data_OAM # _chem_comp.id OAM _chem_comp.name "4-{4-[3-(1H-imidazol-1-yl)propyl]-5-methyl-4H-1,2,4-triazol-3-yl}-1-methyl-1H-pyrazol-5-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H18 N8" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-12-14 _chem_comp.pdbx_modified_date 2011-06-04 _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 286.336 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OAM _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 3Q2F _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 OAM CAA CAA C 0 1 N N N 15.630 36.688 28.893 -0.060 4.186 -0.044 CAA OAM 1 OAM CAB CAB C 0 1 Y N N 15.134 38.097 29.234 0.897 3.030 -0.179 CAB OAM 2 OAM NAC NAC N 0 1 Y N N 15.824 39.118 29.767 2.024 3.034 -0.835 NAC OAM 3 OAM NAD NAD N 0 1 Y N N 15.039 40.094 29.867 2.592 1.884 -0.745 NAD OAM 4 OAM CAE CAE C 0 1 Y N N 13.807 39.788 29.421 1.850 1.076 -0.019 CAE OAM 5 OAM CAF CAF C 0 1 Y N N 12.626 40.581 29.387 2.152 -0.329 0.319 CAF OAM 6 OAM CAG CAG C 0 1 Y N N 11.542 40.457 28.605 2.057 -0.923 1.595 CAG OAM 7 OAM NAH NAH N 0 1 Y N N 10.650 41.412 28.929 2.406 -2.176 1.490 NAH OAM 8 OAM NAI NAI N 0 1 Y N N 11.091 42.083 29.881 2.739 -2.447 0.159 NAI OAM 9 OAM CAJ CAJ C 0 1 N N N 10.352 43.243 30.526 3.181 -3.741 -0.368 CAJ OAM 10 OAM CAK CAK C 0 1 Y N N 12.302 41.646 30.233 2.576 -1.315 -0.560 CAK OAM 11 OAM NAL NAL N 0 1 N N N 13.055 42.159 31.205 2.797 -1.164 -1.920 NAL OAM 12 OAM NAM NAM N 0 1 Y N N 13.898 38.504 29.024 0.747 1.789 0.369 NAM OAM 13 OAM CAN CAN C 0 1 N N N 12.826 37.673 28.421 -0.365 1.316 1.198 CAN OAM 14 OAM CAO CAO C 0 1 N N N 11.614 37.339 29.299 -1.418 0.652 0.308 CAO OAM 15 OAM CAP CAP C 0 1 N N N 10.452 36.909 28.395 -2.579 0.158 1.173 CAP OAM 16 OAM NAQ NAQ N 0 1 Y N N 9.231 36.524 29.112 -3.586 -0.479 0.322 NAQ OAM 17 OAM CAR CAR C 0 1 Y N N 8.466 37.351 29.822 -3.639 -1.802 -0.025 CAR OAM 18 OAM CAS CAS C 0 1 Y N N 7.462 36.607 30.292 -4.719 -1.956 -0.814 CAS OAM 19 OAM NAT NAT N 0 1 Y N N 7.609 35.350 29.864 -5.310 -0.759 -0.946 NAT OAM 20 OAM CAU CAU C 0 1 Y N N 8.725 35.286 29.129 -4.640 0.130 -0.264 CAU OAM 21 OAM HAA HAA H 0 1 N N N 16.695 36.601 29.154 -0.784 4.155 -0.859 HAA OAM 22 OAM HAAA HAAA H 0 0 N N N 15.051 35.947 29.464 -0.584 4.116 0.909 HAAA OAM 23 OAM HAAB HAAB H 0 0 N N N 15.500 36.504 27.816 0.494 5.124 -0.086 HAAB OAM 24 OAM HAG HAG H 0 1 N N N 11.407 39.709 27.837 1.748 -0.426 2.503 HAG OAM 25 OAM HAJ HAJ H 0 1 N N N 9.385 43.387 30.023 2.314 -4.318 -0.690 HAJ OAM 26 OAM HAJA HAJA H 0 0 N N N 10.182 43.023 31.590 3.846 -3.579 -1.217 HAJA OAM 27 OAM HAJB HAJB H 0 0 N N N 10.954 44.159 30.432 3.713 -4.288 0.411 HAJB OAM 28 OAM HNAL HNAL H 0 0 N N N 12.566 42.913 31.643 2.653 -0.303 -2.343 HNAL OAM 29 OAM HNAA HNAA H 0 0 N N N 13.252 41.451 31.883 3.095 -1.921 -2.450 HNAA OAM 30 OAM HAN HAN