data_CC1
# 
_chem_comp.id                                    CC1 
_chem_comp.name                                  "{4-[2-ACETYLAMINO-2-(3-CARBAMOYL-2-CYCLOHEXYLMETHOXY-6,7,8,9-TETRAHYDRO-5H-BENZOCYCLOHEPTEN-5YLCARBAMOYL)-ETHYL]-2-PHOSPHONO-PHENYL}-PHOSPHONIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C30 H41 N3 O10 P2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2000-07-20 
_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                        665.608 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CC1 
_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        1FBZ 
_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 
CC1 C1   C1   C 0 1 N N S 5.588  58.243 53.441 3.222  -1.456 -2.075 C1   CC1 1  
CC1 N1   N1   N 0 1 N N N 6.922  58.741 53.211 2.715  -1.291 -0.710 N1   CC1 2  
CC1 C2   C2   C 0 1 N N N 7.329  60.004 53.443 2.738  -0.076 -0.126 C2   CC1 3  
CC1 CO   CO   C 0 1 N N S 8.789  60.290 53.187 2.217  0.093  1.277  CO   CC1 4  
CC1 N2   N2   N 0 1 N N N 8.976  61.453 52.327 2.940  1.183  1.937  N2   CC1 5  
CC1 C12  C12  C 0 1 N N N 8.576  61.434 51.034 2.900  2.428  1.422  C12  CC1 6  
CC1 C13  C13  C 0 1 N N N 8.824  62.701 50.232 3.644  3.549  2.101  C13  CC1 7  
CC1 O4   O4   O 0 1 N N N 8.033  60.456 50.486 2.266  2.645  0.411  O4   CC1 8  
CC1 C4   C4   C 0 1 N N N 9.468  60.509 54.547 0.725  0.426  1.231  C4   CC1 9  
CC1 C5   C5   C 0 1 Y N N 10.947 60.732 54.274 0.204  0.596  2.635  C5   CC1 10 
CC1 C6   C6   C 0 1 Y N N 11.524 62.016 54.287 -0.301 -0.491 3.321  C6   CC1 11 
CC1 C8   C8   C 0 1 Y N N 12.919 62.181 54.030 -0.774 -0.335 4.610  C8   CC1 12 
CC1 P2   P2   P 0 1 N N N 13.611 63.902 54.065 -1.431 -1.765 5.514  P2   CC1 13 
CC1 OR1  OR1  O 0 1 N N N 13.546 64.431 55.459 -3.035 -1.794 5.378  OR1  CC1 14 
CC1 OR2  OR2  O 0 1 N N N 15.035 63.904 53.626 -1.059 -1.659 6.942  OR2  CC1 15 
CC1 OR3  OR3  O 0 1 N N N 12.808 64.764 53.146 -0.815 -3.118 4.898  OR3  CC1 16 
CC1 C10  C10  C 0 1 Y N N 13.730 61.036 53.755 -0.750 0.909  5.210  C10  CC1 17 
CC1 P1   P1   P 0 1 N N N 15.544 61.152 53.410 -1.376 1.114  6.900  P1   CC1 18 
CC1 OR4  OR4  O 0 1 N N N 15.787 62.003 52.216 -0.226 0.706  7.951  OR4  CC1 19 
CC1 OR5  OR5  O 0 1 N N N 16.222 61.746 54.601 -1.796 2.650  7.135  OR5  CC1 20 
CC1 OR6  OR6  O 0 1 N N N 16.090 59.794 53.165 -2.556 0.243  7.098  OR6  CC1 21 
