data_BI6
# 
_chem_comp.id                                    BI6 
_chem_comp.name                                  (3S,6S,7Z,10AS)-N-(DIPHENYLMETHYL)-6-{[(2S)-2-(METHYLIDENEAMINO)BUTANOYL]AMINO}-5-OXO-1,2,3,5,6,9,10,10A-OCTAHYDROPYRROLO[1,2-A]AZOCINE-3-CARBOXAMIDE 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             ? 
_chem_comp.formula                               "C29 H34 N4 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-08-21 
_chem_comp.pdbx_modified_date                    2008-10-31 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        486.605 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     BI6 
_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        2JK7 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
BI6 C49  C49  C 0 1 N N N 110.817 98.784  61.803 110.817 98.784  61.803 C49  BI6 1  
BI6 C9   C9   C 0 1 N N N 109.717 98.193  62.813 109.717 98.193  62.813 C9   BI6 2  
BI6 C10  C10  C 0 1 N N S 108.409 97.361  62.307 108.409 97.361  62.307 C10  BI6 3  
BI6 N3   N3   N 0 1 N N N 108.143 97.074  60.793 108.143 97.074  60.793 N3   BI6 4  
BI6 C6   C6   C 0 1 N N N 109.001 96.384  59.879 109.001 96.384  59.879 C6   BI6 5  
BI6 C5   C5   C 0 1 N N S 110.418 95.754  60.172 110.418 95.754  60.172 C5   BI6 6  
BI6 N2   N2   N 0 1 N N N 111.013 94.831  59.255 111.013 94.831  59.255 N2   BI6 7  
BI6 C4   C4   C 0 1 N N N 111.648 93.760  59.856 111.648 93.760  59.856 C4   BI6 8  
BI6 C1   C1   C 0 1 N N S 112.287 92.724  58.986 112.287 92.724  58.986 C1   BI6 9  
BI6 C2   C2   C 0 1 N N N 111.438 91.406  59.043 111.438 91.406  59.043 C2   BI6 10 
BI6 C3   C3   C 0 1 N N N 109.996 91.573  58.490 109.996 91.573  58.490 C3   BI6 11 
BI6 N1   N1   N 0 1 N N N 113.660 92.547  59.490 113.660 92.547  59.490 N1   BI6 12 
BI6 O1   O1   O 0 1 N N N 111.719 93.593  61.106 111.719 93.593  61.106 O1   BI6 13 
BI6 C7   C7   C 0 1 N N N 111.401 96.741  60.529 111.401 96.741  60.529 C7   BI6 14 
BI6 C8   C8   C 0 1 N N N 111.314 97.974  60.681 111.314 97.974  60.681 C8   BI6 15 
BI6 O2   O2   O 0 1 N N N 108.639 96.232  58.668 108.639 96.232  58.668 O2   BI6 16 
BI6 C13  C13  C 0 1 N N S 106.859 97.586  60.232 106.859 97.586  60.232 C13  BI6 17 
BI6 C14  C14  C 0 1 N N N 107.008 98.957  59.545 107.008 98.957  59.545 C14  BI6 18 
BI6 O3   O3   O 0 1 N N N 108.129 99.461  59.512 108.129 99.461  59.512 O3   BI6 19 
BI6 N4   N4   N 0 1 N N N 106.258 98.577  58.402 106.258 98.577  58.402 N4   BI6 20 
BI6 C15  C15  C 0 1 N N N 106.063 99.679  57.387 106.063 99.679  57.387 C15  BI6 21 
