data_1IU
# 
_chem_comp.id                                    1IU 
_chem_comp.name                                  "[3-[[(2S)-1-azanyl-1-oxidanylidene-propan-2-yl]amino]-2-methyl-3-oxidanylidene-propyl]-[(1R)-1-[[(2R)-2-azanyl-3-(1H-1,2,3,4-tetrazol-5-yl)propanoyl]amino]-2-phenyl-ethyl]phosphinic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             ? 
_chem_comp.formula                               "C19 H29 N8 O5 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-07-12 
_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                        480.458 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     1IU 
_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        4BXK 
_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 
1IU NAS  NAS  N 0 1 Y N N -3.829 10.635 26.807 -6.937 -2.013 -0.234 NAS  1IU 1  
1IU NAR  NAR  N 0 1 Y N N -4.250 10.012 27.852 -7.937 -2.332 0.513  NAR  1IU 2  
1IU NAW  NAW  N 0 1 Y N N -3.690 10.507 28.918 -7.924 -1.608 1.578  NAW  1IU 3  
1IU NAT  NAT  N 0 1 Y N N -2.902 11.442 28.600 -6.910 -0.812 1.526  NAT  1IU 4  
1IU CBB  CBB  C 0 1 Y N N -2.974 11.538 27.271 -6.269 -1.061 0.370  CBB  1IU 5  
1IU CAP  CAP  C 0 1 N N N -2.186 12.509 26.405 -5.023 -0.378 -0.134 CAP  1IU 6  
1IU CBE  CBE  C 0 1 N N R -0.914 12.958 27.140 -3.954 -1.428 -0.441 CBE  1IU 7  
1IU NAD  NAD  N 0 1 N N N -0.163 11.851 27.698 -4.407 -2.277 -1.551 NAD  1IU 8  
1IU CAZ  CAZ  C 0 1 N N N 0.016  13.831 26.279 -2.670 -0.740 -0.827 CAZ  1IU 9  
1IU OAG  OAG  O 0 1 N N N 0.773  14.600 26.875 -2.367 -0.634 -1.996 OAG  1IU 10 
1IU NAV  NAV  N 0 1 N N N -0.039 13.748 24.926 -1.859 -0.243 0.128  NAV  1IU 11 
1IU CBF  CBF  C 0 1 N N R 0.740  14.677 24.089 -0.611 0.426  -0.247 CBF  1IU 12 
1IU CAO  CAO  C 0 1 N N N 1.566  13.934 23.051 -0.461 1.716  0.561  CAO  1IU 13 
1IU CBA  CBA  C 0 1 Y N N 2.577  13.219 23.747 -1.554 2.680  0.176  CBA  1IU 14 
1IU CAM  CAM  C 0 1 Y N N 2.467  11.843 23.961 -2.713 2.747  0.927  CAM  1IU 15 
1IU CAK  CAK  C 0 1 Y N N 3.464  11.159 24.652 -3.715 3.630  0.574  CAK  1IU 16 
1IU CAJ  CAJ  C 0 1 Y N N 4.598  11.821 25.118 -3.560 4.447  -0.530 CAJ  1IU 17 
1IU CAL  CAL  C 0 1 Y N N 4.718  13.192 24.904 -2.401 4.380  -1.282 CAL  1IU 18 
1IU CAN  CAN  C 0 1 Y N N 3.710  13.880 24.225 -1.397 3.500  -0.926 CAN  1IU 19 
1IU PBG  PBG  P 0 1 N N N -0.497 15.858 23.276 0.798  -0.677 0.103  PBG  1IU 20 
1IU OAI  OAI  O 0 1 N N N -1.368 16.499 24.407 0.708  -1.880 -0.755 OAI  1IU 21 
1IU OAH  OAH  O 0 1 N N N -1.435 15.175 22.312 0.763  -1.118 1.651  OAH  1IU 22 
1IU CAQ  CAQ  C 0 1 N N N 0.436  17.215 22.537 2.358  0.201  -0.244 CAQ  1IU 23 
1IU CBC  CBC  C 0 1 N N S -0.373 17.702 21.299 3.538  -0.744 -0.009 CBC  1IU 24 
1IU CAA  CAA  C 0 1 N N N 0.027  19.178 21.015 3.630  -1.742 -1.166 CAA  1IU 25 
1IU CAY  CAY  C 0 1 N N N -0.129 16.888 19.992 4.813  0.055  0.068  CAY  1IU 26 
1IU OAF  OAF  O 0 1 N N N 0.789  16.093 19.872 4.782  1.261  -0.053 OAF  1IU 27 
1IU N    N    N 0 1 N N N -0.950 17.183 18.988 5.990  -0.571 0.271  N    1IU 28 
1IU CA   CA   C 0 1 N N S -0.812 16.563 17.659 7.230  0.206  0.345  CA   1IU 29 
