data_1VW
# 
_chem_comp.id                                    1VW 
_chem_comp.name                                  "2-{[(1S)-2-{[(1R,2S)-2-(1H-tetrazol-5-yl)cyclohexyl]carbonyl}-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}-1H-isoindole-1,3(2H)-dione" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H26 N6 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-06-24 
_chem_comp.pdbx_modified_date                    2014-02-14 
_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                        470.523 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     1VW 
_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        4L7C 
_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 
1VW C5  C5  C 0 1 N N N -20.297 38.534 -36.885 3.874  2.038  -0.431 C5  1VW 1  
1VW C6  C6  C 0 1 N N N -20.143 37.073 -37.232 3.508  1.951  -1.914 C6  1VW 2  
1VW C11 C11 C 0 1 Y N N -21.796 37.949 -33.432 4.171  -1.721 0.235  C11 1VW 3  
1VW C7  C7  C 0 1 N N N -19.554 36.360 -36.047 4.351  0.865  -2.584 C7  1VW 4  
1VW C8  C8  C 0 1 N N N -20.558 36.414 -34.926 4.076  -0.482 -1.911 C8  1VW 5  
1VW C9  C9  C 0 1 N N S -20.809 37.854 -34.528 4.442  -0.395 -0.428 C9  1VW 6  
1VW C3  C3  C 0 1 N N R -21.221 38.739 -35.702 3.599  0.692  0.242  C3  1VW 7  
1VW O1  O1  O 0 1 N N N -23.216 37.469 -35.961 1.787  -0.511 -0.674 O1  1VW 8  
1VW C2  C2  C 0 1 N N N -22.642 38.529 -36.165 2.138  0.351  0.104  C2  1VW 9  
1VW N12 N12 N 0 1 Y N N -22.469 39.008 -33.046 3.181  -2.582 -0.065 N12 1VW 10 
1VW N13 N13 N 0 1 Y N N -23.252 38.603 -31.998 3.304  -3.593 0.727  N13 1VW 11 
1VW N14 N14 N 0 1 Y N N -23.071 37.318 -31.734 4.318  -3.397 1.496  N14 1VW 12 
1VW N15 N15 N 0 1 Y N N -22.163 36.911 -32.628 4.858  -2.262 1.211  N15 1VW 13 
1VW N16 N16 N 0 1 N N N -23.243 39.592 -36.836 1.220  1.003  0.846  N16 1VW 14 
1VW C17 C17 C 0 1 N N N -22.691 40.924 -36.976 1.596  2.139  1.703  C17 1VW 15 
1VW C18 C18 C 0 1 N N N -23.426 41.862 -36.055 0.895  3.385  1.165  C18 1VW 16 
1VW C19 C19 C 0 1 Y N N -24.889 41.770 -36.316 -0.561 3.109  0.899  C19 1VW 17 
1VW C20 C20 C 0 1 Y N N -25.449 40.645 -36.886 -1.061 1.837  0.730  C20 1VW 18 
1VW C21 C21 C 0 1 Y N N -26.809 40.605 -37.107 -2.413 1.655  0.472  C21 1VW 19 
1VW C22 C22 C 0 1 Y N N -27.607 41.672 -36.765 -3.263 2.739  0.391  C22 1VW 20 
1VW C23 C23 C 0 1 Y N N -27.046 42.791 -36.197 -2.764 4.016  0.569  C23 1VW 21 
1VW C24 C24 C 0 1 Y N N -25.690 42.836 -35.974 -1.420 4.198  0.821  C24 1VW 22 
1VW C25 C25 C 0 1 N N S -24.618 39.465 -37.274 -0.193 0.612  0.827  C25 1VW 23 
1VW C27 C27 C 0 1 N N N -24.678 39.307 -38.778 -0.459 -0.296 -0.376 C27 1VW 24 
1VW N28 N28 N 0 1 N N N -23.859 38.215 -39.225 -1.857 -0.734 -0.358 N28 1VW 25 
1VW C29 C29 C 0 1 N N N -22.664 38.382 -39.896 -2.392 -1.532 0.583  C29 1VW 26 
1VW O30 O30 O 0 1 N N N -22.077 39.381 -40.285 -1.802 -2.001 1.536  O30 1VW 27 
1VW C31 C31 C 0 1 Y N N -22.176 37.025 -40.072 -3.820 -1.744 0.265  C31 1VW 28 
