data_730
# 
_chem_comp.id                                    730 
_chem_comp.name                                  (S)-3-(3-(4-(2-GUANIDINOETHYL)PIPERIDIN-1-YL)-2-(NAPHTHALENE-2-SULFONAMIDO)-3-OXOPROPYL)BENZIMIDAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 H35 N7 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-05-03 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        549.688 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     730 
_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   Y 
_chem_comp.pdbx_model_coordinates_db_code        2GV6 
_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 
730 S1   S1   S 0 1 N N N 18.500 64.116 28.811 -2.878 -0.446 1.777  S1   730 1  
730 O39  O39  O 0 1 N N N 18.295 63.414 30.057 -3.484 -0.807 3.011  O39  730 2  
730 O38  O38  O 0 1 N N N 19.753 64.844 28.636 -3.575 -0.136 0.578  O38  730 3  
730 N12  N12  N 0 1 N N N 18.332 63.085 27.616 -1.939 0.877  2.107  N12  730 4  
730 C13  C13  C 0 1 N N S 18.394 63.439 26.222 -1.123 1.478  1.048  C13  730 5  
730 C24  C24  C 0 1 N N N 17.035 63.060 25.595 0.165  1.992  1.637  C24  730 6  
730 N26  N26  N 0 1 N N N 16.411 63.708 24.512 1.249  2.150  0.853  N26  730 7  
730 C31  C31  C 0 1 N N N 15.115 63.170 24.023 1.171  1.895  -0.592 C31  730 8  
730 C30  C30  C 0 1 N N N 14.050 64.296 23.885 2.270  0.899  -0.977 C30  730 9  
730 C29  C29  C 0 1 N N N 14.553 65.666 24.404 3.624  1.433  -0.506 C29  730 10 
730 C32  C32  C 0 1 N N N 13.418 66.769 24.270 4.729  0.458  -0.919 C32  730 11 
730 C33  C33  C 0 1 N N N 13.525 67.871 23.155 6.093  1.050  -0.559 C33  730 12 
730 N34  N34  N 0 1 N N N 12.333 68.772 23.187 7.150  0.116  -0.955 N34  730 13 
730 C35  C35  C 0 1 N N N 12.124 69.815 22.364 8.468  0.435  -0.730 C35  730 14 
730 N37  N37  N 0 1 N N N 11.011 70.520 22.501 8.777  1.568  -0.165 N37  730 15 
730 N36  N36  N 0 1 N N N 12.973 70.178 21.422 9.461  -0.441 -1.102 N36  730 16 
730 C28  C28  C 0 1 N N N 15.893 66.026 23.657 3.615  1.577  1.018  C28  730 17 
730 C27  C27  C 0 1 N N N 16.992 64.891 23.818 2.532  2.580  1.426  C27  730 18 
730 O25  O25  O 0 1 N N N 16.500 62.079 26.141 0.226  2.265  2.818  O25  730 19 
730 C14  C14  C 0 1 N N N 19.548 62.809 25.356 -1.891 2.637  0.410  C14  730 20 
730 C15  C15  C 0 1 Y N N 19.404 61.325 24.974 -3.193 2.129  -0.152 C15  730 21 
730 C20  C20  C 0 1 Y N N 19.915 60.286 25.822 -3.252 1.682  -1.456 C20  730 22 
730 C19  C19  C 0 1 Y N N 19.775 58.909 25.462 -4.457 1.205  -1.973 C19  730 23 
730 C21  C21  C 0 1 N N N 20.319 57.818 26.349 -4.526 0.718  -3.370 C21  730 24 
