data_T9H
# 
_chem_comp.id                                    T9H 
_chem_comp.name                                  "2-fluoranyl-N-[(2R)-3-(1H-indol-3-yl)-1-oxidanylidene-1-(pyridin-4-ylamino)propan-2-yl]-4-(4-thiophen-2-ylsulfonylpiperazin-1-yl)benzamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             ? 
_chem_comp.formula                               "C31 H29 F N6 O4 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2012-10-08 
_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                        632.728 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     T9H 
_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        2YMC 
_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 
T9H O4   O4   O 0 1 N N N -34.248 -18.174 -21.901 4.496   -2.276 -0.521 O4   T9H 1  
T9H C6   C6   C 0 1 N N N -33.896 -17.479 -20.927 5.201   -1.299 -0.376 C6   T9H 2  
T9H N2   N2   N 0 1 N N N -32.612 -17.183 -20.690 6.541   -1.436 -0.337 N2   T9H 3  
T9H C5   C5   C 0 1 Y N N -31.496 -17.816 -21.183 7.113   -2.709 -0.353 C5   T9H 4  
T9H C4   C4   C 0 1 Y N N -30.359 -17.842 -20.394 8.348   -2.930 -0.962 C4   T9H 5  
T9H C3   C3   C 0 1 Y N N -29.183 -18.459 -20.837 8.880   -4.203 -0.955 C3   T9H 6  
T9H N1   N1   N 0 1 Y N N -29.108 -19.047 -22.038 8.235   -5.202 -0.383 N1   T9H 7  
T9H C2   C2   C 0 1 Y N N -30.216 -19.021 -22.818 7.065   -5.033 0.203  C2   T9H 8  
T9H C1   C1   C 0 1 Y N N -31.406 -18.419 -22.426 6.469   -3.790 0.245  C1   T9H 9  
T9H C7   C7   C 0 1 N N R -34.935 -16.894 -19.948 4.579   0.067  -0.246 C7   T9H 10 
T9H C23  C23  C 0 1 N N N -34.963 -17.609 -18.589 5.080   0.965  -1.379 C23  T9H 11 
T9H C24  C24  C 0 1 Y N N -34.261 -18.939 -18.644 4.556   2.364  -1.180 C24  T9H 12 
T9H C27  C27  C 0 1 Y N N -32.948 -19.305 -18.059 5.155   3.409  -0.347 C27  T9H 13 
T9H C28  C28  C 0 1 Y N N -32.004 -18.602 -17.303 6.291   3.473  0.462  C28  T9H 14 
T9H C29  C29  C 0 1 Y N N -30.835 -19.273 -16.909 6.586   4.629  1.128  C29  T9H 15 
T9H C30  C30  C 0 1 Y N N -30.607 -20.615 -17.245 5.764   5.741  1.007  C30  T9H 16 
T9H C31  C31  C 0 1 Y N N -31.550 -21.326 -18.001 4.639   5.701  0.215  C31  T9H 17 
T9H C26  C26  C 0 1 Y N N -32.717 -20.694 -18.441 4.319   4.534  -0.473 C26  T9H 18 
T9H N6   N6   N 0 1 Y N N -33.777 -21.068 -19.170 3.293   4.184  -1.321 N6   T9H 19 
T9H C25  C25  C 0 1 Y N N -34.691 -20.070 -19.300 3.453   2.890  -1.737 C25  T9H 20 
T9H N3   N3   N 0 1 N N N -34.792 -15.464 -19.624 3.121   -0.051 -0.325 N3   T9H 21 
T9H C8   C8   C 0 1 N N N -35.311 -14.487 -20.367 2.407   -0.339 0.781  C8   T9H 22 
T9H O3   O3   O 0 1 N N N -35.757 -14.749 -21.483 2.973   -0.502 1.845  O3   T9H 23 