CC1 C9   C9   C 0 1 Y N N 13.123 59.775 53.750 -0.249 1.998  4.522  C9   CC1 22 
CC1 C7   C7   C 0 1 Y N N 11.753 59.625 54.005 0.227  1.842  3.234  C7   CC1 23 
CC1 O3   O3   O 0 1 N N N 6.588  60.907 53.731 3.177  0.878  -0.730 O3   CC1 24 
CC1 C11  C11  C 0 1 N N N 5.649  56.743 53.002 3.533  -2.932 -2.333 C11  CC1 25 
CC1 C30  C30  C 0 1 N N N 4.340  55.893 53.129 2.559  -3.829 -1.595 C30  CC1 26 
CC1 C28  C28  C 0 1 N N N 3.040  56.734 52.952 1.137  -3.773 -2.118 C28  CC1 27 
CC1 C31  C31  C 0 1 N N N 2.687  57.658 54.177 0.501  -2.410 -1.831 C31  CC1 28 
CC1 C19  C19  C 0 1 Y N N 3.785  57.905 55.228 0.875  -1.461 -2.951 C19  CC1 29 
CC1 C18  C18  C 0 1 Y N N 3.400  57.853 56.564 -0.095 -1.058 -3.849 C18  CC1 30 
CC1 C17  C17  C 0 1 Y N N 4.311  58.057 57.615 0.235  -0.189 -4.879 C17  CC1 31 
CC1 O5   O5   O 0 1 N N N 3.880  57.992 58.930 -0.711 0.209  -5.764 O5   CC1 32 
CC1 C20  C20  C 0 1 N N N 2.484  57.709 59.217 -1.931 -0.424 -5.377 C20  CC1 33 
CC1 C21  C21  C 0 1 N N N 2.229  56.439 60.049 -3.047 -0.013 -6.340 C21  CC1 34 
CC1 C22  C22  C 0 1 N N N 1.302  55.460 59.303 -4.354 -0.693 -5.926 C22  CC1 35 
CC1 C23  C23  C 0 1 N N N 1.046  54.207 60.164 -5.470 -0.282 -6.888 C23  CC1 36 
CC1 C24  C24  C 0 1 N N N 2.367  53.500 60.516 -5.648 1.236  -6.844 C24  CC1 37 
CC1 C25  C25  C 0 1 N N N 3.347  54.466 61.216 -4.342 1.916  -7.258 C25  CC1 38 
CC1 C26  C26  C 0 1 N N N 3.575  55.734 60.381 -3.226 1.505  -6.295 C26  CC1 39 
CC1 C16  C16  C 0 1 Y N N 5.672  58.331 57.309 1.553  0.273  -5.001 C16  CC1 40 
CC1 C15  C15  C 0 1 Y N N 6.071  58.391 55.947 2.520  -0.144 -4.083 C15  CC1 41 
CC1 C14  C14  C 0 1 Y N N 5.145  58.180 54.906 2.169  -1.003 -3.067 C14  CC1 42 
CC1 C27  C27  C 0 1 N N N 6.694  58.562 58.424 1.916  1.197  -6.092 C27  CC1 43 
CC1 N3   N3   N 0 1 N N N 6.317  58.969 59.652 3.183  1.640  -6.206 N3   CC1 44 
CC1 O6   O6   O 0 1 N N N 7.863  58.360 58.167 1.071  1.559  -6.889 O6   CC1 45 
CC1 HC11 1HC1 H 0 0 N N N 4.886  58.923 52.904 4.127  -0.863 -2.205 HC11 CC1 46 
CC1 HN11 1HN1 H 0 0 N N N 7.656  58.135 52.845 2.364  -2.055 -0.227 HN11 CC1 47 
CC1 HCO1 1HCO H 0 0 N N N 9.246  59.425 52.651 2.366  -0.831 1.834  HCO1 CC1 48 
CC1 HN21 1HN2 H 0 0 N N N 9.407  62.321 52.645 3.448  1.009  2.745  HN21 CC1 49 
CC1 H131 1H13 H 0 0 N N N 8.494  62.685 49.166 3.495  4.473  1.543  H131 CC1 50 
