data_SL1
# 
_chem_comp.id                                    SL1 
_chem_comp.name                                  N-((1S)-4-{[AMINO(IMINO)METHYL]AMINO}-1-FORMYLBUTYL)-2-{(3R)-3-[(BENZYLSULFONYL)AMINO]-2-OXO-5-PHENYL-2,3-DIHYDRO-1H-1,4-BENZODIAZEPIN-1-YL}ACETAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C30 H33 N7 O5 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-06-15 
_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                        603.692 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     SL1 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye/OEToolkits V1.4.2" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_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 
SL1 N1   N1   N 0 1 N N N 25.297 17.084 56.241 5.759  -3.592 -4.671  N1   SL1 1  
SL1 C1   C1   C 0 1 N N R 25.740 18.328 55.594 4.868  -3.153 -5.766  C1   SL1 2  
SL1 C2   C2   C 0 1 N N N 24.688 19.346 55.726 3.768  -4.190 -5.917  C2   SL1 3  
SL1 O1   O1   O 0 1 N N N 23.604 18.976 56.172 3.862  -5.296 -5.377  O1   SL1 4  
SL1 N2   N2   N 0 1 N N N 24.868 20.618 55.364 2.647  -3.780 -6.655  N2   SL1 5  
SL1 C3   C3   C 0 1 N N N 23.765 21.546 55.433 1.458  -4.634 -6.627  C3   SL1 6  
SL1 C4   C4   C 0 1 N N N 22.758 21.302 54.398 0.595  -4.262 -5.449  C4   SL1 7  
SL1 O3   O3   O 0 1 N N N 23.174 20.755 53.350 1.043  -3.806 -4.400  O3   SL1 8  
SL1 N3   N3   N 0 1 N N N 21.484 21.648 54.587 -0.747 -4.504 -5.708  N3   SL1 9  
SL1 C5   C5   C 0 1 N N S 20.597 21.553 53.470 -1.799 -4.242 -4.753  C5   SL1 10 
SL1 C6   C6   C 0 1 N N N 20.156 22.821 52.934 -2.843 -5.326 -4.906  C6   SL1 11 
SL1 O2   O2   O 0 1 N N N 20.939 23.777 52.840 -3.805 -5.449 -4.152  O2   SL1 12 
SL1 C7   C7   C 0 1 Y N N 26.087 21.054 54.898 2.570  -2.545 -7.386  C7   SL1 13 
SL1 C9   C9   C 0 1 Y N N 26.844 20.318 53.905 3.689  -1.938 -7.993  C9   SL1 14 
SL1 C8   C8   C 0 1 N N N 26.438 19.075 53.357 5.031  -2.591 -8.037  C8   SL1 15 
SL1 N4   N4   N 0 1 N N N 25.978 18.171 54.197 5.596  -3.146 -7.018  N4   SL1 16 
SL1 C10  C10  C 0 1 Y N N 26.520 18.807 51.965 5.760  -2.591 -9.307  C10  SL1 17 
SL1 C11  C11  C 0 1 Y N N 26.153 19.767 50.959 5.053  -2.597 -10.504 C11  SL1 18 
SL1 C12  C12  C 0 1 Y N N 26.289 19.525 49.570 5.746  -2.597 -11.714 C12  SL1 19 
SL1 C13  C13  C 0 1 Y N N 26.762 18.250 49.127 7.141  -2.591 -11.719 C13  SL1 20 
SL1 C14  C14  C 0 1 Y N N 27.139 17.252 50.076 7.843  -2.585 -10.513 C14  SL1 21 
SL1 C15  C15  C 0 1 Y N N 26.987 17.547 51.457 7.149  -2.585 -9.303  C15  SL1 22 
SL1 C16  C16  C 0 1 Y N N 28.074 20.898 53.469 3.563  -0.698 -8.645  C16  SL1 23 
SL1 C17  C17  C 0 1 Y N N 28.557 22.139 53.961 2.324  -0.073 -8.743  C17  SL1 24 