730 N23  N23  N 0 1 N N N 20.773 58.108 27.546 -5.718 0.252  -3.879 N23  730 25 
730 N22  N22  N 0 1 N N N 20.336 56.586 25.918 -3.459 0.728  -4.116 N22  730 26 
730 C18  C18  C 0 1 Y N N 19.112 58.579 24.240 -5.598 1.195  -1.171 C18  730 27 
730 C17  C17  C 0 1 Y N N 18.603 59.594 23.392 -5.528 1.651  0.129  C17  730 28 
730 C16  C16  C 0 1 Y N N 18.747 60.956 23.751 -4.329 2.116  0.638  C16  730 29 
730 C2   C2   C 0 1 Y N N 17.140 65.222 28.510 -1.794 -1.774 1.370  C2   730 30 
730 C7   C7   C 0 1 Y N N 15.787 64.785 28.618 -1.328 -2.614 2.381  C7   730 31 
730 C6   C6   C 0 1 Y N N 14.720 65.698 28.344 -0.489 -3.649 2.101  C6   730 32 
730 C5   C5   C 0 1 Y N N 15.007 67.045 27.959 -0.086 -3.877 0.774  C5   730 33 
730 C11  C11  C 0 1 Y N N 13.958 67.968 27.678 0.778  -4.936 0.446  C11  730 34 
730 C10  C10  C 0 1 Y N N 14.266 69.307 27.293 1.148  -5.127 -0.850 C10  730 35 
730 C9   C9   C 0 1 Y N N 15.624 69.732 27.191 0.682  -4.287 -1.860 C9   730 36 
730 C8   C8   C 0 1 Y N N 16.676 68.821 27.468 -0.156 -3.252 -1.580 C8   730 37 
730 C4   C4   C 0 1 Y N N 16.381 67.479 27.852 -0.560 -3.023 -0.253 C4   730 38 
730 C3   C3   C 0 1 Y N N 17.425 66.568 28.125 -1.429 -1.968 0.074  C3   730 39 
730 HN12 HN12 H 0 0 N N N 17.419 62.697 27.740 -1.928 1.254  3.000  HN12 730 40 
730 H13  H13  H 0 1 N N N 18.624 64.515 26.207 -0.902 0.728  0.289  H13  730 41 
730 H311 1H31 H 0 0 N N N 14.749 62.420 24.739 1.316  2.828  -1.137 H311 730 42 
730 H312 2H31 H 0 0 N N N 15.277 62.721 23.032 0.195  1.475  -0.837 H312 730 43 
730 H301 1H30 H 0 0 N N N 13.793 64.402 22.821 2.285  0.775  -2.060 H301 730 44 
730 H302 2H30 H 0 0 N N N 13.181 64.008 24.494 2.073  -0.062 -0.503 H302 730 45 
730 H29  H29  H 0 1 N N N 14.780 65.620 25.479 3.810  2.406  -0.961 H29  730 46 
730 H321 1H32 H 0 0 N N N 13.399 67.306 25.230 4.679  0.287  -1.994 H321 730 47 
730 H322 2H32 H 0 0 N N N 12.527 66.192 23.982 4.593  -0.488 -0.394 H322 730 48 
730 H331 1H33 H 0 0 N N N 13.580 67.382 22.171 6.143  1.221  0.516  H331 730 49 
730 H332 2H33 H 0 0 N N N 14.428 68.472 23.336 6.228  1.996  -1.084 H332 730 50 
730 HN34 HN34 H 0 0 N N N 11.634 68.584 23.877 6.920  -0.727 -1.376 HN34 730 51 
730 HN37 HN37 H 0 0 N N N 10.451 70.151 23.243 8.077  2.186  0.097  HN37 730 52 
730 H361 1H36 H 0 0 N N N 12.627 70.975 20.927 10.391 -0.216 -0.943 H361 730 53 
730 H362 2H36 H 0 0 N N N 13.841 69.720 21.230 9.230  -1.286 -1.519 H362 730 54 
730 H281 1H28 H 0 0 N N N 16.290 66.961 24.080 3.405  0.609  1.474  H281 730 55 