BI6 C17  C17  C 0 1 Y N N 105.296 100.995 57.933 105.296 100.995 57.933 C17  BI6 22 
BI6 C18  C18  C 0 1 Y N N 105.546 102.318 57.289 105.546 102.318 57.289 C18  BI6 23 
BI6 C26  C26  C 0 1 N N N 114.839 93.299  59.398 114.839 93.299  59.398 C26  BI6 24 
BI6 C19  C19  C 0 1 Y N N 104.857 103.501 57.774 104.857 103.501 57.774 C19  BI6 25 
BI6 C20  C20  C 0 1 Y N N 103.927 103.423 58.876 103.927 103.423 58.876 C20  BI6 26 
BI6 C21  C21  C 0 1 Y N N 103.666 102.142 59.519 103.666 102.142 59.519 C21  BI6 27 
BI6 C22  C22  C 0 1 Y N N 104.342 100.935 59.053 104.342 100.935 59.053 C22  BI6 28 
BI6 C16  C16  C 0 1 Y N N 105.257 99.102  56.184 105.257 99.102  56.184 C16  BI6 29 
BI6 C23  C23  C 0 1 Y N N 103.993 99.627  55.633 103.993 99.627  55.633 C23  BI6 30 
BI6 C24  C24  C 0 1 Y N N 103.364 99.005  54.521 103.364 99.005  54.521 C24  BI6 31 
BI6 C25  C25  C 0 1 Y N N 103.970 97.852  53.924 103.970 97.852  53.924 C25  BI6 32 
BI6 C27  C27  C 0 1 Y N N 105.833 97.945  55.564 105.833 97.945  55.564 C27  BI6 33 
BI6 C28  C28  C 0 1 Y N N 105.210 97.316  54.445 105.210 97.316  54.445 C28  BI6 34 
BI6 C12  C12  C 0 1 N N N 106.087 97.236  61.433 106.087 97.236  61.433 C12  BI6 35 
BI6 C11  C11  C 0 1 N N N 107.065 97.903  62.565 107.065 97.903  62.565 C11  BI6 36 
BI6 H491 H491 H 0 0 N N N 110.363 99.678  61.352 110.363 99.678  61.352 H491 BI6 37 
BI6 H492 H492 H 0 0 N N N 111.705 98.908  62.440 111.705 98.908  62.440 H492 BI6 38 
BI6 H91C H91C H 0 0 N N N 110.267 97.499  63.465 110.267 97.499  63.465 H91C BI6 39 
BI6 H92C H92C H 0 0 N N N 109.264 99.108  63.222 109.264 99.108  63.222 H92C BI6 40 
BI6 H8   H8   H 0 1 N N N 111.666 98.551  59.839 111.666 98.551  59.839 H8   BI6 41 
BI6 H10  H10  H 0 1 N N N 108.756 96.504  62.902 108.756 96.504  62.903 H10  BI6 42 
BI6 H111 H111 H 0 0 N N N 106.726 97.636  63.577 106.726 97.636  63.577 H111 BI6 43 
BI6 H112 H112 H 0 0 N N N 107.056 99.001  62.507 107.056 99.001  62.507 H112 BI6 44 
BI6 H13  H13  H 0 1 N N N 106.340 97.216  59.335 106.340 97.216  59.335 H13  BI6 45 
BI6 H5   H5   H 0 1 N N N 110.124 95.112  61.015 110.124 95.112  61.015 H5   BI6 46 
BI6 H2   H2   H 0 1 N N N 110.973 94.950  58.263 110.973 94.950  58.263 H2   BI6 47 
BI6 H7   H7   H 0 1 N N N 112.391 96.342  60.695 112.391 96.342  60.695 H7   BI6 48 
BI6 H1   H1   H 0 1 N N N 112.327 93.019  57.927 112.327 93.019  57.927 H1   BI6 49 
BI6 H21C H21C H 0 0 N N N 111.950 90.642  58.439 111.950 90.642  58.439 H21C BI6 50 
BI6 H22C H22C H 0 0 N N N 111.350 91.121  60.102 111.350 91.121  60.102 H22C BI6 51 