1IU CB   CB   C 0 1 N N N -1.985 16.946 16.760 7.424  0.720  1.773  CB   1IU 30 
1IU C    C    C 0 1 N N N 0.491  17.025 16.977 8.395  -0.670 -0.036 C    1IU 31 
1IU O    O    O 0 1 N N N 1.129  16.270 16.236 8.208  -1.829 -0.341 O    1IU 32 
1IU NAC  NAC  N 0 1 N N N 0.843  18.282 17.211 9.645  -0.166 -0.039 NAC  1IU 33 
1IU HAT  HAT  H 0 1 N N N -2.341 11.995 29.216 -6.658 -0.156 2.195  HAT  1IU 34 
1IU HAP1 HAP1 H 0 0 N N N -1.907 12.013 25.464 -5.256 0.180  -1.041 HAP1 1IU 35 
1IU HAP2 HAP2 H 0 0 N N N -2.809 13.389 26.185 -4.651 0.307  0.628  HAP2 1IU 36 
1IU HBE  HBE  H 0 1 N N N -1.245 13.589 27.978 -3.786 -2.044 0.442  HBE  1IU 37 
1IU HAD1 HAD1 H 0 0 N N N 0.651  12.200 28.163 -4.571 -1.730 -2.382 HAD1 1IU 38 
1IU HAD2 HAD2 H 0 0 N N N -0.735 11.357 28.353 -3.748 -3.020 -1.731 HAD2 1IU 39 
1IU HAV  HAV  H 0 1 N N N -0.612 13.052 24.494 -2.102 -0.328 1.063  HAV  1IU 40 
1IU HBF  HBF  H 0 1 N N N 1.394  15.306 24.711 -0.631 0.663  -1.311 HBF  1IU 41 
1IU HAO1 HAO1 H 0 0 N N N 0.927  13.234 22.492 -0.534 1.490  1.624  HAO1 1IU 42 
1IU HAO2 HAO2 H 0 0 N N N 2.024  14.650 22.352 0.510  2.166  0.351  HAO2 1IU 43 
1IU HAM  HAM  H 0 1 N N N 1.606  11.308 23.589 -2.834 2.109  1.790  HAM  1IU 44 
1IU HAN  HAN  H 0 1 N N N 3.809  14.944 24.067 -0.490 3.450  -1.511 HAN  1IU 45 
1IU HAK  HAK  H 0 1 N N N 3.357  10.099 24.829 -4.621 3.682  1.161  HAK  1IU 46 
1IU HAJ  HAJ  H 0 1 N N N 5.373  11.278 25.638 -4.344 5.136  -0.807 HAJ  1IU 47 
1IU HAL  HAL  H 0 1 N N N 5.588  13.722 25.262 -2.280 5.017  -2.145 HAL  1IU 48 
1IU HAQ1 HAQ1 H 0 0 N N N 0.548  18.035 23.262 2.362  0.538  -1.280 HAQ1 1IU 49 
1IU HAQ2 HAQ2 H 0 0 N N N 1.430  16.864 22.224 2.445  1.062  0.419  HAQ2 1IU 50 
1IU HBC  HBC  H 0 1 N N N -1.445 17.667 21.542 3.391  -1.284 0.926  HBC  1IU 51 
1IU HAA1 HAA1 H 0 0 N N N -0.531 19.548 20.143 2.708  -2.319 -1.221 HAA1 1IU 52 
1IU HAA2 HAA2 H 0 0 N N N -0.211 19.797 21.892 3.777  -1.201 -2.101 HAA2 1IU 53 
1IU HAA3 HAA3 H 0 0 N N N 1.106  19.232 20.809 4.471  -2.415 -0.999 HAA3 1IU 54 
1IU H    H    H 0 1 N N N -1.683 17.846 19.140 6.015  -1.536 0.367  H    1IU 55 
1IU HA   HA   H 0 1 N N N -0.786 15.468 17.763 7.171  1.051  -0.340 HA   1IU 56 
1IU HB1C HB1C H 0 0 N N N -1.862 16.473 15.774 7.483  -0.126 2.459  HB1C 1IU 57 
1IU HB2C HB2C H 0 0 N N N -2.925 16.602 17.217 8.347  1.297  1.829  HB2C 1IU 58 
1IU HB3C HB3C H 0 0 N N N -2.014 18.039 16.641 6.581  1.353  2.049  HB3C 1IU 59 
1IU HAC1 HAC1 H 0 0 N N N 1.661  18.661 16.778 9.794  0.761  0.204  HAC1 1IU 60 
1IU HAC2 HAC2 H 0 0 N N N 0.290  18.851 17.820 10.395 -0.730 -0.285 HAC2 1IU 61 
1IU HOAH HOAH H 0 0 N N N -2.331 15.288 22.607 0.818  -0.379 2.272  HOAH 1IU 62 
# 
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 
1IU NAS NAR  SING Y N 1  
1IU NAS CBB  DOUB Y N 2  
1IU NAR NAW  DOUB Y N 3  
1IU NAW NAT  SING Y N 4  
1IU NAT CBB  SING Y N 5  
1IU CBB CAP  SING N N 6  
1IU CAP CBE  SING N N 7  
1IU CBE NAD  SING N N 8  
1IU CBE CAZ  SING N N 9  
1IU CAZ OAG  DOUB N N 10 
1IU CAZ NAV  SING N N 11 
1IU NAV CBF  SING N N 12 
1IU CBF CAO  SING N N 13 