730 H282 2H28 H 0 0 N N N 15.667 66.130 22.586 4.588  1.935  1.355  H282 730 56 
730 H271 1H27 H 0 0 N N N 17.349 64.588 22.823 2.788  3.569  1.046  H271 730 57 
730 H272 2H27 H 0 0 N N N 17.829 65.283 24.415 2.454  2.613  2.512  H272 730 58 
730 H141 1H14 H 0 0 N N N 20.476 62.903 25.938 -2.093 3.398  1.164  H141 730 59 
730 H142 2H14 H 0 0 N N N 19.528 63.357 24.403 -1.293 3.071  -0.392 H142 730 60 
730 H20  H20  H 0 1 N N N 20.412 60.548 26.744 -2.366 1.692  -2.073 H20  730 61 
730 HN23 HN23 H 0 0 N N N 20.678 59.092 27.694 -5.763 -0.067 -4.794 HN23 730 62 
730 H221 1H22 H 0 0 N N N 20.726 56.003 26.631 ?      ?      ?      H221 730 63 
730 H222 2H22 H 0 0 N N N 20.013 56.276 25.024 -3.503 0.409  -5.031 H222 730 64 
730 H18  H18  H 0 1 N N N 18.997 57.543 23.959 -6.534 0.831  -1.568 H18  730 65 
730 H17  H17  H 0 1 N N N 18.105 59.328 22.471 -6.410 1.643  0.751  H17  730 66 
730 H16  H16  H 0 1 N N N 18.359 61.725 23.099 -4.278 2.471  1.657  H16  730 67 
730 H7   H7   H 0 1 N N N 15.568 63.767 28.906 -1.636 -2.440 3.401  H7   730 68 
730 H6   H6   H 0 1 N N N 13.695 65.369 28.428 -0.136 -4.291 2.894  H6   730 69 
730 H11  H11  H 0 1 N N N 12.928 67.653 27.757 1.148  -5.594 1.218  H11  730 70 
730 H10  H10  H 0 1 N N N 13.468 70.002 27.078 1.812  -5.941 -1.099 H10  730 71 
730 H9   H9   H 0 1 N N N 15.851 70.748 26.903 0.991  -4.460 -2.880 H9   730 72 
730 H8   H8   H 0 1 N N N 17.703 69.145 27.388 -0.509 -2.609 -2.373 H8   730 73 
730 H3   H3   H 0 1 N N N 18.452 66.893 28.042 -1.802 -1.313 -0.699 H3   730 74 
# 
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 
730 S1  O39  DOUB N N 1  
730 S1  O38  DOUB N N 2  
730 S1  N12  SING N N 3  
730 S1  C2   SING N N 4  
730 N12 C13  SING N N 5  
730 N12 HN12 SING N N 6  
730 C13 C24  SING N N 7  
730 C13 C14  SING N N 8  
730 C13 H13  SING N N 9  
730 C24 N26  SING N N 10 
730 C24 O25  DOUB N N 11 
730 N26 C31  SING N N 12 
730 N26 C27  SING N N 13 
730 C31 C30  SING N N 14 
730 C31 H311 SING N N 15 
730 C31 H312 SING N N 16 
730 C30 C29  SING N N 17 
730 C30 H301 SING N N 18 
730 C30 H302 SING N N 19 
730 C29 C32  SING N N 20 
730 C29 C28  SING N N 21 
730 C29 H29  SING N N 22 
730 C32 C33  SING N N 23 
730 C32 H321 SING N N 24 
730 C32 H322 SING N N 25 
730 C33 N34  SING N N 26 
730 C33 H331 SING N N 27 
730 C33 H332 SING N N 28 
730 N34 C35  SING N N 29 
730 N34 HN34 SING N N 30 
730 C35 N37  DOUB N N 31 
730 C35 N36  SING N N 32 
730 N37 HN37 SING N N 33 
730 N36 H361 SING N N 34 
730 N36 H362 SING N N 35 
730 C28 C27  SING N N 36 