T9H C9   C9   C 0 1 Y N N -35.451 -13.055 -19.899 0.940   -0.458 0.701  C9   T9H 24 
T9H C22  C22  C 0 1 Y N N -35.912 -12.772 -18.529 0.196   -0.757 1.850  C22  T9H 25 
T9H F    F    F 0 1 N N N -36.145 -13.769 -17.676 0.821   -0.938 3.034  F    T9H 26 
T9H C21  C21  C 0 1 Y N N -36.094 -11.467 -18.111 -1.177  -0.866 1.767  C21  T9H 27 
T9H C12  C12  C 0 1 Y N N -35.847 -10.410 -18.959 -1.815  -0.678 0.546  C12  T9H 28 
T9H C11  C11  C 0 1 Y N N -35.423 -10.652 -20.270 -1.072  -0.381 -0.594 C11  T9H 29 
T9H C10  C10  C 0 1 Y N N -35.229 -11.952 -20.740 0.286   -0.266 -0.520 C10  T9H 30 
T9H N4   N4   N 0 1 N N N -36.077 -9.126  -18.446 -3.199  -0.788 0.463  N4   T9H 31 
T9H C20  C20  C 0 1 N N N -36.529 -8.992  -17.062 -3.664  -0.553 -0.911 C20  T9H 32 
T9H C19  C19  C 0 1 N N N -36.286 -7.565  -16.575 -5.163  -0.860 -0.999 C19  T9H 33 
T9H N5   N5   N 0 1 N N N -36.843 -6.597  -17.525 -5.860  -0.080 0.035  N5   T9H 34 
T9H C14  C14  C 0 1 N N N -36.953 -6.927  -18.945 -5.364  -0.157 1.418  C14  T9H 35 
T9H C13  C13  C 0 1 N N N -35.925 -7.962  -19.326 -3.857  0.121  1.410  C13  T9H 36 
T9H S1   S1   S 0 1 N N N -37.248 -5.182  -17.062 -7.169  0.859  -0.347 S1   T9H 37 
T9H O1   O1   O 0 1 N N N -38.107 -4.517  -18.026 -7.255  1.857  0.662  O1   T9H 38 
T9H O2   O2   O 0 1 N N N -37.823 -5.133  -15.745 -7.056  1.161  -1.731 O2   T9H 39 
T9H C15  C15  C 0 1 Y N N -35.795 -4.425  -17.079 -8.604  -0.149 -0.173 C15  T9H 40 
T9H S2   S2   S 0 1 Y N N -34.564 -4.753  -15.932 -9.314  -1.130 -1.449 S2   T9H 41 
T9H C18  C18  C 0 1 Y N N -33.450 -3.658  -16.697 -10.576 -1.687 -0.359 C18  T9H 42 
T9H C17  C17  C 0 1 Y N N -34.082 -3.132  -17.827 -10.405 -1.135 0.844  C17  T9H 43 
T9H C16  C16  C 0 1 Y N N -35.399 -3.552  -18.071 -9.314  -0.290 0.947  C16  T9H 44 
T9H H2   H2   H 0 1 N N N -32.445 -16.408 -20.081 7.108   -0.650 -0.299 H2   T9H 45 
T9H H7   H7   H 0 1 N N N -35.924 -17.037 -20.407 4.856   0.503  0.714  H7   T9H 46 
T9H H4   H4   H 0 1 N N N -30.379 -17.378 -19.419 8.880   -2.117 -1.433 H4   T9H 47 
T9H H1   H1   H 0 1 N N N -32.258 -18.422 -23.089 5.513   -3.658 0.731  H1   T9H 48 
T9H H3   H3   H 0 1 N N N -28.315 -18.461 -20.194 9.835   -4.384 -1.425 H3   T9H 49 
T9H HA   HA   H 0 1 N N N -30.172 -19.490 -23.790 6.571   -5.878 0.660  HA   T9H 50 
T9H H231 H231 H 0 0 N N N -34.465 -16.974 -17.842 6.170   0.982  -1.374 H231 T9H 51 
T9H H232 H232 H 0 0 N N N -36.010 -17.771 -18.293 4.726   0.577  -2.334 H232 T9H 52 
T9H HB   HB   H 0 1 N N N -34.278 -15.213 -18.803 2.669   0.079  -1.174 HB   T9H 53 
T9H H25  H25  H 0 1 N N N -35.622 -20.153 -19.841 2.790   2.369  -2.411 H25  T9H 54 
T9H H28  H28  H 0 1 N N N -32.170 -17.570 -17.030 6.935   2.611  0.561  H28  T9H 55 
