0 H201 1H20 H 0 0 N N N 56.195 24.988 37.700 -5.969 1.281  1.615  H201 CC0 64 
CC0 H202 2H20 H 0 0 N N N 56.710 24.063 39.165 -5.072 1.924  0.218  H202 CC0 65 
CC0 H211 1H21 H 0 0 N N N 55.716 22.065 38.401 -8.104 2.053  0.538  H211 CC0 66 
CC0 H221 1H22 H 0 0 N N N 54.032 24.318 37.097 -6.933 3.460  2.211  H221 CC0 67 
CC0 H222 2H22 H 0 0 N N N 53.954 23.833 38.828 -5.969 4.203  0.912  H222 CC0 68 
CC0 H231 1H23 H 0 0 N N N 52.114 22.809 37.464 -9.011 4.299  1.150  H231 CC0 69 
CC0 H232 2H23 H 0 0 N N N 53.203 21.569 38.185 -7.898 5.638  1.522  H232 CC0 70 
CC0 H241 1H24 H 0 0 N N N 53.293 22.640 35.305 -8.846 5.875  -0.757 H241 CC0 71 
CC0 H242 2H24 H 0 0 N N N 52.734 20.987 35.828 -7.086 5.613  -0.821 H242 CC0 72 
CC0 H251 1H25 H 0 0 N N N 55.053 20.973 34.854 -9.221 3.463  -1.195 H251 CC0 73 
CC0 H252 2H25 H 0 0 N N N 55.024 20.446 36.571 -8.257 4.206  -2.494 H252 CC0 74 
CC0 H261 1H26 H 0 0 N N N 56.894 22.039 36.181 -6.179 3.367  -1.433 H261 CC0 75 
CC0 H262 2H26 H 0 0 N N N 55.734 23.262 35.554 -7.292 2.029  -1.805 H262 CC0 76 
CC0 HN31 1HN3 H 0 0 N N N 58.979 21.879 36.879 -5.569 -4.092 -1.737 HN31 CC0 77 
CC0 HN32 2HN3 H 0 0 N N N 60.662 21.360 36.624 -7.020 -3.771 -2.519 HN32 CC0 78 
CC0 H281 1H28 H 0 0 N N N 67.841 22.809 31.296 7.652  0.026  -0.172 H281 CC0 79 
CC0 H282 2H28 H 0 0 N N N 69.640 22.673 31.330 7.342  0.594  -1.830 H282 CC0 80 
CC0 HXT  HXT  H 0 1 N N N 68.425 24.830 28.312 ?      ?      ?      HXT  CC0 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 
CC0 P1  OR1  SING N N 1  
CC0 P1  OR2  DOUB N N 2  
CC0 P1  O10  SING N N 3  
CC0 P1  C8   SING N N 4  
CC0 OR1 HR1  SING N N 5  
CC0 O10 H10  SING N N 6  
CC0 C1  N1   SING N N 7  
CC0 C1  C11  SING N N 8  
CC0 C1  C14  SING N N 9  
CC0 C1  HC11 SING N N 10 
CC0 N1  C3   SING N N 11 
CC0 N1  HN11 SING N N 12 
CC0 C0  C3   SING N N 13 
CC0 C0  N2   SING N N 14 
CC0 C0  C4   SING N N 15 
CC0 C0  HC01 SING N N 16 
CC0 C3  O2   DOUB N N 17 
CC0 N2  C12  SING N N 18 
CC0 N2  HN21 SING N N 19 
CC0 C4  C5   SING N N 20 
CC0 C4  HC41 SING N N 21 
CC0 C4  HC42 SING N N 22 
CC0 C5  C6   DOUB Y N 23 
CC0 C5  C7   SING Y N 24 
CC0 C6  C8   SING Y N 25 
CC0 C6  HC61 SING N N 26 
CC0 C7  C9   DOUB Y N 27 
CC0 C7  HC71 SING N N 28 
CC0 C8  C10  DOUB Y N 29 
CC0 C9  C10  SING Y N 30 
CC0 C9  HC91 SING N N 31 
CC0 C10 O3   SING N N 32 
CC0 O3  C28  SING N N 33 
CC0 C11 H111 SING N N 34 
CC0 C11 H112 SING N N 35 
CC0 C11 H113 SING N N 36 
CC0 C12 C13  SING N N 37 
CC0 C12 O4   DOUB N N 38 
CC0 C13 H131 SING N N 39 
CC0 C13 H132 SING N N 40 
CC0 C13 H133 SING N N 41 
CC0 O5  C17  SING N N 42 
CC0 O5  C20  SING N N 43 