CC1 H132 2H13 H 0 0 N N N 8.365  63.572 50.754 3.268  3.672  3.116  H132 CC1 51 
CC1 H133 3H13 H 0 0 N N N 9.903  62.976 50.287 4.708  3.311  2.134  H133 CC1 52 
CC1 HC41 1HC4 H 0 0 N N N 9.003  61.329 55.141 0.576  1.351  0.673  HC41 CC1 53 
CC1 HC42 2HC4 H 0 0 N N N 9.275  59.683 55.270 0.187  -0.384 0.739  HC42 CC1 54 
CC1 HC61 1HC6 H 0 0 N N N 10.885 62.890 54.497 -0.319 -1.464 2.852  HC61 CC1 55 
CC1 HR11 1HR1 H 0 0 N N N 13.900 65.312 55.476 -3.343 -2.567 5.871  HR11 CC1 56 
CC1 HR31 1HR3 H 0 0 N N N 13.162 65.645 53.163 -1.080 -3.148 3.968  HR31 CC1 57 
CC1 HR41 1HR4 H 0 0 N N N 16.718 62.062 52.038 -0.599 0.829  8.835  HR41 CC1 58 
CC1 HR51 1HR5 H 0 0 N N N 17.153 61.805 54.423 -0.986 3.174  7.071  HR51 CC1 59 
CC1 HC91 1HC9 H 0 0 N N N 13.736 58.882 53.541 -0.231 2.971  4.990  HC91 CC1 60 
CC1 HC71 1HC7 H 0 0 N N N 11.301 58.618 53.993 0.619  2.693  2.696  HC71 CC1 61 
CC1 H111 1H11 H 0 0 N N N 6.026  56.682 51.954 3.465  -3.132 -3.402 H111 CC1 62 
CC1 H112 2H11 H 0 0 N N N 6.473  56.232 53.552 4.546  -3.149 -1.993 H112 CC1 63 
CC1 H301 1H30 H 0 0 N N N 4.355  55.033 52.419 2.913  -4.857 -1.666 H301 CC1 64 
CC1 H302 2H30 H 0 0 N N N 4.322  55.334 54.093 2.552  -3.541 -0.544 H302 CC1 65 
CC1 H281 1H28 H 0 0 N N N 3.091  57.335 52.014 1.144  -3.945 -3.194 H281 CC1 66 
CC1 H282 2H28 H 0 0 N N N 2.178  56.069 52.706 0.547  -4.552 -1.635 H282 CC1 67 
CC1 H311 1H31 H 0 0 N N N 2.311  58.638 53.801 -0.582 -2.514 -1.785 H311 CC1 68 
CC1 H312 2H31 H 0 0 N N N 1.775  57.263 54.683 0.875  -2.024 -0.883 H312 CC1 69 
CC1 H181 1H18 H 0 0 N N N 2.342  57.644 56.796 -1.108 -1.419 -3.750 H181 CC1 70 
CC1 H201 1H20 H 0 0 N N N 2.007  58.590 59.706 -1.804 -1.506 -5.409 H201 CC1 71 
CC1 H202 2H20 H 0 0 N N N 1.898  57.670 58.269 -2.195 -0.119 -4.364 H202 CC1 72 
CC1 H211 1H21 H 0 0 N N N 1.727  56.746 60.996 -2.784 -0.318 -7.352 H211 CC1 73 
CC1 H221 1H22 H 0 0 N N N 0.351  55.947 58.984 -4.227 -1.775 -5.958 H221 CC1 74 
CC1 H222 2H22 H 0 0 N N N 1.698  55.198 58.294 -4.617 -0.388 -4.913 H222 CC1 75 
CC1 H231 1H23 H 0 0 N N N 0.453  54.449 61.076 -5.207 -0.587 -7.901 H231 CC1 76 
CC1 H232 2H23 H 0 0 N N N 0.325  53.511 59.673 -6.401 -0.766 -6.594 H232 CC1 77 
CC1 H241 1H24 H 0 0 N N N 2.191  52.582 61.124 -6.443 1.529  -7.529 H241 CC1 78 
CC1 H242 2H24 H 0 0 N N N 2.829  53.025 59.619 -5.912 1.541  -5.831 H242 CC1 79 