1VW C32 C32 C 0 1 Y N N -21.020 36.600 -40.675 -4.849 -2.456 0.860  C32 1VW 29 
1VW C33 C33 C 0 1 Y N N -20.802 35.237 -40.701 -6.112 -2.446 0.288  C33 1VW 30 
1VW C34 C34 C 0 1 Y N N -21.710 34.352 -40.143 -6.351 -1.732 -0.871 C34 1VW 31 
1VW C35 C35 C 0 1 Y N N -22.868 34.799 -39.539 -5.331 -1.015 -1.478 C35 1VW 32 
1VW C36 C36 C 0 1 Y N N -23.067 36.155 -39.524 -4.064 -1.015 -0.917 C36 1VW 33 
1VW C37 C37 C 0 1 N N N -24.179 36.900 -38.964 -2.775 -0.386 -1.277 C37 1VW 34 
1VW O38 O38 O 0 1 N N N -25.139 36.396 -38.401 -2.580 0.330  -2.238 O38 1VW 35 
1VW H1  H1  H 0 1 N N N -19.308 38.947 -36.639 4.931  2.285  -0.331 H1  1VW 36 
1VW H2  H2  H 0 1 N N N -20.710 39.065 -37.755 3.273  2.813  0.047  H2  1VW 37 
1VW H3  H3  H 0 1 N N N -21.127 36.643 -37.472 2.451  1.704  -2.014 H3  1VW 38 
1VW H4  H4  H 0 1 N N N -19.475 36.966 -38.099 3.704  2.910  -2.394 H4  1VW 39 
1VW H5  H5  H 0 1 N N N -19.342 35.313 -36.309 4.090  0.803  -3.641 H5  1VW 40 
1VW H6  H6  H 0 1 N N N -18.622 36.856 -35.738 5.408  1.112  -2.485 H6  1VW 41 
1VW H7  H7  H 0 1 N N N -21.502 35.958 -35.259 3.019  -0.729 -2.011 H7  1VW 42 
1VW H8  H8  H 0 1 N N N -20.168 35.859 -34.060 4.677  -1.256 -2.389 H8  1VW 43 
1VW H9  H9  H 0 1 N N N -19.857 38.252 -34.148 5.499  -0.148 -0.329 H9  1VW 44 
1VW H10 H10 H 0 1 N N N -21.124 39.786 -35.379 3.859  0.754  1.298  H10 1VW 45 
1VW H11 H11 H 0 1 N N N -22.420 39.926 -33.439 2.502  -2.464 -0.748 H11 1VW 46 
1VW H12 H12 H 0 1 N N N -21.623 40.910 -36.712 1.276  1.949  2.728  H12 1VW 47 
1VW H13 H13 H 0 1 N N N -22.807 41.263 -38.016 2.676  2.282  1.674  H13 1VW 48 
1VW H14 H14 H 0 1 N N N -23.222 41.585 -35.010 0.980  4.188  1.898  H14 1VW 49 
1VW H15 H15 H 0 1 N N N -23.086 42.893 -36.234 1.377  3.695  0.237  H15 1VW 50 
1VW H16 H16 H 0 1 N N N -27.253 39.727 -37.553 -2.802 0.657  0.332  H16 1VW 51 
1VW H17 H17 H 0 1 N N N -28.672 41.631 -36.942 -4.313 2.591  0.189  H17 1VW 52 
1VW H18 H18 H 0 1 N N N -27.668 43.632 -35.927 -3.424 4.868  0.511  H18 1VW 53 
1VW H19 H19 H 0 1 N N N -25.250 43.715 -35.527 -1.032 5.197  0.960  H19 1VW 54 
1VW H20 H20 H 0 1 N N N -25.057 38.566 -36.817 -0.427 0.074  1.746  H20 1VW 55 
1VW H21 H21 H 0 1 N N N -24.324 40.236 -39.249 -0.262 0.253  -1.296 H21 1VW 56 
1VW H22 H22 H 0 1 N N N -25.720 39.118 -39.076 0.195  -1.166 -0.325 H22 1VW 57 
1VW H23 H23 H 0 1 N N N -20.316 37.296 -41.107 -4.668 -3.016 1.765  H23 1VW 58 
1VW H24 H24 H 0 1 N N N -19.906 34.853 -41.166 -6.915 -3.001 0.751  H24 1VW 59 
1VW H25 H25 H 0 1 N N N -21.508 33.292 -40.181 -7.339 -1.732 -1.308 H25 1VW 60 
1VW H26 H26 H 0 1 N N N -23.580 34.116 -39.101 -5.523 -0.458 -2.383 H26 1VW 61 
# 
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 
1VW C33 C32 DOUB Y N 1  
1VW C33 C34 SING Y N 2  
1VW C32 C31 SING Y N 3  
1VW O30 C29 DOUB N N 4  
1VW C34 C35 DOUB Y N 5  
1VW C31 C29 SING N N 6  
1VW C31 C36 DOUB Y N 7  
1VW C29 N28 SING N N 8  
1VW C35 C36 SING Y N 9  
1VW C36 C37 SING N N 10 
1VW N28 C37 SING N N 11 