T9H H29  H29  H 0 1 N N N -30.092 -18.742 -16.332 7.465   4.677  1.754  H29  T9H 56 
T9H H30  H30  H 0 1 N N N -29.700 -21.104 -16.920 6.010   6.648  1.541  H30  T9H 57 
T9H H31  H31  H 0 1 N N N -31.375 -22.364 -18.244 4.006   6.571  0.127  H31  T9H 58 
T9H H6   H6   H 0 1 N N N -33.884 -21.977 -19.572 2.567   4.769  -1.588 H6   T9H 59 
T9H H10  H10  H 0 1 N N N -34.906 -12.111 -21.758 0.857   -0.031 -1.406 H10  T9H 60 
T9H H21  H21  H 0 1 N N N -36.435 -11.273 -17.105 -1.755  -1.097 2.650  H21  T9H 61 
T9H H11  H11  H 0 1 N N N -35.242 -9.817  -20.931 -1.573  -0.236 -1.540 H11  T9H 62 
T9H H201 H201 H 0 0 N N N -37.604 -9.219  -17.005 -3.489  0.488  -1.182 H201 T9H 63 
T9H H202 H202 H 0 0 N N N -35.971 -9.695  -16.426 -3.119  -1.204 -1.595 H202 T9H 64 
T9H H131 H131 H 0 0 N N N -34.916 -7.540  -19.210 -3.453  -0.040 2.409  H131 T9H 65 
T9H H132 H132 H 0 0 N N N -36.077 -8.267  -20.372 -3.680  1.153  1.107  H132 T9H 66 
T9H H191 H191 H 0 0 N N N -36.768 -7.430  -15.596 -5.537  -0.579 -1.983 H191 T9H 67 
T9H H192 H192 H 0 0 N N N -35.204 -7.395  -16.478 -5.330  -1.924 -0.830 H192 T9H 68 
T9H H141 H141 H 0 0 N N N -37.959 -7.323  -19.148 -5.871  0.588  2.031  H141 T9H 69 
T9H H142 H142 H 0 0 N N N -36.790 -6.018  -19.542 -5.550  -1.154 1.819  H142 T9H 70 
T9H H16  H16  H 0 1 N N N -36.008 -3.240  -18.906 -9.057  0.218  1.865  H16  T9H 71 
T9H H18  H18  H 0 1 N N N -32.451 -3.426  -16.360 -11.369 -2.372 -0.622 H18  T9H 72 
T9H H17  H17  H 0 1 N N N -33.581 -2.435  -18.482 -11.066 -1.335 1.674  H17  T9H 73 
# 
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 
T9H O4  C6   DOUB N N 1  
T9H C6  N2   SING N N 2  
T9H C6  C7   SING N N 3  
T9H N2  C5   SING N N 4  
T9H C5  C4   DOUB Y N 5  
T9H C5  C1   SING Y N 6  
T9H C4  C3   SING Y N 7  
T9H C3  N1   DOUB Y N 8  
T9H N1  C2   SING Y N 9  
T9H C2  C1   DOUB Y N 10 
T9H C7  C23  SING N N 11 
T9H C7  N3   SING N N 12 
T9H C23 C24  SING N N 13 
T9H C24 C27  SING Y N 14 
T9H C24 C25  DOUB Y N 15 
T9H C27 C28  SING Y N 16 
T9H C27 C26  DOUB Y N 17 
T9H C28 C29  DOUB Y N 18 
T9H C29 C30  SING Y N 19 
T9H C30 C31  DOUB Y N 20 
T9H C31 C26  SING Y N 21 
T9H C26 N6   SING Y N 22 
T9H N6  C25  SING Y N 23 
T9H N3  C8   SING N N 24 
T9H C8  O3   DOUB N N 25 
T9H C8  C9   SING N N 26 
T9H C9  C22  SING Y N 27 
T9H C9  C10  DOUB Y N 28 
T9H C22 F    SING N N 29 
T9H C22 C21  DOUB Y N 30 
T9H C21 C12  SING Y N 31 
T9H C12 C11  DOUB Y N 32 
T9H C12 N4   SING N N 33 
T9H C11 C10  SING Y N 34 
T9H N4  C20  SING N N 35 
T9H N4  C13  SING N N 36 
T9H C20 C19  SING N N 37 
T9H C19 N5   SING N N 38 
T9H N5  C14  SING N N 39 
T9H N5  S1   SING N N 40 
T9H C14 C13  SING N N 41 