CC1 H251 1H25 H 0 0 N N N 3.009  54.712 62.249 -4.078 1.611  -8.270 H251 CC1 80 
CC1 H252 2H25 H 0 0 N N N 4.309  53.962 61.465 -4.469 2.998  -7.226 H252 CC1 81 
CC1 H261 1H26 H 0 0 N N N 4.162  55.517 59.458 -3.489 1.810  -5.282 H261 CC1 82 
CC1 H262 2H26 H 0 0 N N N 4.290  56.429 60.879 -2.295 1.989  -6.590 H262 CC1 83 
CC1 H151 1H15 H 0 0 N N N 7.122  58.606 55.692 3.538  0.207  -4.169 H151 CC1 84 
CC1 HN31 1HN3 H 0 0 N N N 5.334  59.138 59.868 3.422  2.248  -6.924 HN31 CC1 85 
CC1 HN32 2HN3 H 0 0 N N N 6.998  59.123 60.395 3.857  1.352  -5.571 HN32 CC1 86 
# 
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 
CC1 C1  N1   SING N N 1  
CC1 C1  C11  SING N N 2  
CC1 C1  C14  SING N N 3  
CC1 C1  HC11 SING N N 4  
CC1 N1  C2   SING N N 5  
CC1 N1  HN11 SING N N 6  
CC1 C2  CO   SING N N 7  
CC1 C2  O3   DOUB N N 8  
CC1 CO  N2   SING N N 9  
CC1 CO  C4   SING N N 10 
CC1 CO  HCO1 SING N N 11 
CC1 N2  C12  SING N N 12 
CC1 N2  HN21 SING N N 13 
CC1 C12 C13  SING N N 14 
CC1 C12 O4   DOUB N N 15 
CC1 C13 H131 SING N N 16 
CC1 C13 H132 SING N N 17 
CC1 C13 H133 SING N N 18 
CC1 C4  C5   SING N N 19 
CC1 C4  HC41 SING N N 20 
CC1 C4  HC42 SING N N 21 
CC1 C5  C6   DOUB Y N 22 
CC1 C5  C7   SING Y N 23 
CC1 C6  C8   SING Y N 24 
CC1 C6  HC61 SING N N 25 
CC1 C8  P2   SING N N 26 
CC1 C8  C10  DOUB Y N 27 
CC1 P2  OR1  SING N N 28 
CC1 P2  OR2  DOUB N N 29 
CC1 P2  OR3  SING N N 30 
CC1 OR1 HR11 SING N N 31 
CC1 OR3 HR31 SING N N 32 
CC1 C10 P1   SING N N 33 
CC1 C10 C9   SING Y N 34 
CC1 P1  OR4  SING N N 35 
CC1 P1  OR5  SING N N 36 
CC1 P1  OR6  DOUB N N 37 
CC1 OR4 HR41 SING N N 38 
CC1 OR5 HR51 SING N N 39 
CC1 C9  C7   DOUB Y N 40 
CC1 C9  HC91 SING N N 41 
CC1 C7  HC71 SING N N 42 
CC1 C11 C30  SING N N 43 
CC1 C11 H111 SING N N 44 
CC1 C11 H112 SING N N 45 
CC1 C30 C28  SING N N 46 
CC1 C30 H301 SING N N 47 
CC1 C30 H302 SING N N 48 
CC1 C28 C31  SING N N 49 
CC1 C28 H281 SING N N 50 
CC1 C28 H282 SING N N 51 
CC1 C31 C19  SING N N 52 
CC1 C31 H311 SING N N 53 
CC1 C31 H312 SING N N 54 
CC1 C19 C18  DOUB Y N 55 
CC1 C19 C14  SING Y N 56 
CC1 C18 C17  SING Y N 57 
CC1 C18 H181 SING N N 58 
CC1 C17 O5   SING N N 59 
CC1 C17 C16  DOUB Y N 60 
CC1 O5  C20  SING N N 61 
CC1 C20 C21  SING N N 62 
CC1 C20 H201 SING N N 63 
CC1 C20 H202 SING N N 64 
CC1 C21 C22  SING N N 65 
