data_T76
# 
_chem_comp.id                                    T76 
_chem_comp.name                                  (6R,21AS)-17-CHLORO-6-CYCLOHEXYL-2,3,6,7,10,11,19,20-OCTAHYDRO-1H,5H-PYRROLO[1,2-K][1,4,8,11,14]BENZOXATETRAAZA-CYCLOHEPTADECINE-5,8,12,21(9H,13H,21AH)-TETRONE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H33 Cl N4 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-02-20 
_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                        505.006 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     T76 
_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        1NT1 
_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 
T76 C1   C1   C  0 1 Y N N 13.305 -11.346 21.939 -3.740 -0.630 0.424  C1   T76 1  
T76 C2   C2   C  0 1 Y N N 12.610 -12.475 22.329 -3.748 0.737  0.191  C2   T76 2  
T76 C3   C3   C  0 1 Y N N 11.661 -12.416 23.387 -4.794 1.312  -0.518 C3   T76 3  
T76 C4   C4   C  0 1 Y N N 11.490 -11.230 24.102 -5.824 0.523  -0.991 C4   T76 4  
T76 C5   C5   C  0 1 Y N N 12.281 -10.120 23.782 -5.815 -0.841 -0.757 C5   T76 5  
T76 C6   C6   C  0 1 Y N N 13.173 -10.161 22.680 -4.776 -1.415 -0.047 C6   T76 6  
T76 C7   C7   C  0 1 N N N 14.144 -11.385 20.684 -2.610 -1.260 1.196  C7   T76 7  
T76 N8   N8   N  0 1 N N N 15.583 -11.523 20.948 -1.517 -1.600 0.253  N8   T76 8  
T76 C9   C9   C  0 1 N N N 16.192 -12.705 20.664 -0.506 -2.343 0.801  C9   T76 9  
T76 C10  C10  C  0 1 N N S 17.688 -12.724 20.898 0.688  -2.687 -0.046 C10  T76 10 
T76 O11  O11  O  0 1 N N N 15.620 -13.745 20.322 -0.572 -2.717 1.953  O11  T76 11 
T76 O12  O12  O  0 1 N N N 12.914 -13.687 21.705 -2.736 1.516  0.654  O12  T76 12 
T76 C18  C18  C  0 1 N N N 18.440 -12.877 19.563 1.183  -4.129 0.283  C18  T76 13 
T76 C19  C19  C  0 1 N N N 19.764 -13.555 19.939 1.887  -3.844 1.648  C19  T76 14 
T76 C20  C20  C  0 1 N N N 19.263 -14.592 20.951 2.631  -2.519 1.339  C20  T76 15 
T76 N21  N21  N  0 1 N N N 18.111 -13.959 21.571 1.834  -1.825 0.310  N21  T76 16 
T76 C29  C29  C  0 1 N N N 17.445 -14.392 22.669 2.098  -0.613 -0.207 C29  T76 17 
T76 C30  C30  C  0 1 N N R 17.941 -15.711 23.237 3.270  0.193  0.290  C30  T76 18 
T76 N31  N31  N  0 1 N N N 16.825 -16.657 23.288 3.151  1.570  -0.251 N31  T76 19 
T76 C32  C32  C  0 1 N N N 16.622 -17.381 22.157 2.181  2.333  0.341  C32  T76 20 
T76 O33  O33  O  0 1 N N N 17.444 -17.482 21.225 1.501  1.884  1.239  O33  T76 21 
T76 C34  C34  C  0 1 N N N 15.233 -17.995 22.063 1.977  3.744  -0.148 C34  T76 22 
T76 C35  C35  C  0 1 N N N 14.469 -17.311 20.913 0.635  4.272  0.360  C35  T76 23 
T76 N38  N38  N  0 1 N N N 13.929 -15.992 21.310 -0.437 3.351  -0.091 N38  T76 24 
T76 C41  C41  C  0 1 N N N 12.700 -16.043 21.869 -1.686 3.655  0.381  C41  T76 25 
T76 O42  O42  O  0 1 N N N 12.052 -17.077 22.030 -1.858 4.613  1.104  O42  T76 26 
T76 C43  C43  C  0 1 N N N 12.163 -14.715 22.309 -2.842 2.774  -0.015 C43  T76 27 
T76 O44  O44  O  0 1 N N N 16.431 -13.852 23.132 1.387  -0.163 -1.080 O44  T76 28 
T76 C45  C45  C  0 1 N N N 18.529 -15.453 24.639 4.575  -0.441 -0.196 C45  T76 29 
T76 C47  C47  C  0 1 N N N 18.796 -16.753 25.406 4.616  -0.416 -1.725 C47  T76 30 
