data_H1I
# 
_chem_comp.id                                    H1I 
_chem_comp.name                                  "N-(3-(5-(1-(2-(benzo[d]thiazol-2-yl)hydrazono)ethyl)furan-2-yl)phenylsulfonyl)-6-phenylhexanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C31 H30 N4 O4 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-01-22 
_chem_comp.pdbx_modified_date                    2014-09-05 
_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                        586.724 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     H1I 
_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        3ZK6 
_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 
H1I C1   C1   C 0 1 Y N N 18.267 63.838 4.533  -10.297 -1.685 -0.725 C1   H1I 1  
H1I C2   C2   C 0 1 Y N N 17.124 63.068 4.732  -10.457 -1.033 0.489  C2   H1I 2  
H1I C3   C3   C 0 1 Y N N 16.822 62.019 3.875  -9.406  -0.332 1.038  C3   H1I 3  
H1I C4   C4   C 0 1 Y N N 17.671 61.745 2.808  -8.182  -0.274 0.378  C4   H1I 4  
H1I C5   C5   C 0 1 Y N N 18.819 62.508 2.603  -8.006  -0.926 -0.846 C5   H1I 5  
H1I C6   C6   C 0 1 Y N N 19.116 63.557 3.466  -9.097  -1.638 -1.389 C6   H1I 6  
H1I N7   N7   N 0 1 Y N N 19.462 62.041 1.506  -6.766  -0.771 -1.350 N7   H1I 7  
H1I C8   C8   C 0 1 Y N N 18.779 60.995 0.979  -5.923  -0.069 -0.671 C8   H1I 8  
H1I S9   S9   S 0 1 Y N N 17.308 60.478 1.746  -6.670  0.523  0.806  S9   H1I 9  
H1I N10  N10  N 0 1 N N N 19.230 60.354 -0.129 -4.621  0.181  -1.050 N10  H1I 10 
H1I N11  N11  N 0 1 N N N 18.581 59.326 -0.650 -3.790  0.959  -0.233 N11  H1I 11 
H1I C12  C12  C 0 1 N N N 18.979 58.748 -1.701 -2.561  1.194  -0.591 C12  H1I 12 
H1I C13  C13  C 0 1 N N N 20.250 59.160 -2.381 -2.031  0.630  -1.884 C13  H1I 13 
H1I C14  C14  C 0 1 Y N N 18.250 57.580 -2.238 -1.693  2.008  0.263  C14  H1I 14 
H1I C15  C15  C 0 1 Y N N 18.181 56.934 -3.455 -2.048  2.582  1.464  C15  H1I 15 
H1I C16  C16  C 0 1 Y N N 17.319 55.868 -3.249 -0.919  3.266  1.934  C16  H1I 16 
H1I C17  C17  C 0 1 Y N N 16.901 55.889 -1.915 0.071   3.086  1.015  C17  H1I 17 
H1I O18  O18  O 0 1 Y N N 17.488 56.963 -1.291 -0.405  2.321  0.013  O18  H1I 18 
H1I C19  C19  C 0 1 Y N N 15.959 54.939 -1.246 1.439   3.633  1.104  C19  H1I 19 
H1I C20  C20  C 0 1 Y N N 15.334 55.342 -0.074 1.813   4.411  2.202  C20  H1I 20 
H1I C21  C21  C 0 1 Y N N 14.458 54.491 0.574  3.093   4.919  2.279  C21  H1I 21 
H1I C22  C22  C 0 1 Y N N 14.207 53.234 0.049  4.005   4.661  1.271  C22  H1I 22 
H1I C23  C23  C 0 1 Y N N 14.847 52.818 -1.115 3.642   3.891  0.180  C23  H1I 23 
