data_1P0 # _chem_comp.id 1P0 _chem_comp.name "2,2',2''-[nitrilotris(methanediyl-1H-1,2,3-triazole-4,1-diyl)]triethanol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H24 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 392.416 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1P0 _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 4K6T _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 1P0 OAA OAA O 0 1 N N N 5.352 -27.724 -0.045 -6.628 -2.970 -2.179 OAA DRG 1 1P0 CAG CAG C 0 1 N N N 4.385 -28.585 -0.701 -5.875 -2.537 -1.044 CAG DRG 2 1P0 CAJ CAJ C 0 1 N N N 5.136 -29.658 -1.523 -4.557 -1.916 -1.512 CAJ DRG 3 1P0 NAZ NAZ N 0 1 Y N N 5.377 -30.998 -0.809 -3.786 -1.473 -0.349 NAZ DRG 4 1P0 CAD CAD C 0 1 Y N N 6.359 -31.853 -1.164 -2.514 -1.830 -0.057 CAD DRG 5 1P0 NAS NAS N 0 1 Y N N 4.743 -31.503 0.153 -4.200 -0.671 0.570 NAS DRG 6 1P0 NAP NAP N 0 1 Y N N 5.276 -32.700 0.475 -3.277 -0.487 1.447 NAP DRG 7 1P0 CAV CAV C 0 1 Y N N 6.287 -32.906 -0.355 -2.198 -1.196 1.096 CAV DRG 8 1P0 CAM CAM C 0 1 N N N 7.201 -34.144 -0.392 -0.888 -1.270 1.836 CAM DRG 9 1P0 NAY NAY N 0 1 N N N 7.919 -34.471 0.878 -0.037 -0.140 1.439 NAY DRG 10 1P0 CAO CAO C 0 1 N N N 9.146 -35.296 0.681 -0.616 1.136 1.880 CAO DRG 11 1P0 CAX CAX C 0 1 Y N N 10.068 -34.232 -0.002 0.052 2.271 1.147 CAX DRG 12 1P0 CAF CAF C 0 1 Y N N 11.154 -34.345 -0.764 -0.388 2.876 0.019 CAF DRG 13 1P0 NAR NAR N 0 1 Y N N 9.840 -32.916 0.097 1.192 2.882 1.486 NAR DRG 14 1P0 NAU NAU N 0 1 Y N N 10.671 -32.304 -0.508 1.445 3.800 0.622 NAU DRG 15 1P0 NBB NBB N 0 1 Y N N 11.492 -33.063 -1.045 0.520 3.836 -0.273 NBB DRG 16 1P0 CAL CAL C 0 1 N N N 12.539 -32.377 -1.837 0.463 4.753 -1.414 CAL DRG 17 1P0 CAI CAI C 0 1 N N N 13.892 -32.554 -1.192 0.543 6.196 -0.912 CAI DRG 18 1P0 OAC OAC O 0 1 N N N 13.846 -31.690 -0.009 0.488 7.091 -2.025 OAC DRG 19 1P0 CAN CAN C 0 1 N N N 8.199 -33.270 1.750 1.329 -0.304 1.954 CAN DRG 20 1P0 CAW CAW C 0 1 Y N N 7.900 -33.988 3.046 2.057 -1.334 1.129 CAW DRG 21 1P0 CAE CAE C 0 1 Y N N 8.789 -34.409 3.915 2.870 -1.099 0.072 CAE DRG 22 1P0 NAQ NAQ N 0 1 Y N N 6.702 -34.374 3.425 2.030 -2.661 1.300 NAQ DRG 23 1P0 NAT NAT N 0 1 Y N N 6.832 -34.948 4.492 2.773 -3.211 0.406 NAT DRG 24 1P0 NBA NBA N 0 1 Y N N 8.074 -35.023 