data_1P4
# 
_chem_comp.id                                    1P4 
_chem_comp.name                                  "3,3',3''-[nitrilotris(methanediyl-1H-1,2,3-triazole-4,1-diyl)]tripropan-1-ol" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H30 N10 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-04-18 
_chem_comp.pdbx_modified_date                    2014-10-17 
_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                        434.496 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     1P4 
_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        4K6U 
_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 
1P4 OAA OAA O 0 1 N N N -0.376 11.498 6.269  -7.965 3.490  1.630  OAA DRG 1  
1P4 CAG CAG C 0 1 N N N -0.660 12.185 5.041  -6.729 2.923  2.068  CAG DRG 2  
1P4 CAJ CAJ C 0 1 N N N -1.979 12.938 5.172  -5.916 2.472  0.853  CAJ DRG 3  
1P4 CAM CAM C 0 1 N N N -1.981 14.116 4.180  -4.592 1.865  1.323  CAM DRG 4  
1P4 NBC NBC N 0 1 Y N N -1.463 15.361 4.827  -3.813 1.433  0.160  NBC DRG 5  
1P4 CAD CAD C 0 1 Y N N -2.137 16.500 4.859  -2.546 1.810  -0.131 CAD DRG 6  
1P4 NAV NAV N 0 1 Y N N -0.303 15.558 5.455  -4.214 0.625  -0.759 NAV DRG 7  
1P4 NAS NAS N 0 1 Y N N -0.232 16.765 5.872  -3.288 0.455  -1.635 NAS DRG 8  
1P4 CAY CAY C 0 1 Y N N -1.360 17.355 5.498  -2.220 1.180  -1.284 CAY DRG 9  
1P4 CAP CAP C 0 1 N N N -1.715 18.799 5.791  -0.911 1.273  -2.023 CAP DRG 10 
1P4 NBB NBB N 0 1 N N N -1.250 19.088 7.146  -0.043 0.157  -1.626 NBB DRG 11 
1P4 CAR CAR C 0 1 N N N -2.321 18.824 8.090  -0.602 -1.128 -2.066 CAR DRG 12 
1P4 CBA CBA C 0 1 Y N N -1.562 18.477 9.352  0.080  -2.252 -1.331 CBA DRG 13 
1P4 CAF CAF C 0 1 Y N N -1.911 18.767 10.588 -0.353 -2.863 -0.204 CAF DRG 14 
1P4 NAU NAU N 0 1 Y N N -0.417 17.806 9.353  1.231  -2.845 -1.666 NAU DRG 15 
1P4 NAX NAX N 0 1 Y N N -0.068 17.683 10.523 1.496  -3.760 -0.801 NAX DRG 16 
1P4 NBE NBE N 0 1 Y N N -0.935 18.237 11.330 0.572  -3.805 0.094  NBE DRG 17 
1P4 CAO CAO C 0 1 N N N -0.811 18.287 12.770 0.527  -4.721 1.236  CAO DRG 18 
1P4 CAL CAL C 0 1 N N N -1.974 17.528 13.395 0.637  -6.163 0.738  CAL DRG 19 
1P4 CAI CAI C 0 1 N N N -1.816 16.047 13.012 0.590  -7.120 1.931  CAI DRG 20 
1P4 OAC OAC O 0 1 N N N -0.798 15.446 13.880 0.693  -8.467 1.466  OAC DRG 21 
1P4 CAQ CAQ C 0 1 N N N -0.699 20.399 7.276  1.321  0.342  -2.139 CAQ DRG 22 
1P4 CAZ CAZ C 0 1 Y N N 0.664  20.159 6.735  2.033  1.381  -1.312 CAZ DRG 23 
1P4 CAE CAE C 0 1 Y N N 1.673  19.693 7.429  2.849  1.156  -0.256 CAE DRG 24 
1P4 NAT NAT N 0 1 Y N N 1.018  20.322 5.475  1.988  2.707  -1.482 NAT DRG 25 
1P4 NAW NAW N 0 1 Y N N 2.172  20.013 5.387  2.722  3.267  -0.586 NAW DRG 26 
1P4 NBD NBD N 0 1 Y N N 2.644  19.614 6.529  3.257  2.374  0.171  NBD DRG 27 
1P4 CAN CAN C 0 1 N N N 4.008  19.218 6.652  4.155  2.631  1.300  CAN DRG 28 
1P4 CAK CAK C 0 1 N N N 4.211  18.787 8.079  5.340  3.475  0.827  CAK DRG 29 
1P4 CAH CAH C 0 1 N N N 5.715  18.948 8.337  6.277  3.744  2.006  CAH DRG 30 