H1I C24  C24  C 0 1 Y N N 15.713 53.678 -1.775 2.367   3.371  0.093  C24  H1I 24 
H1I S25  S25  S 0 1 N N N 14.529 51.376 -1.723 4.812   3.568  -1.097 S25  H1I 25 
H1I O25  O25  O 0 1 N N N 13.465 50.724 -1.012 4.059   3.273  -2.266 O25  H1I 26 
H1I O26  O26  O 0 1 N N N 14.112 51.577 -3.079 5.772   4.613  -1.035 O26  H1I 27 
H1I N26  N26  N 0 1 N N N 15.743 50.484 -1.674 5.609   2.175  -0.691 N26  H1I 28 
H1I C27  C27  C 0 1 N N N 16.677 50.594 -2.606 4.940   1.007  -0.634 C27  H1I 29 
H1I O27  O27  O 0 1 N N N 16.640 51.387 -3.533 3.753   0.976  -0.881 O27  H1I 30 
H1I C28  C28  C 0 1 N N N 17.833 49.652 -2.464 5.666   -0.261 -0.264 C28  H1I 31 
H1I C29  C29  C 0 1 N N N 17.425 48.311 -3.042 4.682   -1.433 -0.273 C29  H1I 32 
H1I C30  C30  C 0 1 N N N 18.705 47.589 -3.399 5.419   -2.720 0.102  C30  H1I 33 
H1I C31  C31  C 0 1 N N N 18.474 46.155 -3.843 4.436   -3.892 0.093  C31  H1I 34 
H1I C32  C32  C 0 1 N N N 19.846 45.595 -4.209 5.173   -5.179 0.469  C32  H1I 35 
H1I C33  C33  C 0 1 Y N N 19.640 44.251 -4.859 4.205   -6.334 0.459  C33  H1I 36 
H1I C34  C34  C 0 1 Y N N 18.897 43.284 -4.198 4.006   -7.060 -0.700 C34  H1I 37 
H1I C35  C35  C 0 1 Y N N 18.711 42.036 -4.786 3.117   -8.119 -0.709 C35  H1I 38 
H1I C36  C36  C 0 1 Y N N 19.260 41.753 -6.036 2.428   -8.452 0.442  C36  H1I 39 
H1I C37  C37  C 0 1 Y N N 20.006 42.725 -6.695 2.627   -7.727 1.602  C37  H1I 40 
H1I C38  C38  C 0 1 Y N N 20.195 43.973 -6.106 3.519   -6.670 1.612  C38  H1I 41 
H1I H1   H1   H 0 1 N N N 18.495 64.652 5.205  -11.122 -2.237 -1.150 H1   H1I 42 
H1I H2   H2   H 0 1 N N N 16.467 63.289 5.560  -11.406 -1.076 1.003  H2   H1I 43 
H1I H6   H6   H 0 1 N N N 20.003 64.152 3.309  -8.987  -2.150 -2.334 H6   H1I 44 
H1I H3   H3   H 0 1 N N N 15.937 61.421 4.035  -9.533  0.174  1.984  H3   H1I 45 
H1I H10  H10  H 0 1 N N N 20.075 60.667 -0.563 -4.280  -0.183 -1.883 H10  H1I 46 
H1I H131 H131 H 0 0 N N N 20.410 58.533 -3.271 -2.210  1.341  -2.691 H131 H1I 47 
H1I H132 H132 H 0 0 N N N 20.178 60.215 -2.684 -0.960  0.449  -1.790 H132 H1I 48 
H1I H133 H133 H 0 0 N N N 21.094 59.034 -1.687 -2.540  -0.308 -2.107 H133 H1I 49 
H1I H15  H15  H 0 1 N N N 18.689 57.201 -4.370 -3.010  2.517  1.949  H15  H1I 50 
H1I H16  H16  H 0 1 N N N 17.021 55.144 -3.993 -0.846  3.830  2.853  H16  H1I 51 
H1I H20  H20  H 0 1 N N N 15.532 56.323 0.333  1.102   4.614  2.989  H20  H1I 52 
H1I H24  H24  H 0 1 N N N 16.192 53.370 -2.693 2.086   2.766  -0.756 H24  H1I 53 