SL1 C18  C18  C 0 1 Y N N 27.839 22.807 54.983 1.203  -0.680 -8.195  C18  SL1 25 
SL1 C19  C19  C 0 1 Y N N 26.600 22.280 55.426 1.324  -1.902 -7.528  C19  SL1 26 
SL1 C20  C20  C 0 1 N N N 19.274 20.747 53.708 -2.367 -2.827 -4.876  C20  SL1 27 
SL1 C21  C21  C 0 1 N N N 19.687 19.304 54.110 -3.000 -2.523 -6.243  C21  SL1 28 
SL1 C22  C22  C 0 1 N N N 18.502 18.407 54.537 -3.522 -1.091 -6.340  C22  SL1 29 
SL1 N5   N5   N 0 1 N N N 18.948 17.025 54.491 -4.066 -0.832 -7.652  N5   SL1 30 
SL1 C23  C23  C 0 1 N N N 18.121 16.009 54.833 -4.578 0.362  -8.117  C23  SL1 31 
SL1 N6   N6   N 0 1 N N N 16.823 16.224 55.181 -4.574 1.423  -7.248  N6   SL1 32 
SL1 N7   N7   N 0 1 N N N 18.515 14.728 54.856 -5.046 0.470  -9.333  N7   SL1 33 
SL1 S    S    S 0 1 N N N 26.514 16.384 57.165 6.582  -2.416 -3.750  S    SL1 34 
SL1 O4   O4   O 0 1 N N N 27.830 16.799 56.497 7.615  -3.047 -2.953  O4   SL1 35 
SL1 O5   O5   O 0 1 N N N 26.328 14.900 57.082 5.597  -1.546 -3.136  O5   SL1 36 
SL1 C24  C24  C 0 1 N N N 26.683 16.786 58.866 7.378  -1.487 -5.041  C24  SL1 37 
SL1 C25  C25  C 0 1 Y N N 26.788 18.265 58.801 8.163  -0.388 -4.394  C25  SL1 38 
SL1 C26  C26  C 0 1 Y N N 27.964 18.969 58.396 9.487  -0.608 -4.026  C26  SL1 39 
SL1 C27  C27  C 0 1 Y N N 28.042 20.397 58.376 10.217 0.416  -3.424  C27  SL1 40 
SL1 C28  C28  C 0 1 Y N N 26.899 21.128 58.792 9.621  1.656  -3.193  C28  SL1 41 
SL1 C29  C29  C 0 1 Y N N 25.681 20.462 59.118 8.294  1.871  -3.564  C29  SL1 42 
SL1 C30  C30  C 0 1 Y N N 25.661 19.043 59.155 7.563  0.847  -4.166  C30  SL1 43 
SL1 H1   H1   H 0 1 N N N 24.361 16.692 56.141 6.260  -4.465 -4.871  H1   SL1 44 
SL1 HA   HA   H 0 1 N N N 26.671 18.691 56.089 4.471  -2.173 -5.480  HA   SL1 45 
SL1 H3C1 1H3C H 0 0 N N N 24.126 22.600 55.400 1.768  -5.680 -6.540  H3C1 SL1 46 
SL1 H3C2 2H3C H 0 0 N N N 23.304 21.545 56.448 0.897  -4.499 -7.556  H3C2 SL1 47 
SL1 H3   H3   H 0 1 N N N 21.154 21.969 55.497 -1.002 -4.884 -6.615  H3   SL1 48 
SL1 H5   H5   H 0 1 N N N 21.153 21.032 52.656 -1.345 -4.377 -3.764  H5   SL1 49 
SL1 H6   H6   H 0 1 N N N 19.147 23.078 52.570 -2.759 -5.971 -5.798  H6   SL1 50 
SL1 H11  H11  H 0 1 N N N 25.746 20.739 51.285 3.966  -2.602 -10.512 H11  SL1 51 
SL1 H12  H12  H 0 1 N N N 26.033 20.310 48.839 5.200  -2.602 -12.653 H12  SL1 52 
SL1 H13  H13  H 0 1 N N N 26.836 18.037 48.047 7.681  -2.591 -12.661 H13  SL1 53 
SL1 H14  H14  H 0 1 N N N 27.538 16.278 49.745 8.929  -2.581 -10.516 H14  SL1 54 
SL1 H15  H15  H 0 1 N N N 27.244 16.759 52.185 7.706  -2.581 -8.369  H15  SL1 55 
SL1 H16  H16  H 0 1 N N N 28.675 20.358 52.717 4.425  -0.210 -9.095  H16  SL1 56 