4.835 3.296 -2.311 -0.352 NBA DRG 25 1P0 CAK CAK C 0 1 N N N 8.684 -35.581 6.031 4.200 -2.557 -1.478 CAK DRG 26 1P0 CAH CAH C 0 1 N N N 7.673 -35.292 7.168 5.394 -3.386 -1.002 CAH DRG 27 1P0 OAB OAB O 0 1 N N N 7.587 -33.847 7.388 6.277 -3.626 -2.100 OAB DRG 28 1P0 H1 H1 H 0 1 N N N 4.895 -27.063 0.462 -7.477 -3.374 -1.957 H1 DRG 29 1P0 H2 H2 H 0 1 N N N 3.752 -27.984 -1.371 -6.449 -1.795 -0.489 H2 DRG 30 1P0 H3 H3 H 0 1 N N N 3.755 -29.075 0.056 -5.666 -3.391 -0.400 H3 DRG 31 1P0 H4 H4 H 0 1 N N N 6.116 -29.244 -1.804 -3.983 -2.658 -2.067 H4 DRG 32 1P0 H5 H5 H 0 1 N N N 4.549 -29.860 -2.431 -4.766 -1.062 -2.157 H5 DRG 33 1P0 H6 H6 H 0 1 N N N 7.074 -31.708 -1.961 -1.878 -2.490 -0.630 H6 DRG 34 1P0 H7 H7 H 0 1 N N N 6.580 -35.012 -0.660 -1.074 -1.225 2.909 H7 DRG 35 1P0 H8 H8 H 0 1 N N N 7.958 -33.979 -1.173 -0.386 -2.206 1.593 H8 DRG 36 1P0 H10 H10 H 0 1 N N N 8.959 -36.159 0.024 -1.684 1.143 1.666 H10 DRG 37 1P0 H11 H11 H 0 1 N N N 9.562 -35.646 1.637 -0.460 1.254 2.952 H11 DRG 38 1P0 H12 H12 H 0 1 N N N 11.651 -35.249 -1.084 -1.283 2.639 -0.537 H12 DRG 39 1P0 H13 H13 H 0 1 N N N 12.304 -31.304 -1.896 1.301 4.554 -2.082 H13 DRG 40 1P0 H14 H14 H 0 1 N N N 12.563 -32.803 -2.851 -0.474 4.606 -1.951 H14 DRG 41 1P0 H15 H15 H 0 1 N N N 14.051 -33.603 -0.902 -0.295 6.395 -0.244 H15 DRG 42 1P0 H16 H16 H 0 1 N N N 14.694 -32.237 -1.875 1.480 6.343 -0.374 H16 DRG 43 1P0 H17 H17 H 0 1 N N N 14.672 -31.746 0.457 0.533 8.025 -1.781 H17 DRG 44 1P0 H18 H18 H 0 1 N N N 9.240 -32.921 1.681 1.857 0.648 1.893 H18 DRG 45 1P0 H19 H19 H 0 1 N N N 7.517 -32.429 1.556 1.290 -0.632 2.992 H19 DRG 46 1P0 H20 H20 H 0 1 N N N 9.861 -34.281 3.883 3.126 -0.138 -0.348 H20 DRG 47 1P0 H21 H21 H 0 1 N N N 8.839 -36.664 5.917 3.668 -3.101 -2.259 H21 DRG 48 1P0 H22 H22 H 0 1 N N N 9.648 -35.093 6.237 4.554 -1.605 -1.875 H22 DRG 49 1P0 H23 H23 H 0 1 N N N 6.683 -35.680 6.886 5.926 -2.842 -0.221 H23 DRG 50 1P0 H24 H24 H 0 1 N N N 8.010 -35.784 8.092 5.041 -4.338 -0.605 H24 DRG 51 1P0 H25 H25 H 0 1 N N N 6.967 -33.669 8.085 7.058 -4.147 -1.870 H25 DRG 52 # 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 1P0 CAL CAI SING N N 1 1P0 CAL NBB SING N N 2 1P0 CAJ NAZ SING N N 3 1P0 CAJ CAG SING N N 4 1P0 CAI OAC SING N N 5 1P0 CAD NAZ SING Y N 6 