1IU CAO CBA  SING N N 14 
1IU CBA CAM  SING Y N 15 
1IU CBA CAN  DOUB Y N 16 
1IU CAM CAK  DOUB Y N 17 
1IU CAK CAJ  SING Y N 18 
1IU CAJ CAL  DOUB Y N 19 
1IU CAL CAN  SING Y N 20 
1IU PBG CBF  SING N N 21 
1IU PBG OAI  DOUB N N 22 
1IU PBG OAH  SING N N 23 
1IU PBG CAQ  SING N N 24 
1IU CAQ CBC  SING N N 25 
1IU CBC CAA  SING N N 26 
1IU CBC CAY  SING N N 27 
1IU CAY OAF  DOUB N N 28 
1IU CAY N    SING N N 29 
1IU N   CA   SING N N 30 
1IU CA  CB   SING N N 31 
1IU CA  C    SING N N 32 
1IU C   O    DOUB N N 33 
1IU C   NAC  SING N N 34 
1IU NAT HAT  SING N N 35 
1IU CAP HAP1 SING N N 36 
1IU CAP HAP2 SING N N 37 
1IU CBE HBE  SING N N 38 
1IU NAD HAD1 SING N N 39 
1IU NAD HAD2 SING N N 40 
1IU NAV HAV  SING N N 41 
1IU CBF HBF  SING N N 42 
1IU CAO HAO1 SING N N 43 
1IU CAO HAO2 SING N N 44 
1IU CAM HAM  SING N N 45 
1IU CAN HAN  SING N N 46 
1IU CAK HAK  SING N N 47 
1IU CAJ HAJ  SING N N 48 
1IU CAL HAL  SING N N 49 
1IU CAQ HAQ1 SING N N 50 
1IU CAQ HAQ2 SING N N 51 
1IU CBC HBC  SING N N 52 
1IU CAA HAA1 SING N N 53 
1IU CAA HAA2 SING N N 54 
1IU CAA HAA3 SING N N 55 
1IU N   H    SING N N 56 
1IU CA  HA   SING N N 57 
1IU CB  HB1C SING N N 58 
1IU CB  HB2C SING N N 59 
1IU CB  HB3C SING N N 60 
1IU NAC HAC1 SING N N 61 
1IU NAC HAC2 SING N N 62 
1IU OAH HOAH SING N N 63 
# 
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 
1IU SMILES           ACDLabs              12.01 "O=C(N)C(NC(=O)C(C)CP(=O)(O)C(NC(=O)C(N)Cc1nnnn1)Cc2ccccc2)C" 
1IU InChI            InChI                1.03  
"InChI=1S/C19H29N8O5P/c1-11(18(29)22-12(2)17(21)28)10-33(31,32)16(8-13-6-4-3-5-7-13)23-19(30)14(20)9-15-24-26-27-25-15/h3-7,11-12,14,16H,8-10,20H2,1-2H3,(H2,21,28)(H,22,29)(H,23,30)(H,31,32)(H,24,25,26,27)/t11-,12+,14-,16-/m1/s1" 
1IU InChIKey         InChI                1.03  RAFOALGGQUIRNB-FAXLKDOZSA-N 
1IU SMILES_CANONICAL CACTVS               3.385 "C[C@H](C[P](O)(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](N)Cc2[nH]nnn2)C(=O)N[C@@H](C)C(N)=O" 
1IU SMILES           CACTVS               3.385 "C[CH](C[P](O)(=O)[CH](Cc1ccccc1)NC(=O)[CH](N)Cc2[nH]nnn2)C(=O)N[CH](C)C(N)=O" 
1IU SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C[C@H](CP(=O)([C@H](Cc1ccccc1)NC(=O)[C@@H](Cc2[nH]nnn2)N)O)C(=O)N[C@@H](C)C(=O)N" 
1IU SMILES           "OpenEye OEToolkits" 1.9.2 "CC(CP(=O)(C(Cc1ccccc1)NC(=O)C(Cc2[nH]nnn2)N)O)C(=O)NC(C)C(=O)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 
1IU "SYSTEMATIC NAME" ACDLabs              12.01 "(R)-[(2S)-3-{[(2S)-1-amino-1-oxopropan-2-yl]amino}-2-methyl-3-oxopropyl][(1R)-1-{[(2R)-2-amino-3-(1H-tetrazol-5-yl)propanoyl]amino}-2-phenylethyl]phosphinic acid (non-preferred name)"          
1IU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "[(2S)-3-[[(2S)-1-azanyl-1-oxidanylidene-propan-2-yl]amino]-2-methyl-3-oxidanylidene-propyl]-[(1R)-1-[[(2R)-2-azanyl-3-(1H-1,2,3,4-tetrazol-5-yl)propanoyl]amino]-2-phenyl-ethyl]phosphinic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
1IU "Create component"  2013-07-12 EBI  
1IU "Initial release"   2013-09-18 RCSB 
1IU "Modify descriptor" 2014-09-05 RCSB 
# 