SL1 H17  H17  H 0 1 N N N 29.482 22.579 53.551 2.234  0.881  -9.253  H17  SL1 57 
SL1 H18  H18  H 0 1 N N N 28.241 23.731 55.431 0.232  -0.201 -8.273  H18  SL1 58 
SL1 H19  H19  H 0 1 N N N 26.022 22.825 56.191 0.420  -2.319 -7.091  H19  SL1 59 
SL1 H201 1H20 H 0 0 N N N 18.580 20.777 52.836 -3.121 -2.684 -4.091  H201 SL1 60 
SL1 H202 2H20 H 0 0 N N N 18.594 21.230 54.448 -1.568 -2.100 -4.684  H202 SL1 61 
SL1 H211 1H21 H 0 0 N N N 20.467 19.327 54.906 -3.819 -3.225 -6.441  H211 SL1 62 
SL1 H212 2H21 H 0 0 N N N 20.269 18.821 53.291 -2.253 -2.669 -7.032  H212 SL1 63 
SL1 H221 1H22 H 0 0 N N N 17.585 18.585 53.929 -4.287 -0.904 -5.580  H221 SL1 64 
SL1 H222 2H22 H 0 0 N N N 18.080 18.692 55.529 -2.699 -0.391 -6.158  H222 SL1 65 
SL1 HB   HB   H 0 1 N N N 19.902 16.816 54.196 -4.067 -1.621 -8.293  HB   SL1 66 
SL1 H6N1 1H6N H 0 0 N N N 16.200 15.459 55.439 -4.213 1.349  -6.304  H6N1 SL1 67 
SL1 H6N2 2H6N H 0 0 N N N 16.523 17.199 55.164 -4.937 2.329  -7.527  H6N2 SL1 68 
SL1 H7   H7   H 0 1 N N N 17.821 13.981 54.839 -4.951 -0.438 -9.801  H7   SL1 69 
SL1 H241 1H24 H 0 0 N N N 27.515 16.270 59.399 8.018  -2.170 -5.607  H241 SL1 70 
SL1 H242 2H24 H 0 0 N N N 25.881 16.392 59.533 6.604  -1.100 -5.709  H242 SL1 71 
SL1 H26  H26  H 0 1 N N N 28.848 18.387 58.086 9.960  -1.570 -4.202  H26  SL1 72 
SL1 H27  H27  H 0 1 N N N 28.960 20.913 58.048 11.251 0.249  -3.135  H27  SL1 73 
SL1 H28  H28  H 0 1 N N N 26.954 22.227 58.864 10.190 2.453  -2.724  H28  SL1 74 
SL1 H29  H29  H 0 1 N N N 24.768 21.041 59.338 7.830  2.837  -3.384  H29  SL1 75 
SL1 H30  H30  H 0 1 N N N 24.736 18.531 59.470 6.530  1.024  -4.452  H30  SL1 76 
# 
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 
SL1 N1  C1   SING N N 1  
SL1 N1  S    SING N N 2  
SL1 N1  H1   SING N N 3  
SL1 C1  C2   SING N N 4  
SL1 C1  N4   SING N N 5  
SL1 C1  HA   SING N N 6  
SL1 C2  O1   DOUB N N 7  
SL1 C2  N2   SING N N 8  
SL1 N2  C3   SING N N 9  
SL1 N2  C7   SING N N 10 
SL1 C3  C4   SING N N 11 
SL1 C3  H3C1 SING N N 12 
SL1 C3  H3C2 SING N N 13 
SL1 C4  O3   DOUB N N 14 
SL1 C4  N3   SING N N 15 
SL1 N3  C5   SING N N 16 
SL1 N3  H3   SING N N 17 
SL1 C5  C6   SING N N 18 
SL1 C5  C20  SING N N 19 
SL1 C5  H5   SING N N 20 
SL1 C6  O2   DOUB N N 21 
SL1 C6  H6   SING N N 22 
SL1 C7  C9   DOUB Y N 23 
SL1 C7  C19  SING Y N 24 
SL1 C9  C8   SING N N 25 
SL1 C9  C16  SING Y N 26 
SL1 C8  N4   DOUB N N 27 
SL1 C8  C10  SING N N 28 
SL1 C10 C11  DOUB Y N 29 
SL1 C10 C15  SING Y N 30 
SL1 C11 C12  SING Y N 31 
SL1 C11 H11  SING N N 32 
SL1 C12 C13  DOUB Y N 33 
SL1 C12 H12  SING N N 34 
SL1 C13 C14  SING Y N 35 
SL1 C13 H13  SING N N 36 
SL1 C14 C15  DOUB Y N 37 