1P0 CAD CAV DOUB Y N 7 1P0 NBB CAF SING Y N 8 1P0 NBB NAU SING Y N 9 1P0 NAZ NAS SING Y N 10 1P0 CAF CAX DOUB Y N 11 1P0 CAG OAA SING N N 12 1P0 NAU NAR DOUB Y N 13 1P0 CAM CAV SING N N 14 1P0 CAM NAY SING N N 15 1P0 CAV NAP SING Y N 16 1P0 CAX NAR SING Y N 17 1P0 CAX CAO SING N N 18 1P0 NAS NAP DOUB Y N 19 1P0 CAO NAY SING N N 20 1P0 NAY CAN SING N N 21 1P0 CAN CAW SING N N 22 1P0 CAW NAQ SING Y N 23 1P0 CAW CAE DOUB Y N 24 1P0 NAQ NAT DOUB Y N 25 1P0 CAE NBA SING Y N 26 1P0 NAT NBA SING Y N 27 1P0 NBA CAK SING N N 28 1P0 CAK CAH SING N N 29 1P0 CAH OAB SING N N 30 1P0 OAA H1 SING N N 31 1P0 CAG H2 SING N N 32 1P0 CAG H3 SING N N 33 1P0 CAJ H4 SING N N 34 1P0 CAJ H5 SING N N 35 1P0 CAD H6 SING N N 36 1P0 CAM H7 SING N N 37 1P0 CAM H8 SING N N 38 1P0 CAO H10 SING N N 39 1P0 CAO H11 SING N N 40 1P0 CAF H12 SING N N 41 1P0 CAL H13 SING N N 42 1P0 CAL H14 SING N N 43 1P0 CAI H15 SING N N 44 1P0 CAI H16 SING N N 45 1P0 OAC H17 SING N N 46 1P0 CAN H18 SING N N 47 1P0 CAN H19 SING N N 48 1P0 CAE H20 SING N N 49 1P0 CAK H21 SING N N 50 1P0 CAK H22 SING N N 51 1P0 CAH H23 SING N N 52 1P0 CAH H24 SING N N 53 1P0 OAB H25 SING N N 54 # 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 1P0 SMILES ACDLabs 12.01 "OCCn1nnc(c1)CN(Cc2nnn(c2)CCO)Cc3nnn(c3)CCO" 1P0 InChI InChI 1.03 "InChI=1S/C15H24N10O3/c26-4-1-23-10-13(16-19-23)7-22(8-14-11-24(2-5-27)20-17-14)9-15-12-25(3-6-28)21-18-15/h10-12,26-28H,1-9H2" 1P0 InChIKey InChI 1.03 UBECCOXTPTYDBC-UHFFFAOYSA-N 1P0 SMILES_CANONICAL CACTVS 3.370 "OCCn1cc(CN(Cc2cn(CCO)nn2)Cc3cn(CCO)nn3)nn1" 1P0 SMILES CACTVS 3.370 "OCCn1cc(CN(Cc2cn(CCO)nn2)Cc3cn(CCO)nn3)nn1" 1P0 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1c(nnn1CCO)CN(Cc2cn(nn2)CCO)Cc3cn(nn3)CCO" 1P0 SMILES "OpenEye OEToolkits" 1.7.6 "c1c(nnn1CCO)CN(Cc2cn(nn2)CCO)Cc3cn(nn3)CCO" # 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 1P0 "SYSTEMATIC NAME" ACDLabs 12.01 "2,2',2''-[nitrilotris(methanediyl-1H-1,2,3-triazole-4,1-diyl)]triethanol" 1P0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-[4-[[bis[[1-(2-hydroxyethyl)-1,2,3-triazol-4-yl]methyl]amino]methyl]-1,2,3-triazol-1-yl]ethanol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 1P0 "Create component" 2013-04-18 RCSB 1P0 "Initial release" 2014-10-22 RCSB #