CC1 C21 C26  SING N N 66 
CC1 C21 H211 SING N N 67 
CC1 C22 C23  SING N N 68 
CC1 C22 H221 SING N N 69 
CC1 C22 H222 SING N N 70 
CC1 C23 C24  SING N N 71 
CC1 C23 H231 SING N N 72 
CC1 C23 H232 SING N N 73 
CC1 C24 C25  SING N N 74 
CC1 C24 H241 SING N N 75 
CC1 C24 H242 SING N N 76 
CC1 C25 C26  SING N N 77 
CC1 C25 H251 SING N N 78 
CC1 C25 H252 SING N N 79 
CC1 C26 H261 SING N N 80 
CC1 C26 H262 SING N N 81 
CC1 C16 C15  SING Y N 82 
CC1 C16 C27  SING N N 83 
CC1 C15 C14  DOUB Y N 84 
CC1 C15 H151 SING N N 85 
CC1 C27 N3   SING N N 86 
CC1 C27 O6   DOUB N N 87 
CC1 N3  HN31 SING N N 88 
CC1 N3  HN32 SING N N 89 
# 
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 
CC1 SMILES           ACDLabs              10.04 O=P(O)(O)c1ccc(cc1P(=O)(O)O)CC(NC(=O)C)C(=O)NC4c3c(cc(OCC2CCCCC2)c(C(=O)N)c3)CCCC4 
CC1 InChI            InChI                1.02b 
;InChI=1/C30H41N3O10P2/c1-18(34)32-25(13-20-11-12-27(44(37,38)39)28(14-20)45(40,41)42)30(36)33-24-10-6-5-9-21-15-26(23(29(31)35)16-22(21)24)43-17-19-7-3-2-4-8-19/h11-12,14-16,19,24-25H,2-10,13,17H2,1H3,(H2,31,35)(H,32,34)(H,33,36)(H2,37,38,39)(H2,40,41,42)/t24-,25-/m0/s1/f/h32-33,37-38,40-41H,31H2
;
CC1 InChIKey         InChI                1.02b SPSGYTWOIGAABK-GIEXLMTMDY 
CC1 SMILES_CANONICAL CACTVS               3.341 CC(=O)N[C@@H](Cc1ccc(c(c1)[P](O)(O)=O)[P](O)(O)=O)C(=O)N[C@H]2CCCCc3cc(OCC4CCCCC4)c(cc23)C(N)=O 
CC1 SMILES           CACTVS               3.341 CC(=O)N[CH](Cc1ccc(c(c1)[P](O)(O)=O)[P](O)(O)=O)C(=O)N[CH]2CCCCc3cc(OCC4CCCCC4)c(cc23)C(N)=O 
CC1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(=O)N[C@@H](Cc1ccc(c(c1)P(=O)(O)O)P(=O)(O)O)C(=O)N[C@H]2CCCCc3c2cc(c(c3)OCC4CCCCC4)C(=O)N 
CC1 SMILES           "OpenEye OEToolkits" 1.5.0 CC(=O)NC(Cc1ccc(c(c1)P(=O)(O)O)P(=O)(O)O)C(=O)NC2CCCCc3c2cc(c(c3)OCC4CCCCC4)C(=O)N 
# 
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 
CC1 "SYSTEMATIC NAME" ACDLabs              10.04 Nalpha-acetyl-N-[(5S)-3-carbamoyl-2-(cyclohexylmethoxy)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3,4-diphosphono-L-phenylalaninamide                                  
CC1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[5-[(2S)-2-acetamido-3-[[(9S)-2-aminocarbonyl-3-(cyclohexylmethoxy)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-9-yl]amino]-3-oxo-propyl]-2-phosphono-phenyl]phosphonic acid" 
# 