1P4 OAB OAB O 0 1 N N N 6.187  17.737 8.968  7.384  4.533  1.564  OAB DRG 31 
1P4 H1  H1  H 0 1 N N N 0.446  11.029 6.187  -8.533 3.798  2.349  H1  DRG 32 
1P4 H2  H2  H 0 1 N N N -0.735 11.455 4.221  -6.165 3.670  2.626  H2  DRG 33 
1P4 H3  H3  H 0 1 N N N 0.149  12.898 4.824  -6.930 2.065  2.710  H3  DRG 34 
1P4 H4  H4  H 0 1 N N N -2.086 13.319 6.198  -6.480 1.724  0.295  H4  DRG 35 
1P4 H5  H5  H 0 1 N N N -2.815 12.261 4.943  -5.715 3.329  0.212  H5  DRG 36 
1P4 H6  H6  H 0 1 N N N -3.010 14.292 3.833  -4.027 2.612  1.881  H6  DRG 37 
1P4 H7  H7  H 0 1 N N N -1.342 13.864 3.321  -4.793 1.007  1.964  H7  DRG 38 
1P4 H8  H8  H 0 1 N N N -3.118 16.690 4.448  -1.921 2.479  0.441  H8  DRG 39 
1P4 H9  H9  H 0 1 N N N -1.216 19.464 5.071  -1.095 1.225  -3.097 H9  DRG 40 
1P4 H10 H10 H 0 1 N N N -2.804 18.940 5.727  -0.423 2.217  -1.781 H10 DRG 41 
1P4 H12 H12 H 0 1 N N N -2.951 19.714 8.236  -1.671 -1.151 -1.854 H12 DRG 42 
1P4 H13 H13 H 0 1 N N N -2.946 17.982 7.757  -0.442 -1.245 -3.138 H13 DRG 43 
1P4 H14 H14 H 0 1 N N N -2.784 19.308 10.924 -1.256 -2.643 0.347  H14 DRG 44 
1P4 H15 H15 H 0 1 N N N 0.139  17.823 13.075 1.357  -4.505 1.909  H15 DRG 45 
1P4 H16 H16 H 0 1 N N N -0.831 19.334 13.106 -0.415 -4.592 1.769  H16 DRG 46 
1P4 H17 H17 H 0 1 N N N -1.950 17.638 14.489 -0.193 -6.380 0.066  H17 DRG 47 
1P4 H18 H18 H 0 1 N N N -2.928 17.917 13.008 1.579  -6.293 0.205  H18 DRG 48 
1P4 H19 H19 H 0 1 N N N -2.774 15.525 13.148 1.421  -6.904 2.603  H19 DRG 49 
1P4 H20 H20 H 0 1 N N N -1.501 15.967 11.961 -0.352 -6.991 2.464  H20 DRG 50 
1P4 H21 H21 H 0 1 N N N -0.690 14.530 13.654 0.670  -9.130 2.170  H21 DRG 51 
1P4 H22 H22 H 0 1 N N N -0.670 20.728 8.325  1.862  -0.603 -2.080 H22 DRG 52 
1P4 H23 H23 H 0 1 N N N -1.253 21.136 6.676  1.277  0.671  -3.177 H23 DRG 53 
1P4 H24 H24 H 0 1 N N N 1.706  19.436 8.477  3.118  0.198  0.163  H24 DRG 54 
1P4 H25 H25 H 0 1 N N N 4.222  18.382 5.970  3.614  3.168  2.079  H25 DRG 55 
1P4 H26 H26 H 0 1 N N N 4.670  20.064 6.414  4.519  1.684  1.697  H26 DRG 56 
1P4 H27 H27 H 0 1 N N N 3.632  19.426 8.761  5.880  2.938  0.048  H27 DRG 57 
1P4 H28 H28 H 0 1 N N N 3.907  17.738 8.212  4.975  4.423  0.429  H28 DRG 58 
1P4 H29 H29 H 0 1 N N N 6.243  19.104 7.385  5.736  4.281  2.785  H29 DRG 59 
1P4 H30 H30 H 0 1 N N N 5.891  19.808 9.000  6.641  2.797  2.403  H30 DRG 60 
1P4 H31 H31 H 0 1 N N N 7.119  17.811 9.139  8.021  4.742  2.261  H31 DRG 61 
# 
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 
1P4 CAM NBC SING N N 1  
1P4 CAM CAJ SING N N 2  
1P4 NBC CAD SING Y N 3  
1P4 NBC NAV SING Y N 4  
1P4 CAD CAY DOUB Y N 5  
1P4 CAG CAJ SING N N 6  
1P4 CAG OAA SING N N 7  
1P4 NAW NAT DOUB Y N 8  
1P4 NAW NBD SING Y N 9  
1P4 NAV NAS DOUB Y N 10 
1P4 NAT CAZ SING Y N 11 
1P4 CAY CAP SING N N 12 
1P4 CAY NAS SING Y N 13 
1P4 CAP NBB SING N N 14 
1P4 NBD CAN SING N N 15 
1P4 NBD CAE SING Y N 16 
1P4 CAN CAK SING N N 17 
1P4 CAZ CAQ SING N N 18 
1P4 CAZ CAE DOUB Y N 19 
