data_1BG
# 
_chem_comp.id                                    1BG 
_chem_comp.name                                  "(3S,8aR)-2-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]octahydropyrrolo[1,2-a]pyrazine-3-carboxamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C30 H45 N5 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2012-11-26 
_chem_comp.pdbx_modified_date                    2013-07-31 
_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                        523.710 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     1BG 
_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        4HY4 
_chem_comp.pdbx_subcomponent_list                "MAA CHG 1Y4 1Y5" 
_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 
1BG N2  N2  N 0 1 N N N 23.006 -4.683  -9.642  7.118  -0.499 1.176  N   MAA 1  
1BG C1  C1  C 0 1 N N N 24.450 -4.536  -9.393  8.122  -1.512 1.527  CM  MAA 2  
1BG C3  C3  C 0 1 N N S 22.616 -6.049  -10.041 5.768  -0.946 1.544  CA  MAA 3  
1BG C5  C5  C 0 1 N N N 21.090 -6.196  -9.997  5.502  -0.606 3.012  CB  MAA 4  
1BG C6  C6  C 0 1 N N N 23.104 -6.356  -11.433 4.754  -0.248 0.675  C   MAA 5  
1BG O7  O7  O 0 1 N N N 23.417 -5.439  -12.178 5.119  0.543  -0.168 O   MAA 6  
1BG N8  N8  N 0 1 N N N 23.202 -7.653  -11.776 3.440  -0.503 0.835  N   CHG 7  
1BG C9  C9  C 0 1 N N S 23.643 -8.091  -13.115 2.454  0.175  -0.009 CA  CHG 8  
1BG C17 C17 C 0 1 N N N 22.543 -8.969  -13.682 1.129  0.226  0.707  C   CHG 9  
1BG O18 O18 O 0 1 N N N 21.711 -9.454  -12.920 0.901  -0.544 1.616  O   CHG 10 
1BG C11 C11 C 0 1 N N N 24.974 -8.874  -13.060 2.293  -0.593 -1.323 C1  CHG 11 
1BG C16 C16 C 0 1 N N N 24.823 -10.213 -12.308 1.949  -2.053 -1.022 C2  CHG 12 
1BG C15 C15 C 0 1 N N N 26.163 -10.965 -12.228 1.788  -2.821 -2.335 C3  CHG 13 
1BG C14 C14 C 0 1 N N N 27.199 -10.052 -11.575 3.097  -2.759 -3.125 C4  CHG 14 
1BG C13 C13 C 0 1 N N N 27.412 -8.792  -12.423 3.442  -1.299 -3.427 C5  CHG 15 
1BG C12 C12 C 0 1 N N N 26.091 -8.011  -12.442 3.602  -0.531 -2.113 C6  CHG 16 
1BG N19 N19 N 0 1 N N N 22.486 -9.229  -15.013 0.198  1.129  0.339  N19 1Y4 17 
1BG C20 C20 C 0 1 N N N 23.546 -8.763  -15.954 0.425  1.992  -0.837 C20 1Y4 18 
1BG C21 C21 C 0 1 N N R 22.934 -8.486  -17.315 0.147  3.425  -0.389 C21 1Y4 19 
1BG C23 C23 C 0 1 N N N 23.949 -8.313  -18.446 0.114  4.422  -1.562 C23 1Y4 20 
1BG C24 C24 C 0 1 N N N 23.100 -8.575  -19.713 -0.793 5.553  -1.003 C24 1Y4 21 
1BG C25 C25 C 0 1 N N N 21.851 -9.331  -19.190 -1.624 4.883  0.117  C25 1Y4 22 
1BG N26 N26 N 0 1 N N N 22.165 -9.668  -17.782 -1.250 3.461  0.120  N26 1Y4 23 
1BG C27 C27 C 0 1 N N N 20.995 -9.902  -16.953 -1.359 2.756  1.389  C27 1Y4 24 
1BG C28 C28 C 0 1 N N S 21.448 -10.149 -15.481 -1.051 1.255  1.101  C28 1Y4 25 
1BG C30 C30 C 0 1 N N N 21.950 -11.554 -15.225 -2.167 0.663  0.281  C30 1Y4 26 