H1I H21  H21  H 0 1 N N N 13.971 54.805 1.486  3.384   5.521  3.128  H21  H1I 54 
H1I H22  H22  H 0 1 N N N 13.511 52.573 0.545  5.006   5.062  1.336  H22  H1I 55 
H1I H26  H26  H 0 1 N N N 15.843 49.812 -0.940 6.559   2.200  -0.493 H26  H1I 56 
H1I H281 H281 H 0 0 N N N 18.703 50.044 -3.012 6.461   -0.448 -0.985 H281 H1I 57 
H1I H282 H282 H 0 0 N N N 18.091 49.536 -1.401 6.096   -0.156 0.732  H282 H1I 58 
H1I H291 H291 H 0 0 N N N 16.858 47.733 -2.297 3.887   -1.246 0.448  H291 H1I 59 
H1I H292 H292 H 0 0 N N N 16.808 48.457 -3.941 4.252   -1.538 -1.269 H292 H1I 60 
H1I H301 H301 H 0 0 N N N 19.198 48.134 -4.217 6.214   -2.907 -0.619 H301 H1I 61 
H1I H302 H302 H 0 0 N N N 19.361 47.581 -2.516 5.850   -2.615 1.098  H302 H1I 62 
H1I H311 H311 H 0 0 N N N 18.029 45.570 -3.025 3.641   -3.705 0.814  H311 H1I 63 
H1I H312 H312 H 0 0 N N N 17.806 46.129 -4.717 4.006   -3.997 -0.903 H312 H1I 64 
H1I H321 H321 H 0 0 N N N 20.352 46.275 -4.910 5.968   -5.366 -0.253 H321 H1I 65 
H1I H322 H322 H 0 0 N N N 20.457 45.481 -3.302 5.603   -5.074 1.464  H322 H1I 66 
H1I H34  H34  H 0 1 N N N 18.465 43.498 -3.232 4.544   -6.800 -1.599 H34  H1I 67 
H1I H38  H38  H 0 1 N N N 20.774 44.728 -6.618 3.678   -6.106 2.519  H38  H1I 68 
H1I H35  H35  H 0 1 N N N 18.137 41.281 -4.270 2.961   -8.686 -1.615 H35  H1I 69 
H1I H36  H36  H 0 1 N N N 19.107 40.785 -6.490 1.733   -9.279 0.436  H36  H1I 70 
H1I H37  H37  H 0 1 N N N 20.438 42.512 -7.662 2.089   -7.986 2.501  H37  H1I 71 
# 
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 
H1I C1  C2   SING Y N 1  
H1I C1  C6   DOUB Y N 2  
H1I C2  C3   DOUB Y N 3  
H1I C3  C4   SING Y N 4  
H1I C4  C5   DOUB Y N 5  
H1I C4  S9   SING Y N 6  
H1I C5  C6   SING Y N 7  
H1I C5  N7   SING Y N 8  
H1I N7  C8   DOUB Y N 9  
H1I C8  S9   SING Y N 10 
H1I C8  N10  SING N N 11 
H1I N10 N11  SING N N 12 
H1I N11 C12  DOUB N E 13 
H1I C12 C13  SING N N 14 
H1I C12 C14  SING N N 15 
H1I C14 C15  DOUB Y N 16 
H1I C14 O18  SING Y N 17 
H1I C15 C16  SING Y N 18 
H1I C16 C17  DOUB Y N 19 
H1I C17 O18  SING Y N 20 
H1I C17 C19  SING N N 21 
H1I C19 C20  SING Y N 22 
H1I C19 C24  DOUB Y N 23 
H1I C20 C21  DOUB Y N 24 
H1I C21 C22  SING Y N 25 
H1I C22 C23  DOUB Y N 26 
H1I C23 C24  SING Y N 27 
H1I C23 S25  SING N N 28 
H1I S25 O25  DOUB N N 29 
H1I S25 O26  DOUB N N 30 
H1I S25 N26  SING N N 31 
H1I N26 C27  SING N N 32 
H1I C27 O27  DOUB N N 33 
H1I C27 C28  SING N N 34 
H1I C28 C29  SING N N 35 
H1I C29 C30  SING N N 36 
H1I C30 C31  SING N N 37 
H1I C31 C32  SING N N 38 
H1I C32 C33  SING N N 39 