H 0 1 N N N 12.447 38.224 27.548 0.005 0.594 1.925 HAN OAM 31 OAM HANA HANA H 0 0 N N N 13.286 36.716 28.134 -0.813 2.161 1.721 HANA OAM 32 OAM HAO HAO H 0 1 N N N 11.870 36.521 29.988 -1.788 1.374 -0.419 HAO OAM 33 OAM HAOA HAOA H 0 0 N N N 11.322 38.226 29.881 -0.970 -0.193 -0.215 HAOA OAM 34 OAM HAP HAP H 0 1 N N N 10.204 37.757 27.740 -2.208 -0.565 1.900 HAP OAM 35 OAM HAPA HAPA H 0 0 N N N 10.786 36.040 27.809 -3.027 1.003 1.697 HAPA OAM 36 OAM HAR HAR H 0 1 N N N 8.625 38.407 29.984 -2.946 -2.574 0.277 HAR OAM 37 OAM HAS HAS H 0 1 N N N 6.658 36.965 30.919 -5.051 -2.881 -1.262 HAS OAM 38 OAM HAU HAU H 0 1 N N N 9.135 34.411 28.647 -4.887 1.178 -0.184 HAU OAM 39 # 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 OAM CAA CAB SING N N 1 OAM CAB NAC DOUB Y N 2 OAM CAB NAM SING Y N 3 OAM NAC NAD SING Y N 4 OAM NAD CAE DOUB Y N 5 OAM CAE CAF SING Y N 6 OAM CAE NAM SING Y N 7 OAM CAF CAG SING Y N 8 OAM CAF CAK DOUB Y N 9 OAM CAG NAH DOUB Y N 10 OAM NAH NAI SING Y N 11 OAM NAI CAJ SING N N 12 OAM NAI CAK SING Y N 13 OAM CAK NAL SING N N 14 OAM NAM CAN SING N N 15 OAM CAN CAO SING N N 16 OAM CAO CAP SING N N 17 OAM CAP NAQ SING N N 18 OAM NAQ CAR SING Y N 19 OAM NAQ CAU SING Y N 20 OAM CAR CAS DOUB Y N 21 OAM CAS NAT SING Y N 22 OAM NAT CAU DOUB Y N 23 OAM CAA HAA SING N N 24 OAM CAA HAAA SING N N 25 OAM CAA HAAB SING N N 26 OAM CAG HAG SING N N 27 OAM CAJ HAJ SING N N 28 OAM CAJ HAJA SING N N 29 OAM CAJ HAJB SING N N 30 OAM NAL HNAL SING N N 31 OAM NAL HNAA SING N N 32 OAM CAN HAN SING N N 33 OAM CAN HANA SING N N 34 OAM CAO HAO SING N N 35 OAM CAO HAOA SING N N 36 OAM CAP HAP SING N N 37 OAM CAP HAPA SING N N 38 OAM CAR HAR SING N N 39 OAM CAS HAS SING N N 40 OAM CAU HAU SING N N 41 # 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 OAM SMILES ACDLabs 12.01 "n3cc(c1nnc(n1CCCn2ccnc2)C)c(N)n3C" OAM SMILES_CANONICAL CACTVS 3.370 "Cn1ncc(c1N)c2nnc(C)n2CCCn3ccnc3" OAM SMILES CACTVS 3.370 "Cn1ncc(c1N)c2nnc(C)n2CCCn3ccnc3" OAM SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "Cc1nnc(n1CCCn2ccnc2)c3cnn(c3N)C" OAM SMILES "OpenEye OEToolkits" 1.7.0 "Cc1nnc(n1CCCn2ccnc2)c3cnn(c3N)C" OAM InChI InChI 1.03 "InChI=1S/C13H18N8/c1-10-17-18-13(11-8-16-19(2)12(11)14)21(10)6-3-5-20-7-4-15-9-20/h4,7-9H,3,5-6,14H2,1-2H3" OAM InChIKey InChI 1.03 UZDLBPIOOFFHSD-UHFFFAOYSA-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 OAM "SYSTEMATIC NAME" ACDLabs 12.01 "4-{4-[3-(1H-imidazol-1-yl)propyl]-5-methyl-4H-1,2,4-triazol-3-yl}-1-methyl-1H-pyrazol-5-amine" OAM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "4-[4-(3-imidazol-1-ylpropyl)-5-methyl-1,2,4-triazol-3-yl]-2-methyl-pyrazol-3-amine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site OAM "Create component" 2010-12-14 PDBJ OAM "Modify aromatic_flag" 2011-06-04 RCSB OAM "Modify descriptor" 2011-06-04 RCSB #