CC0 C14 C15  DOUB Y N 44 
CC0 C14 C19  SING Y N 45 
CC0 C15 C16  SING Y N 46 
CC0 C15 H151 SING N N 47 
CC0 C16 C17  DOUB Y N 48 
CC0 C16 C27  SING N N 49 
CC0 C17 C18  SING Y N 50 
CC0 C18 C19  DOUB Y N 51 
CC0 C18 H181 SING N N 52 
CC0 C19 H191 SING N N 53 
CC0 C20 C21  SING N N 54 
CC0 C20 H201 SING N N 55 
CC0 C20 H202 SING N N 56 
CC0 C21 C22  SING N N 57 
CC0 C21 C26  SING N N 58 
CC0 C21 H211 SING N N 59 
CC0 C22 C23  SING N N 60 
CC0 C22 H221 SING N N 61 
CC0 C22 H222 SING N N 62 
CC0 C23 C24  SING N N 63 
CC0 C23 H231 SING N N 64 
CC0 C23 H232 SING N N 65 
CC0 C24 C25  SING N N 66 
CC0 C24 H241 SING N N 67 
CC0 C24 H242 SING N N 68 
CC0 C25 C26  SING N N 69 
CC0 C25 H251 SING N N 70 
CC0 C25 H252 SING N N 71 
CC0 C26 H261 SING N N 72 
CC0 C26 H262 SING N N 73 
CC0 C27 N3   SING N N 74 
CC0 C27 O6   DOUB N N 75 
CC0 N3  HN31 SING N N 76 
CC0 N3  HN32 SING N N 77 
CC0 C28 C29  SING N N 78 
CC0 C28 H281 SING N N 79 
CC0 C28 H282 SING N N 80 
CC0 C29 O7   DOUB N N 81 
CC0 C29 O8   SING N N 82 
CC0 O8  HXT  SING N N 83 
# 
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 
CC0 SMILES           ACDLabs              10.04 O=C(O)COc1ccc(cc1P(=O)(O)O)CC(NC(=O)C)C(=O)NC(c3ccc(OCC2CCCCC2)c(C(=O)N)c3)C 
CC0 InChI            InChI                1.02b 
;InChI=1/C29H38N3O10P/c1-17(21-9-11-24(22(14-21)28(30)36)41-15-19-6-4-3-5-7-19)31-29(37)23(32-18(2)33)12-20-8-10-25(42-16-27(34)35)26(13-20)43(38,39)40/h8-11,13-14,17,19,23H,3-7,12,15-16H2,1-2H3,(H2,30,36)(H,31,37)(H,32,33)(H,34,35)(H2,38,39,40)/t17-,23-/m0/s1/f/h31-32,34,38-39H,30H2
;
CC0 InChIKey         InChI                1.02b FXUGQWABROMTDA-VUMNWESFDH 
CC0 SMILES_CANONICAL CACTVS               3.341 C[C@H](NC(=O)[C@H](Cc1ccc(OCC(O)=O)c(c1)[P](O)(O)=O)NC(C)=O)c2ccc(OCC3CCCCC3)c(c2)C(N)=O 
CC0 SMILES           CACTVS               3.341 C[CH](NC(=O)[CH](Cc1ccc(OCC(O)=O)c(c1)[P](O)(O)=O)NC(C)=O)c2ccc(OCC3CCCCC3)c(c2)C(N)=O 
CC0 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@@H](c1ccc(c(c1)C(=O)N)OCC2CCCCC2)NC(=O)[C@H](Cc3ccc(c(c3)P(=O)(O)O)OCC(=O)O)NC(=O)C 
CC0 SMILES           "OpenEye OEToolkits" 1.5.0 CC(c1ccc(c(c1)C(=O)N)OCC2CCCCC2)NC(=O)C(Cc3ccc(c(c3)P(=O)(O)O)OCC(=O)O)NC(=O)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 
CC0 "SYSTEMATIC NAME" ACDLabs              10.04 "{4-[(2S)-2-(acetylamino)-3-({(1S)-1-[3-carbamoyl-4-(cyclohexylmethoxy)phenyl]ethyl}amino)-3-oxopropyl]-2-phosphonophenoxy}acetic acid"       
CC0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[4-[(2S)-2-acetamido-3-[[(1S)-1-[3-aminocarbonyl-4-(cyclohexylmethoxy)phenyl]ethyl]amino]-3-oxo-propyl]-2-phosphono-phenoxy]ethanoic acid" 
# 