1VW N28 C27 SING N N 12 
1VW C37 O38 DOUB N N 13 
1VW C27 C25 SING N N 14 
1VW C25 C20 SING N N 15 
1VW C25 N16 SING N N 16 
1VW C6  C5  SING N N 17 
1VW C6  C7  SING N N 18 
1VW C21 C20 DOUB Y N 19 
1VW C21 C22 SING Y N 20 
1VW C17 N16 SING N N 21 
1VW C17 C18 SING N N 22 
1VW C20 C19 SING Y N 23 
1VW C5  C3  SING N N 24 
1VW N16 C2  SING N N 25 
1VW C22 C23 DOUB Y N 26 
1VW C19 C18 SING N N 27 
1VW C19 C24 DOUB Y N 28 
1VW C23 C24 SING Y N 29 
1VW C2  O1  DOUB N N 30 
1VW C2  C3  SING N N 31 
1VW C7  C8  SING N N 32 
1VW C3  C9  SING N N 33 
1VW C8  C9  SING N N 34 
1VW C9  C11 SING N N 35 
1VW C11 N12 SING Y N 36 
1VW C11 N15 DOUB Y N 37 
1VW N12 N13 SING Y N 38 
1VW N15 N14 SING Y N 39 
1VW N13 N14 DOUB Y N 40 
1VW C5  H1  SING N N 41 
1VW C5  H2  SING N N 42 
1VW C6  H3  SING N N 43 
1VW C6  H4  SING N N 44 
1VW C7  H5  SING N N 45 
1VW C7  H6  SING N N 46 
1VW C8  H7  SING N N 47 
1VW C8  H8  SING N N 48 
1VW C9  H9  SING N N 49 
1VW C3  H10 SING N N 50 
1VW N12 H11 SING N N 51 
1VW C17 H12 SING N N 52 
1VW C17 H13 SING N N 53 
1VW C18 H14 SING N N 54 
1VW C18 H15 SING N N 55 
1VW C21 H16 SING N N 56 
1VW C22 H17 SING N N 57 
1VW C23 H18 SING N N 58 
1VW C24 H19 SING N N 59 
1VW C25 H20 SING N N 60 
1VW C27 H21 SING N N 61 
1VW C27 H22 SING N N 62 
1VW C32 H23 SING N N 63 
1VW C33 H24 SING N N 64 
1VW C34 H25 SING N N 65 
1VW C35 H26 SING N N 66 
# 
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 
1VW SMILES           ACDLabs              12.01 "O=C2c1ccccc1C(=O)N2CC6c3ccccc3CCN6C(=O)C5CCCCC5c4nnnn4" 
1VW InChI            InChI                1.03  
"InChI=1S/C26H26N6O3/c33-24(19-10-4-3-9-18(19)23-27-29-30-28-23)31-14-13-16-7-1-2-8-17(16)22(31)15-32-25(34)20-11-5-6-12-21(20)26(32)35/h1-2,5-8,11-12,18-19,22H,3-4,9-10,13-15H2,(H,27,28,29,30)/t18-,19+,22+/m0/s1" 
1VW InChIKey         InChI                1.03  ADUCXORFAZLUAN-NNMXDRDESA-N 
1VW SMILES_CANONICAL CACTVS               3.385 "O=C([C@@H]1CCCC[C@@H]1c2[nH]nnn2)N3CCc4ccccc4[C@H]3CN5C(=O)c6ccccc6C5=O" 
1VW SMILES           CACTVS               3.385 "O=C([CH]1CCCC[CH]1c2[nH]nnn2)N3CCc4ccccc4[CH]3CN5C(=O)c6ccccc6C5=O" 
1VW SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)CCN([C@@H]2CN3C(=O)c4ccccc4C3=O)C(=O)[C@@H]5CCCC[C@@H]5c6[nH]nnn6" 
1VW SMILES           "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)CCN(C2CN3C(=O)c4ccccc4C3=O)C(=O)C5CCCCC5c6[nH]nnn6" 
# 
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 
1VW "SYSTEMATIC NAME" ACDLabs              12.01 "2-{[(1S)-2-{[(1R,2S)-2-(1H-tetrazol-5-yl)cyclohexyl]carbonyl}-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}-1H-isoindole-1,3(2H)-dione" 
1VW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-[[(1S)-2-[(1R,2S)-2-(1H-1,2,3,4-tetrazol-5-yl)cyclohexyl]carbonyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione"      
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
1VW "Create component" 2013-06-24 RCSB 
1VW "Initial release"  2014-02-19 RCSB 
# 