SL1 C14 H14  SING N N 38 
SL1 C15 H15  SING N N 39 
SL1 C16 C17  DOUB Y N 40 
SL1 C16 H16  SING N N 41 
SL1 C17 C18  SING Y N 42 
SL1 C17 H17  SING N N 43 
SL1 C18 C19  DOUB Y N 44 
SL1 C18 H18  SING N N 45 
SL1 C19 H19  SING N N 46 
SL1 C20 C21  SING N N 47 
SL1 C20 H201 SING N N 48 
SL1 C20 H202 SING N N 49 
SL1 C21 C22  SING N N 50 
SL1 C21 H211 SING N N 51 
SL1 C21 H212 SING N N 52 
SL1 C22 N5   SING N N 53 
SL1 C22 H221 SING N N 54 
SL1 C22 H222 SING N N 55 
SL1 N5  C23  SING N N 56 
SL1 N5  HB   SING N N 57 
SL1 C23 N6   SING N N 58 
SL1 C23 N7   DOUB N N 59 
SL1 N6  H6N1 SING N N 60 
SL1 N6  H6N2 SING N N 61 
SL1 N7  H7   SING N N 62 
SL1 S   O4   DOUB N N 63 
SL1 S   O5   DOUB N N 64 
SL1 S   C24  SING N N 65 
SL1 C24 C25  SING N N 66 
SL1 C24 H241 SING N N 67 
SL1 C24 H242 SING N N 68 
SL1 C25 C26  DOUB Y N 69 
SL1 C25 C30  SING Y N 70 
SL1 C26 C27  SING Y N 71 
SL1 C26 H26  SING N N 72 
SL1 C27 C28  DOUB Y N 73 
SL1 C27 H27  SING N N 74 
SL1 C28 C29  SING Y N 75 
SL1 C28 H28  SING N N 76 
SL1 C29 C30  DOUB Y N 77 
SL1 C29 H29  SING N N 78 
SL1 C30 H30  SING N N 79 
# 
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 
SL1 SMILES           ACDLabs              10.04 O=CC(NC(=O)CN1C(=O)C(N=C(c2ccccc12)c3ccccc3)NS(=O)(=O)Cc4ccccc4)CCCNC(=[N@H])N 
SL1 InChI            InChI                1.02b 
;InChI=1/C30H33N7O5S/c31-30(32)33-17-9-14-23(19-38)34-26(39)18-37-25-16-8-7-15-24(25)27(22-12-5-2-6-13-22)35-28(29(37)40)36-43(41,42)20-21-10-3-1-4-11-21/h1-8,10-13,15-16,19,23,28,36H,9,14,17-18,20H2,(H,34,39)(H4,31,32,33)/t23-,28+/m0/s1/f/h31,33-34H,32H2/b31-30+
;
SL1 InChIKey         InChI                1.02b JVZSQVNCJHGRDE-BRTBKXBEDV 
SL1 SMILES_CANONICAL CACTVS               3.341 NC(=N)NCCC[C@H](NC(=O)CN1C(=O)[C@@H](N[S](=O)(=O)Cc2ccccc2)N=C(c3ccccc3)c4ccccc14)C=O 
SL1 SMILES           CACTVS               3.341 NC(=N)NCCC[CH](NC(=O)CN1C(=O)[CH](N[S](=O)(=O)Cc2ccccc2)N=C(c3ccccc3)c4ccccc14)C=O 
SL1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)CS(=O)(=O)N[C@@H]2C(=O)N(c3ccccc3C(=N2)c4ccccc4)CC(=O)N[C@@H](CCCNC(=N)N)C=O 
SL1 SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)CS(=O)(=O)NC2C(=O)N(c3ccccc3C(=N2)c4ccccc4)CC(=O)NC(CCCNC(=N)N)C=O 
# 
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 
SL1 "SYSTEMATIC NAME" ACDLabs              10.04 2-{(3R)-3-[(benzylsulfonyl)amino]-2-oxo-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-1-yl}-N-[(1S)-4-carbamimidamido-1-formylbutyl]acetamide 
SL1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-[(2S)-5-carbamimidamido-1-oxo-pentan-2-yl]-2-[(3R)-2-oxo-5-phenyl-3-(phenylmethylsulfonylamino)-3H-1,4-benzodiazepin-1-yl]ethanamide    
# 