T76 C48  C48  C  0 1 N N N 19.401 -16.453 26.788 5.921  -1.050 -2.211 C48  T76 31 
T76 C49  C49  C  0 1 N N N 20.698 -15.642 26.628 7.109  -0.261 -1.656 C49  T76 32 
T76 C50  C50  C  0 1 N N N 20.421 -14.330 25.883 7.068  -0.286 -0.127 C50  T76 33 
T76 C51  C51  C  0 1 N N N 19.808 -14.621 24.514 5.763  0.348  0.359  C51  T76 34 
T76 CL68 CL68 CL 0 0 N N N 12.186 -8.705  24.785 -7.112 -1.831 -1.350 CL68 T76 35 
T76 H3   H3   H  0 1 N N N 11.053 -13.296 23.655 -4.801 2.376  -0.701 H3   T76 36 
T76 H4   H4   H  0 1 N N N 10.740 -11.171 24.909 -6.637 0.971  -1.543 H4   T76 37 
T76 H6   H6   H  0 1 N N N 13.763 -9.272  22.400 -4.771 -2.480 0.136  H6   T76 38 
T76 H71  1H7  H  0 1 N N N 13.943 -10.493 20.046 -2.963 -2.166 1.688  H71  T76 39 
T76 H72  2H7  H  0 1 N N N 13.789 -12.188 19.996 -2.242 -0.556 1.942  H72  T76 40 
T76 H8   H8   H  0 1 N N N 16.170 -10.784 21.336 -1.519 -1.320 -0.676 H8   T76 41 
T76 H10  H10  H  0 1 N N N 17.901 -11.788 21.466 0.457  -2.602 -1.103 H10  T76 42 
T76 H181 1H18 H  0 0 N N N 18.563 -11.923 18.999 1.892  -4.487 -0.464 H181 T76 43 
T76 H182 2H18 H  0 0 N N N 17.862 -13.415 18.775 0.348  -4.819 0.401  H182 T76 44 
T76 H191 1H19 H  0 0 N N N 20.570 -12.875 20.301 2.590  -4.639 1.898  H191 T76 45 
T76 H192 2H19 H  0 0 N N N 20.360 -13.958 19.088 1.155  -3.706 2.444  H192 T76 46 
T76 H201 1H20 H  0 0 N N N 20.039 -14.937 21.674 3.630  -2.732 0.958  H201 T76 47 
T76 H202 2H20 H  0 0 N N N 19.052 -15.594 20.511 2.693  -1.908 2.239  H202 T76 48 
T76 H30  H30  H  0 1 N N N 18.739 -16.150 22.594 3.260  0.223  1.379  H30  T76 49 
T76 H31  H31  H  0 1 N N N 16.208 -16.807 24.087 3.715  1.902  -0.966 H31  T76 50 
T76 H341 1H34 H  0 0 N N N 14.680 -17.949 23.030 1.983  3.755  -1.238 H341 T76 51 
T76 H342 2H34 H  0 0 N N N 15.263 -19.104 21.955 2.782  4.378  0.225  H342 T76 52 
T76 H351 1H35 H  0 0 N N N 13.666 -17.972 20.512 0.456  5.268  -0.045 H351 T76 53 
T76 H352 2H35 H  0 0 N N N 15.103 -17.229 19.999 0.647  4.314  1.449  H352 T76 54 
T76 H38  H38  H  0 1 N N N 14.385 -15.086 21.203 -0.267 2.595  -0.674 H38  T76 55 
T76 H431 1H43 H  0 0 N N N 11.071 -14.614 22.110 -2.824 2.614  -1.093 H431 T76 56 
T76 H432 2H43 H  0 0 N N N 12.131 -14.619 23.419 -3.779 3.256  0.265  H432 T76 57 
T76 H45  H45  H  0 1 N N N 17.773 -14.885 25.229 4.630  -1.473 0.152  H45  T76 58 
T76 H471 1H47 H  0 0 N N N 19.433 -17.456 24.820 3.770  -0.978 -2.120 H471 T76 59 
T76 H472 2H47 H  0 0 N N N 17.879 -17.383 25.484 4.562  0.615  -2.073 H472 T76 60 
T76 H481 1H48 H  0 0 N N N 19.559 -17.381 27.386 5.976  -2.081 -1.863 H481 T76 61 
T76 H482 2H48 H  0 0 N N N 18.672 -15.947 27.463 5.950  -1.032 -3.300 H482 T76 62 
T76 H491 1H49 H  0 0 N N N 21.502 -16.237 26.135 8.039  -0.712 -2.002 H491 T76 63 
T76 H492 2H49 H  0 0 N N N 21.200 -15.465 27.608 7.054  0.771  -2.004 H492 T76 64 
T76 H501 1H50 H  0 0 N N N 21.334 -13.695 25.804 7.123  -1.317 0.221  H501 T76 65 
T76 H502 2H50 H  0 0 N N N 19.789 -13.635 26.484 7.914  0.276  0.268  H502 T76 66 
T76 H511 1H51 H  0 0 N N N 19.630 -13.683 23.939 5.708  1.379  0.011  H511 T76 67 
T76 H512 2H51 H  0 0 N N N 20.545 -15.105 23.831 5.734  0.330  1.448  H512 T76 68 
# 
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 
T76 C1  C2   DOUB Y N 1  