1BG O31 O31 O 0 1 N N N 23.137 -11.808 -15.019 -1.934 0.197  -0.815 O31 1Y4 27 
1BG N32 N32 N 0 1 N N N 20.997 -12.507 -15.174 -3.425 0.650  0.765  N32 1Y5 28 
1BG C33 C33 C 0 1 N N R 21.282 -13.916 -14.893 -4.511 0.074  -0.032 C33 1Y5 29 
1BG C34 C34 C 0 1 N N N 21.737 -14.643 -16.171 -5.833 0.723  0.374  C34 1Y5 30 
1BG C35 C35 C 0 1 N N N 20.539 -15.145 -16.980 -6.975 -0.040 -0.308 C35 1Y5 31 
1BG C36 C36 C 0 1 N N N 19.764 -16.177 -16.143 -7.084 -1.420 0.336  C36 1Y5 32 
1BG C37 C37 C 0 1 Y N N 19.352 -15.567 -14.811 -5.741 -2.101 0.361  C37 1Y5 33 
1BG C38 C38 C 0 1 Y N N 18.238 -16.093 -14.155 -5.716 -3.475 0.561  C38 1Y5 34 
1BG C39 C39 C 0 1 Y N N 17.821 -15.567 -12.941 -4.517 -4.156 0.599  C39 1Y5 35 
1BG C40 C40 C 0 1 Y N N 18.523 -14.501 -12.380 -3.330 -3.466 0.438  C40 1Y5 36 
1BG C41 C41 C 0 1 Y N N 19.635 -13.982 -13.023 -3.353 -2.102 0.237  C41 1Y5 37 
1BG C42 C42 C 0 1 Y N N 20.065 -14.525 -14.237 -4.559 -1.414 0.196  C42 1Y5 38 
1BG H4  H4  H 0 1 N N N 22.745 -4.053  -10.373 7.167  -0.266 0.195  H   MAA 39 
1BG H1  H1  H 0 1 N N N 24.669 -3.498  -9.101  7.904  -2.439 0.997  HM1 MAA 40 
1BG H2  H2  H 0 1 N N N 24.753 -5.216  -8.583  9.113  -1.156 1.243  HM2 MAA 41 
1BG H3  H3  H 0 1 N N N 25.007 -4.784  -10.308 8.095  -1.694 2.602  HM3 MAA 42 
1BG H6  H6  H 0 1 N N N 23.058 -6.773  -9.341  5.690  -2.023 1.401  HA  MAA 43 
1BG H7  H7  H 0 1 N N N 20.729 -5.973  -8.982  6.235  -1.111 3.641  HB1 MAA 44 
1BG H8  H8  H 0 1 N N N 20.633 -5.495  -10.711 5.580  0.471  3.156  HB2 MAA 45 
1BG H9  H9  H 0 1 N N N 20.813 -7.226  -10.266 4.500  -0.938 3.286  HB3 MAA 46 
1BG H10 H10 H 0 1 N N N 22.967 -8.348  -11.097 3.148  -1.136 1.510  HN  CHG 47 
1BG H11 H11 H 0 1 N N N 23.775 -7.214  -13.766 2.793  1.189  -0.221 HA  CHG 48 
1BG H12 H12 H 0 1 N N N 25.266 -9.105  -14.095 1.492  -0.145 -1.911 H1  CHG 49 
1BG H21 H21 H 0 1 N N N 24.464 -10.012 -11.288 2.750  -2.502 -0.434 H2  CHG 50 
1BG H22 H22 H 0 1 N N N 24.091 -10.841 -12.838 1.016  -2.097 -0.458 H2A CHG 51 
1BG H19 H19 H 0 1 N N N 26.040 -11.877 -11.625 1.543  -3.861 -2.120 H3  CHG 52 
1BG H20 H20 H 0 1 N N N 26.496 -11.237 -13.241 0.987  -2.372 -2.923 H3A CHG 53 
1BG H17 H17 H 0 1 N N N 28.152 -10.593 -11.484 3.898  -3.207 -2.538 H4  CHG 54 
1BG H18 H18 H 0 1 N N N 26.846 -9.760  -10.575 2.983  -3.306 -4.061 H4A CHG 55 
1BG H15 H15 H 0 1 N N N 27.695 -9.074  -13.448 4.374  -1.254 -3.990 H5  CHG 56 
1BG H16 H16 H 0 1 N N N 28.206 -8.173  -11.981 2.641  -0.850 -4.015 H5A CHG 57 
1BG H13 H13 H 0 1 N N N 26.218 -7.097  -13.040 3.848  0.509  -2.328 H6  CHG 58 
1BG H14 H14 H 0 1 N N N 25.814 -7.740  -11.413 4.403  -0.979 -1.526 H6A CHG 59 
1BG H23 H23 H 0 1 N N N 24.317 -9.541  -16.051 1.458  1.900  -1.174 H23 1Y4 60 
1BG H24 H24 H 0 1 N N N 24.002 -7.841  -15.564 -0.255 1.713  -1.642 H24 1Y4 61 