730 C28 H281 SING N N 37 
730 C28 H282 SING N N 38 
730 C27 H271 SING N N 39 
730 C27 H272 SING N N 40 
730 C14 C15  SING N N 41 
730 C14 H141 SING N N 42 
730 C14 H142 SING N N 43 
730 C15 C20  DOUB Y N 44 
730 C15 C16  SING Y N 45 
730 C20 C19  SING Y N 46 
730 C20 H20  SING N N 47 
730 C19 C21  SING N N 48 
730 C19 C18  DOUB Y N 49 
730 C21 N23  DOUB N N 50 
730 C21 N22  SING N N 51 
730 N23 HN23 SING N N 52 
730 N22 H221 SING N N 53 
730 N22 H222 SING N N 54 
730 C18 C17  SING Y N 55 
730 C18 H18  SING N N 56 
730 C17 C16  DOUB Y N 57 
730 C17 H17  SING N N 58 
730 C16 H16  SING N N 59 
730 C2  C7   SING Y N 60 
730 C2  C3   DOUB Y N 61 
730 C7  C6   DOUB Y N 62 
730 C7  H7   SING N N 63 
730 C6  C5   SING Y N 64 
730 C6  H6   SING N N 65 
730 C5  C11  DOUB Y N 66 
730 C5  C4   SING Y N 67 
730 C11 C10  SING Y N 68 
730 C11 H11  SING N N 69 
730 C10 C9   DOUB Y N 70 
730 C10 H10  SING N N 71 
730 C9  C8   SING Y N 72 
730 C9  H9   SING N N 73 
730 C8  C4   DOUB Y N 74 
730 C8  H8   SING N N 75 
730 C4  C3   SING Y N 76 
730 C3  H3   SING N N 77 
# 
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 
730 SMILES           ACDLabs              10.04 O=C(N1CCC(CCNC(=[N@H])N)CC1)C(NS(=O)(=O)c3cc2ccccc2cc3)Cc4cc(C(=[N@H])N)ccc4 
730 InChI            InChI                1.02b 
InChI=1/C28H35N7O3S/c29-26(30)23-7-3-4-20(16-23)17-25(27(36)35-14-11-19(12-15-35)10-13-33-28(31)32)34-39(37,38)24-9-8-21-5-1-2-6-22(21)18-24/h1-9,16,18-19,25,34H,10-15,17H2,(H3,29,30)(H4,31,32,33)/t25-/m0/s1/f/h29,31,33H,30,32H2/b29-26+,31-28- 
730 InChIKey         InChI                1.02b BKOKSJAQZJNVPN-CNBKRTLRDA 
730 SMILES_CANONICAL CACTVS               3.341 NC(=N)NCC[C@H]1CCN(CC1)C(=O)[C@H](Cc2cccc(c2)C(N)=N)N[S](=O)(=O)c3ccc4ccccc4c3 
730 SMILES           CACTVS               3.341 NC(=N)NCC[CH]1CCN(CC1)C(=O)[CH](Cc2cccc(c2)C(N)=N)N[S](=O)(=O)c3ccc4ccccc4c3 
730 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 [H]/N=C(\c1cccc(c1)C[C@@H](C(=O)N2CCC(CC2)CCN/C(=N\[H])/N)NS(=O)(=O)c3ccc4ccccc4c3)/N 
730 SMILES           "OpenEye OEToolkits" 1.5.0 [H]N=C(c1cccc(c1)CC(C(=O)N2CCC(CC2)CCNC(=N[H])N)NS(=O)(=O)c3ccc4ccccc4c3)N 
# 
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 
730 "SYSTEMATIC NAME" ACDLabs              10.04 3-{(2S)-3-[4-(2-carbamimidamidoethyl)piperidin-1-yl]-2-[(naphthalen-2-ylsulfonyl)amino]-3-oxopropyl}benzenecarboximidamide 
730 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 3-[(2S)-3-[4-(2-carbamimidamidoethyl)piperidin-1-yl]-2-(naphthalen-2-ylsulfonylamino)-3-oxo-propyl]benzenecarboximidamide  
# 