H1I C33 C34  SING Y N 40 
H1I C33 C38  DOUB Y N 41 
H1I C34 C35  DOUB Y N 42 
H1I C35 C36  SING Y N 43 
H1I C36 C37  DOUB Y N 44 
H1I C37 C38  SING Y N 45 
H1I C1  H1   SING N N 46 
H1I C2  H2   SING N N 47 
H1I C6  H6   SING N N 48 
H1I C3  H3   SING N N 49 
H1I N10 H10  SING N N 50 
H1I C13 H131 SING N N 51 
H1I C13 H132 SING N N 52 
H1I C13 H133 SING N N 53 
H1I C15 H15  SING N N 54 
H1I C16 H16  SING N N 55 
H1I C20 H20  SING N N 56 
H1I C24 H24  SING N N 57 
H1I C21 H21  SING N N 58 
H1I C22 H22  SING N N 59 
H1I N26 H26  SING N N 60 
H1I C28 H281 SING N N 61 
H1I C28 H282 SING N N 62 
H1I C29 H291 SING N N 63 
H1I C29 H292 SING N N 64 
H1I C30 H301 SING N N 65 
H1I C30 H302 SING N N 66 
H1I C31 H311 SING N N 67 
H1I C31 H312 SING N N 68 
H1I C32 H321 SING N N 69 
H1I C32 H322 SING N N 70 
H1I C34 H34  SING N N 71 
H1I C38 H38  SING N N 72 
H1I C35 H35  SING N N 73 
H1I C36 H36  SING N N 74 
H1I C37 H37  SING N N 75 
# 
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 
H1I SMILES           ACDLabs              12.01 "O=C(NS(=O)(=O)c1cccc(c1)c2oc(cc2)/C(=N/Nc3nc4ccccc4s3)C)CCCCCc5ccccc5" 
H1I InChI            InChI                1.03  
"InChI=1S/C31H30N4O4S2/c1-22(33-34-31-32-26-16-8-9-17-29(26)40-31)27-19-20-28(39-27)24-14-10-15-25(21-24)41(37,38)35-30(36)18-7-3-6-13-23-11-4-2-5-12-23/h2,4-5,8-12,14-17,19-21H,3,6-7,13,18H2,1H3,(H,32,34)(H,35,36)/b33-22+" 
H1I InChIKey         InChI                1.03  ZGVBPNIFKPDHBC-STKMKYKTSA-N 
H1I SMILES_CANONICAL CACTVS               3.385 "C\C(=N/Nc1sc2ccccc2n1)c3oc(cc3)c4cccc(c4)[S](=O)(=O)NC(=O)CCCCCc5ccccc5" 
H1I SMILES           CACTVS               3.385 "CC(=NNc1sc2ccccc2n1)c3oc(cc3)c4cccc(c4)[S](=O)(=O)NC(=O)CCCCCc5ccccc5" 
H1I SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C/C(=N\Nc1nc2ccccc2s1)/c3ccc(o3)c4cccc(c4)S(=O)(=O)NC(=O)CCCCCc5ccccc5" 
H1I SMILES           "OpenEye OEToolkits" 1.9.2 "CC(=NNc1nc2ccccc2s1)c3ccc(o3)c4cccc(c4)S(=O)(=O)NC(=O)CCCCCc5ccccc5" 
# 
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 
H1I "SYSTEMATIC NAME" ACDLabs              12.01 "N-{[3-(5-{(1E)-1-[2-(1,3-benzothiazol-2-yl)hydrazinylidene]ethyl}furan-2-yl)phenyl]sulfonyl}-6-phenylhexanamide"   
H1I "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N-[3-[5-[(E)-N-(1,3-benzothiazol-2-ylamino)-C-methyl-carbonimidoyl]furan-2-yl]phenyl]sulfonyl-6-phenyl-hexanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
H1I "Create component"  2013-01-22 EBI  
H1I "Initial release"   2013-04-24 RCSB 
H1I "Modify descriptor" 2014-09-05 RCSB 
# 
