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 #