1BG H25 H25 H 0 1 N N N 22.282 -7.601  -17.261 0.856  3.741  0.376  H25 1Y4 62 
1BG H26 H26 H 0 1 N N N 24.767 -9.043  -18.359 1.113  4.798  -1.781 H26 1Y4 63 
1BG H27 H27 H 0 1 N N N 24.366 -7.295  -18.452 -0.330 3.966  -2.447 H27 1Y4 64 
1BG H28 H28 H 0 1 N N N 23.656 -9.193  -20.433 -0.192 6.366  -0.595 H28 1Y4 65 
1BG H29 H29 H 0 1 N N N 22.810 -7.627  -20.190 -1.448 5.924  -1.792 H29 1Y4 66 
1BG H30 H30 H 0 1 N N N 20.960 -8.688  -19.244 -1.377 5.324  1.082  H30 1Y4 67 
1BG H31 H31 H 0 1 N N N 21.679 -10.245 -19.777 -2.689 4.997  -0.087 H31 1Y4 68 
1BG H33 H33 H 0 1 N N N 20.335 -9.023  -16.992 -0.633 3.155  2.097  H33 1Y4 69 
1BG H34 H34 H 0 1 N N N 20.452 -10.784 -17.324 -2.367 2.871  1.789  H34 1Y4 70 
1BG H35 H35 H 0 1 N N N 20.560 -10.002 -14.849 -0.967 0.715  2.044  H35 1Y4 71 
1BG H36 H36 H 0 1 N N N 20.048 -12.238 -15.336 -3.612 1.022  1.641  H36 1Y5 72 
1BG H37 H37 H 0 1 N N N 22.112 -13.965 -14.173 -4.325 0.270  -1.088 H37 1Y5 73 
1BG H38 H38 H 0 1 N N N 22.365 -15.501 -15.891 -5.951 0.669  1.456  H38 1Y5 74 
1BG H39 H39 H 0 1 N N N 22.322 -13.947 -16.791 -5.844 1.765  0.054  H39 1Y5 75 
1BG H40 H40 H 0 1 N N N 19.880 -14.299 -17.225 -7.911 0.503  -0.174 H40 1Y5 76 
1BG H41 H41 H 0 1 N N N 20.893 -15.615 -17.909 -6.762 -0.147 -1.372 H41 1Y5 77 
1BG H42 H42 H 0 1 N N N 18.865 -16.490 -16.693 -7.452 -1.313 1.356  H42 1Y5 78 
1BG H43 H43 H 0 1 N N N 20.405 -17.052 -15.960 -7.785 -2.029 -0.236 H43 1Y5 79 
1BG H44 H44 H 0 1 N N N 17.696 -16.916 -14.596 -6.642 -4.015 0.687  H44 1Y5 80 
1BG H45 H45 H 0 1 N N N 16.961 -15.979 -12.435 -4.505 -5.225 0.755  H45 1Y5 81 
1BG H46 H46 H 0 1 N N N 18.199 -14.078 -11.441 -2.388 -3.993 0.469  H46 1Y5 82 
1BG H47 H47 H 0 1 N N N 20.172 -13.154 -12.584 -2.425 -1.563 0.111  H47 1Y5 83 
# 
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 
1BG C24 C25 SING N N 1  
1BG C24 C23 SING N N 2  
1BG C25 N26 SING N N 3  
1BG C23 C21 SING N N 4  
1BG N26 C21 SING N N 5  
1BG N26 C27 SING N N 6  
1BG C21 C20 SING N N 7  
1BG C35 C34 SING N N 8  
1BG C35 C36 SING N N 9  
1BG C27 C28 SING N N 10 
1BG C34 C33 SING N N 11 
1BG C36 C37 SING N N 12 
1BG C20 N19 SING N N 13 
1BG C28 C30 SING N N 14 
1BG C28 N19 SING N N 15 
1BG C30 N32 SING N N 16 
1BG C30 O31 DOUB N N 17 
1BG N32 C33 SING N N 18 
1BG N19 C17 SING N N 19 
1BG C33 C42 SING N N 20 
1BG C37 C42 DOUB Y N 21 
1BG C37 C38 SING Y N 22 
1BG C42 C41 SING Y N 23 
1BG C38 C39 DOUB Y N 24 
1BG C17 C9  SING N N 25 
1BG C17 O18 DOUB N N 26 
1BG C9  C11 SING N N 27 
1BG C9  N8  SING N N 28 
1BG C11 C12 SING N N 29 
1BG C11 C16 SING N N 30 
1BG C41 C40 DOUB Y N 31 
1BG C39 C40 SING Y N 32 
1BG C12 C13 SING N N 33 
1BG C13 C14 SING N N 34 
1BG C16 C15 SING N N 35 
1BG C15 C14 SING N N 36 
1BG O7  C6  DOUB N N 37 
1BG N8  C6  SING N N 38 
1BG C6  C3  SING N N 39 
1BG C3  C5  SING N N 40 