T9H S1  O1   DOUB N N 42 
T9H S1  O2   DOUB N N 43 
T9H S1  C15  SING N N 44 
T9H C15 S2   SING Y N 45 
T9H C15 C16  DOUB Y N 46 
T9H S2  C18  SING Y N 47 
T9H C18 C17  DOUB Y N 48 
T9H C17 C16  SING Y N 49 
T9H N2  H2   SING N N 50 
T9H C7  H7   SING N N 51 
T9H C4  H4   SING N N 52 
T9H C1  H1   SING N N 53 
T9H C3  H3   SING N N 54 
T9H C2  HA   SING N N 55 
T9H C23 H231 SING N N 56 
T9H C23 H232 SING N N 57 
T9H N3  HB   SING N N 58 
T9H C25 H25  SING N N 59 
T9H C28 H28  SING N N 60 
T9H C29 H29  SING N N 61 
T9H C30 H30  SING N N 62 
T9H C31 H31  SING N N 63 
T9H N6  H6   SING N N 64 
T9H C10 H10  SING N N 65 
T9H C21 H21  SING N N 66 
T9H C11 H11  SING N N 67 
T9H C20 H201 SING N N 68 
T9H C20 H202 SING N N 69 
T9H C13 H131 SING N N 70 
T9H C13 H132 SING N N 71 
T9H C19 H191 SING N N 72 
T9H C19 H192 SING N N 73 
T9H C14 H141 SING N N 74 
T9H C14 H142 SING N N 75 
T9H C16 H16  SING N N 76 
T9H C18 H18  SING N N 77 
T9H C17 H17  SING N N 78 
# 
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 
T9H SMILES           ACDLabs              12.01 "O=S(=O)(N5CCN(c4ccc(C(=O)NC(C(=O)Nc1ccncc1)Cc3c2ccccc2nc3)c(F)c4)CC5)c6sccc6" 
T9H InChI            InChI                1.03  
"InChI=1S/C31H29FN6O4S2/c32-26-19-23(37-13-15-38(16-14-37)44(41,42)29-6-3-17-43-29)7-8-25(26)30(39)36-28(31(40)35-22-9-11-33-12-10-22)18-21-20-34-27-5-2-1-4-24(21)27/h1-12,17,19-20,28,34H,13-16,18H2,(H,36,39)(H,33,35,40)/t28-/m1/s1" 
T9H InChIKey         InChI                1.03  NWMLUXULVUDWBD-MUUNZHRXSA-N 
T9H SMILES_CANONICAL CACTVS               3.385 "Fc1cc(ccc1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)Nc4ccncc4)N5CCN(CC5)[S](=O)(=O)c6sccc6" 
T9H SMILES           CACTVS               3.385 "Fc1cc(ccc1C(=O)N[CH](Cc2c[nH]c3ccccc23)C(=O)Nc4ccncc4)N5CCN(CC5)[S](=O)(=O)c6sccc6" 
T9H SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccc2c(c1)c(c[nH]2)C[C@H](C(=O)Nc3ccncc3)NC(=O)c4ccc(cc4F)N5CCN(CC5)S(=O)(=O)c6cccs6" 
T9H SMILES           "OpenEye OEToolkits" 1.9.2 "c1ccc2c(c1)c(c[nH]2)CC(C(=O)Nc3ccncc3)NC(=O)c4ccc(cc4F)N5CCN(CC5)S(=O)(=O)c6cccs6" 
# 
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 
T9H "SYSTEMATIC NAME" ACDLabs              12.01 "Nalpha-{2-fluoro-4-[4-(thiophen-2-ylsulfonyl)piperazin-1-yl]benzoyl}-N-pyridin-4-yl-D-tryptophanamide"                                      
T9H "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2-fluoranyl-N-[(2R)-3-(1H-indol-3-yl)-1-oxidanylidene-1-(pyridin-4-ylamino)propan-2-yl]-4-(4-thiophen-2-ylsulfonylpiperazin-1-yl)benzamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
T9H "Create component"  2012-10-08 EBI  
T9H "Initial release"   2014-04-02 RCSB 
T9H "Modify descriptor" 2014-09-05 RCSB 
# 