BI6 H31C H31C H 0 0 N N N 109.284 91.612  59.327 109.284 91.613  59.327 H31C BI6 52 
BI6 H32C H32C H 0 0 N N N 109.932 92.505  57.910 109.932 92.505  57.910 H32C BI6 53 
BI6 H33C H33C H 0 0 N N N 109.751 90.719  57.841 109.751 90.719  57.841 H33C BI6 54 
BI6 H261 H261 H 0 0 N N N 115.654 92.816  59.917 115.654 92.816  59.917 H261 BI6 55 
BI6 H262 H262 H 0 0 N N N 114.922 94.241  58.876 114.922 94.241  58.876 H262 BI6 56 
BI6 H121 H121 H 0 0 N N N 105.072 97.660  61.434 105.072 97.660  61.434 H121 BI6 57 
BI6 H122 H122 H 0 0 N N N 105.879 96.164  61.563 105.879 96.164  61.563 H122 BI6 58 
BI6 H4   H4   H 0 1 N N N 105.889 97.656  58.278 105.889 97.656  58.278 H4   BI6 59 
BI6 H15  H15  H 0 1 N N N 107.073 100.014 57.109 107.073 100.014 57.109 H15  BI6 60 
BI6 H18  H18  H 0 1 N N N 106.238 102.396 56.464 106.238 102.396 56.464 H18  BI6 61 
BI6 H22  H22  H 0 1 N N N 104.141 99.989  59.534 104.141 99.989  59.534 H22  BI6 62 
BI6 H19  H19  H 0 1 N N N 105.043 104.455 57.303 105.043 104.455 57.303 H19  BI6 63 
BI6 H20  H20  H 0 1 N N N 103.425 104.314 59.223 103.425 104.314 59.223 H20  BI6 64 
BI6 H21  H21  H 0 1 N N N 102.970 102.085 60.343 102.970 102.085 60.343 H21  BI6 65 
BI6 H23  H23  H 0 1 N N N 103.539 100.498 56.082 103.539 100.498 56.082 H23  BI6 66 
BI6 H27  H27  H 0 1 N N N 106.757 97.541  55.952 106.757 97.541  55.951 H27  BI6 67 
BI6 H24  H24  H 0 1 N N N 102.437 99.398  54.129 102.437 99.398  54.129 H24  BI6 68 
BI6 H25  H25  H 0 1 N N N 103.497 97.378  53.077 103.497 97.378  53.077 H25  BI6 69 
BI6 H28  H28  H 0 1 N N N 105.660 96.446  53.990 105.660 96.446  53.990 H28  BI6 70 
# 
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 
BI6 C49 C9   SING N N 1  
BI6 C49 C8   SING N N 2  
BI6 C9  C10  SING N N 3  
BI6 C10 N3   SING N N 4  
BI6 C10 C11  SING N N 5  
BI6 N3  C6   SING N N 6  
BI6 N3  C13  SING N N 7  
BI6 C6  C5   SING N N 8  
BI6 C6  O2   DOUB N N 9  
BI6 C5  N2   SING N N 10 
BI6 C5  C7   SING N N 11 
BI6 N2  C4   SING N N 12 
BI6 C4  C1   SING N N 13 
BI6 C4  O1   DOUB N N 14 
BI6 C1  C2   SING N N 15 
BI6 C1  N1   SING N N 16 
BI6 C2  C3   SING N N 17 
BI6 N1  C26  DOUB N N 18 
BI6 C7  C8   DOUB N N 19 
BI6 C13 C14  SING N N 20 
BI6 C13 C12  SING N N 21 
BI6 C14 O3   DOUB N N 22 
BI6 C14 N4   SING N N 23 
BI6 N4  C15  SING N N 24 
BI6 C15 C17  SING N N 25 
BI6 C15 C16  SING N N 26 
BI6 C17 C18  SING N N 27 
BI6 C17 C22  DOUB N N 28 
BI6 C18 C19  DOUB N N 29 
BI6 C19 C20  SING N N 30 
BI6 C20 C21  DOUB N N 31 
BI6 C21 C22  SING N Z 32 
BI6 C16 C23  SING N N 33 