1BG C3  N2  SING N N 41 
1BG N2  C1  SING N N 42 
1BG C1  H1  SING N N 43 
1BG C1  H2  SING N N 44 
1BG C1  H3  SING N N 45 
1BG N2  H4  SING N N 46 
1BG C3  H6  SING N N 47 
1BG C5  H7  SING N N 48 
1BG C5  H8  SING N N 49 
1BG C5  H9  SING N N 50 
1BG N8  H10 SING N N 51 
1BG C9  H11 SING N N 52 
1BG C11 H12 SING N N 53 
1BG C12 H13 SING N N 54 
1BG C12 H14 SING N N 55 
1BG C13 H15 SING N N 56 
1BG C13 H16 SING N N 57 
1BG C14 H17 SING N N 58 
1BG C14 H18 SING N N 59 
1BG C15 H19 SING N N 60 
1BG C15 H20 SING N N 61 
1BG C16 H21 SING N N 62 
1BG C16 H22 SING N N 63 
1BG C20 H23 SING N N 64 
1BG C20 H24 SING N N 65 
1BG C21 H25 SING N N 66 
1BG C23 H26 SING N N 67 
1BG C23 H27 SING N N 68 
1BG C24 H28 SING N N 69 
1BG C24 H29 SING N N 70 
1BG C25 H30 SING N N 71 
1BG C25 H31 SING N N 72 
1BG C27 H33 SING N N 73 
1BG C27 H34 SING N N 74 
1BG C28 H35 SING N N 75 
1BG N32 H36 SING N N 76 
1BG C33 H37 SING N N 77 
1BG C34 H38 SING N N 78 
1BG C34 H39 SING N N 79 
1BG C35 H40 SING N N 80 
1BG C35 H41 SING N N 81 
1BG C36 H42 SING N N 82 
1BG C36 H43 SING N N 83 
1BG C38 H44 SING N N 84 
1BG C39 H45 SING N N 85 
1BG C40 H46 SING N N 86 
1BG C41 H47 SING N N 87 
# 
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 
1BG SMILES           ACDLabs              12.01 "O=C(NC(C(=O)N2CC1N(CCC1)CC2C(=O)NC4c3ccccc3CCC4)C5CCCCC5)C(NC)C" 
1BG InChI            InChI                1.03  
"InChI=1S/C30H45N5O3/c1-20(31-2)28(36)33-27(22-11-4-3-5-12-22)30(38)35-18-23-14-9-17-34(23)19-26(35)29(37)32-25-16-8-13-21-10-6-7-15-24(21)25/h6-7,10,15,20,22-23,25-27,31H,3-5,8-9,11-14,16-19H2,1-2H3,(H,32,37)(H,33,36)/t20-,23+,25+,26-,27-/m0/s1" 
1BG InChIKey         InChI                1.03  STMKHYWFPMLFAV-PWZZVKMOSA-N 
1BG SMILES_CANONICAL CACTVS               3.385 "CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N2C[C@H]3CCCN3C[C@H]2C(=O)N[C@@H]4CCCc5ccccc45" 
1BG SMILES           CACTVS               3.385 "CN[CH](C)C(=O)N[CH](C1CCCCC1)C(=O)N2C[CH]3CCCN3C[CH]2C(=O)N[CH]4CCCc5ccccc45" 
1BG SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@@H](C(=O)N[C@@H](C1CCCCC1)C(=O)N2C[C@H]3CCCN3C[C@H]2C(=O)N[C@@H]4CCCc5c4cccc5)NC" 
1BG SMILES           "OpenEye OEToolkits" 1.7.6 "CC(C(=O)NC(C1CCCCC1)C(=O)N2CC3CCCN3CC2C(=O)NC4CCCc5c4cccc5)NC" 
# 
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 
1BG "SYSTEMATIC NAME" ACDLabs              12.01 "(3S,8aR)-2-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]octahydropyrrolo[1,2-a]pyrazine-3-carboxamide"                                 
1BG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(3S,8aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]ethanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
1BG "Create component"         2012-11-26 RCSB 
1BG "Initial release"          2013-01-25 RCSB 
1BG "Modify subcomponent list" 2013-07-31 RCSB 
# 