1P4 NBB CAQ SING N N 20 
1P4 NBB CAR SING N N 21 
1P4 CAK CAH SING N N 22 
1P4 CAR CBA SING N N 23 
1P4 CAH OAB SING N N 24 
1P4 CBA NAU SING Y N 25 
1P4 CBA CAF DOUB Y N 26 
1P4 NAU NAX DOUB Y N 27 
1P4 NAX NBE SING Y N 28 
1P4 CAF NBE SING Y N 29 
1P4 NBE CAO SING N N 30 
1P4 CAO CAL SING N N 31 
1P4 CAI CAL SING N N 32 
1P4 CAI OAC SING N N 33 
1P4 OAA H1  SING N N 34 
1P4 CAG H2  SING N N 35 
1P4 CAG H3  SING N N 36 
1P4 CAJ H4  SING N N 37 
1P4 CAJ H5  SING N N 38 
1P4 CAM H6  SING N N 39 
1P4 CAM H7  SING N N 40 
1P4 CAD H8  SING N N 41 
1P4 CAP H9  SING N N 42 
1P4 CAP H10 SING N N 43 
1P4 CAR H12 SING N N 44 
1P4 CAR H13 SING N N 45 
1P4 CAF H14 SING N N 46 
1P4 CAO H15 SING N N 47 
1P4 CAO H16 SING N N 48 
1P4 CAL H17 SING N N 49 
1P4 CAL H18 SING N N 50 
1P4 CAI H19 SING N N 51 
1P4 CAI H20 SING N N 52 
1P4 OAC H21 SING N N 53 
1P4 CAQ H22 SING N N 54 
1P4 CAQ H23 SING N N 55 
1P4 CAE H24 SING N N 56 
1P4 CAN H25 SING N N 57 
1P4 CAN H26 SING N N 58 
1P4 CAK H27 SING N N 59 
1P4 CAK H28 SING N N 60 
1P4 CAH H29 SING N N 61 
1P4 CAH H30 SING N N 62 
1P4 OAB H31 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 
1P4 SMILES           ACDLabs              12.01 "OCCCn1nnc(c1)CN(Cc2nnn(c2)CCCO)Cc3nnn(c3)CCCO"                                                                                           
1P4 InChI            InChI                1.03  "InChI=1S/C18H30N10O3/c29-7-1-4-26-13-16(19-22-26)10-25(11-17-14-27(23-20-17)5-2-8-30)12-18-15-28(24-21-18)6-3-9-31/h13-15,29-31H,1-12H2" 
1P4 InChIKey         InChI                1.03  VAKXPQHQQNOUEZ-UHFFFAOYSA-N                                                                                                               
1P4 SMILES_CANONICAL CACTVS               3.370 "OCCCn1cc(CN(Cc2cn(CCCO)nn2)Cc3cn(CCCO)nn3)nn1"                                                                                           
1P4 SMILES           CACTVS               3.370 "OCCCn1cc(CN(Cc2cn(CCCO)nn2)Cc3cn(CCCO)nn3)nn1"                                                                                           
1P4 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1c(nnn1CCCO)CN(Cc2cn(nn2)CCCO)Cc3cn(nn3)CCCO"                                                                                           
1P4 SMILES           "OpenEye OEToolkits" 1.7.6 "c1c(nnn1CCCO)CN(Cc2cn(nn2)CCCO)Cc3cn(nn3)CCCO"                                                                                           
# 
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 
1P4 "SYSTEMATIC NAME" ACDLabs              12.01 "3,3',3''-[nitrilotris(methanediyl-1H-1,2,3-triazole-4,1-diyl)]tripropan-1-ol"                            
1P4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3-[4-[[bis[[1-(3-oxidanylpropyl)-1,2,3-triazol-4-yl]methyl]amino]methyl]-1,2,3-triazol-1-yl]propan-1-ol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
1P4 "Create component" 2013-04-18 RCSB 
1P4 "Initial release"  2014-10-22 RCSB 
# 