T76 C1  C6   SING Y N 2  
T76 C1  C7   SING N N 3  
T76 C2  C3   SING Y N 4  
T76 C2  O12  SING N N 5  
T76 C3  C4   DOUB Y N 6  
T76 C3  H3   SING N N 7  
T76 C4  C5   SING Y N 8  
T76 C4  H4   SING N N 9  
T76 C5  C6   DOUB Y N 10 
T76 C5  CL68 SING N N 11 
T76 C6  H6   SING N N 12 
T76 C7  N8   SING N N 13 
T76 C7  H71  SING N N 14 
T76 C7  H72  SING N N 15 
T76 N8  C9   SING N N 16 
T76 N8  H8   SING N N 17 
T76 C9  C10  SING N N 18 
T76 C9  O11  DOUB N N 19 
T76 C10 C18  SING N N 20 
T76 C10 N21  SING N N 21 
T76 C10 H10  SING N N 22 
T76 O12 C43  SING N N 23 
T76 C18 C19  SING N N 24 
T76 C18 H181 SING N N 25 
T76 C18 H182 SING N N 26 
T76 C19 C20  SING N N 27 
T76 C19 H191 SING N N 28 
T76 C19 H192 SING N N 29 
T76 C20 N21  SING N N 30 
T76 C20 H201 SING N N 31 
T76 C20 H202 SING N N 32 
T76 N21 C29  SING N N 33 
T76 C29 C30  SING N N 34 
T76 C29 O44  DOUB N N 35 
T76 C30 N31  SING N N 36 
T76 C30 C45  SING N N 37 
T76 C30 H30  SING N N 38 
T76 N31 C32  SING N N 39 
T76 N31 H31  SING N N 40 
T76 C32 O33  DOUB N N 41 
T76 C32 C34  SING N N 42 
T76 C34 C35  SING N N 43 
T76 C34 H341 SING N N 44 
T76 C34 H342 SING N N 45 
T76 C35 N38  SING N N 46 
T76 C35 H351 SING N N 47 
T76 C35 H352 SING N N 48 
T76 N38 C41  SING N N 49 
T76 N38 H38  SING N N 50 
T76 C41 O42  DOUB N N 51 
T76 C41 C43  SING N N 52 
T76 C43 H431 SING N N 53 
T76 C43 H432 SING N N 54 
T76 C45 C47  SING N N 55 
T76 C45 C51  SING N N 56 
T76 C45 H45  SING N N 57 
T76 C47 C48  SING N N 58 
T76 C47 H471 SING N N 59 
T76 C47 H472 SING N N 60 
T76 C48 C49  SING N N 61 
T76 C48 H481 SING N N 62 
T76 C48 H482 SING N N 63 
T76 C49 C50  SING N N 64 
T76 C49 H491 SING N N 65 
T76 C49 H492 SING N N 66 
T76 C50 C51  SING N N 67 
T76 C50 H501 SING N N 68 
T76 C50 H502 SING N N 69 
T76 C51 H511 SING N N 70 
T76 C51 H512 SING N N 71 
# 
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 
T76 SMILES           ACDLabs              10.04 Clc4cc1c(OCC(=O)NCCC(=O)NC(C(=O)N2C(C(=O)NC1)CCC2)C3CCCCC3)cc4 
T76 InChI            InChI                1.02b 
InChI=1/C25H33ClN4O5/c26-18-8-9-20-17(13-18)14-28-24(33)19-7-4-12-30(19)25(34)23(16-5-2-1-3-6-16)29-21(31)10-11-27-22(32)15-35-20/h8-9,13,16,19,23H,1-7,10-12,14-15H2,(H,27,32)(H,28,33)(H,29,31)/t19-,23+/m0/s1/f/h27-29H 
T76 InChIKey         InChI                1.02b CNGULIMOMYJRBP-UALTZFQWDQ 
T76 SMILES_CANONICAL CACTVS               3.341 Clc1ccc2OCC(=O)NCCC(=O)N[C@H](C3CCCCC3)C(=O)N4CCC[C@H]4C(=O)NCc2c1 
T76 SMILES           CACTVS               3.341 Clc1ccc2OCC(=O)NCCC(=O)N[CH](C3CCCCC3)C(=O)N4CCC[CH]4C(=O)NCc2c1 
T76 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc2c(cc1Cl)CNC(=O)[C@@H]3CCCN3C(=O)[C@H](NC(=O)CCNC(=O)CO2)C4CCCCC4 
T76 SMILES           "OpenEye OEToolkits" 1.5.0 c1cc2c(cc1Cl)CNC(=O)C3CCCN3C(=O)C(NC(=O)CCNC(=O)CO2)C4CCCCC4 
# 
_pdbx_chem_comp_identifier.comp_id           T76 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           ACDLabs 
_pdbx_chem_comp_identifier.program_version   10.04 
_pdbx_chem_comp_identifier.identifier        (6R,21aS)-17-chloro-6-cyclohexyl-2,3,6,7,10,11,19,20-octahydro-1H,5H-pyrrolo[1,2-k][1,4,8,11,14]benzoxatetraazacycloheptadecine-5,8,12,21(9H,13H,21aH)-tetrone 
# 