BI6 C16 C27  DOUB N N 34 
BI6 C23 C24  DOUB N N 35 
BI6 C24 C25  SING N N 36 
BI6 C25 C28  DOUB N N 37 
BI6 C27 C28  SING N N 38 
BI6 C12 C11  SING N N 39 
BI6 C49 H491 SING N N 40 
BI6 C49 H492 SING N N 41 
BI6 C9  H91C SING N N 42 
BI6 C9  H92C SING N N 43 
BI6 C8  H8   SING N N 44 
BI6 C10 H10  SING Y N 45 
BI6 C11 H111 SING Y N 46 
BI6 C11 H112 SING Y N 47 
BI6 C13 H13  SING N N 48 
BI6 C5  H5   SING N N 49 
BI6 N2  H2   SING N N 50 
BI6 C7  H7   SING Y N 51 
BI6 C1  H1   SING N N 52 
BI6 C2  H21C SING Y N 53 
BI6 C2  H22C SING N N 54 
BI6 C3  H31C SING Y N 55 
BI6 C3  H32C SING N N 56 
BI6 C3  H33C SING N N 57 
BI6 C26 H261 SING Y N 58 
BI6 C26 H262 SING Y N 59 
BI6 C12 H121 SING Y N 60 
BI6 C12 H122 SING N N 61 
BI6 N4  H4   SING Y N 62 
BI6 C15 H15  SING N N 63 
BI6 C18 H18  SING Y N 64 
BI6 C22 H22  SING N N 65 
BI6 C19 H19  SING Y N 66 
BI6 C20 H20  SING N N 67 
BI6 C21 H21  SING N N 68 
BI6 C23 H23  SING N N 69 
BI6 C27 H27  SING N N 70 
BI6 C24 H24  SING N N 71 
BI6 C25 H25  SING N N 72 
BI6 C28 H28  SING N N 73 
# 
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 
BI6 SMILES           ACDLabs              10.04 O=C(NC1C=CCCC4N(C1=O)C(C(=O)NC(c2ccccc2)c3ccccc3)CC4)C(/N=C)CC 
BI6 InChI            InChI                1.02b 
InChI=1/C29H34N4O3/c1-3-23(30-2)27(34)31-24-17-11-10-16-22-18-19-25(33(22)29(24)36)28(35)32-26(20-12-6-4-7-13-20)21-14-8-5-9-15-21/h4-9,11-15,17,22-26H,2-3,10,16,18-19H2,1H3,(H,31,34)(H,32,35)/t22-,23-,24-,25-/m0/s1/f/h31-32H 
BI6 InChIKey         InChI                1.02b DOJSRSYBMNHTER-LXQSHHKNDF 
BI6 SMILES_CANONICAL CACTVS               3.341 CC[C@H](N=C)C(=O)N[C@H]1\C=C/CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c3ccccc3)c4ccccc4 
BI6 SMILES           CACTVS               3.341 CC[CH](N=C)C(=O)N[CH]1C=CCC[CH]2CC[CH](N2C1=O)C(=O)NC(c3ccccc3)c4ccccc4 
BI6 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC[C@@H](C(=O)N[C@H]1C=CCC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c3ccccc3)c4ccccc4)N=C 
BI6 SMILES           "OpenEye OEToolkits" 1.5.0 CCC(C(=O)NC1C=CCCC2CCC(N2C1=O)C(=O)NC(c3ccccc3)c4ccccc4)N=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 
BI6 "SYSTEMATIC NAME" ACDLabs              10.04 (3S,6S,7Z,10aS)-N-(diphenylmethyl)-6-{[(2S)-2-(methylideneamino)butanoyl]amino}-5-oxo-1,2,3,5,6,9,10,10a-octahydropyrrolo[1,2-a]azocine-3-carboxamide 
BI6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (3S,6S,10aS)-N-benzhydryl-6-[[(2S)-2-(methylideneamino)butanoyl]amino]-5-oxo-2,3,6,9,10,10a-hexahydro-1H-pyrrolo[5,1-h]azocine-3-carboxamide          
# 
