data_M45 # _chem_comp.id M45 _chem_comp.name "~{N}-[(2~{S})-pyrrolidin-2-yl]-1~{H}-1,2,4-triazol-5-amine" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H11 N5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-10-03 _chem_comp.pdbx_modified_date 2020-02-28 _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 153.185 _chem_comp.one_letter_code ? _chem_comp.three_letter_code M45 _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 6T07 _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 M45 C10 C1 C 0 1 Y N N -0.567 2.190 3.516 3.505 0.160 -0.161 C10 M45 1 M45 C01 C2 C 0 1 N N N 1.356 -3.964 5.541 -3.491 0.382 0.438 C01 M45 2 M45 C02 C3 C 0 1 N N N 0.667 -3.896 4.170 -3.187 -0.916 -0.340 C02 M45 3 M45 C04 C4 C 0 1 N N S 0.949 -1.832 5.222 -1.087 -0.001 0.160 C04 M45 4 M45 C05 C5 C 0 1 N N N 0.989 -2.637 6.232 -2.109 0.984 0.767 C05 M45 5 M45 C07 C6 C 0 1 Y N N -0.142 0.375 4.577 1.342 0.290 -0.153 C07 M45 6 M45 N03 N1 N 0 1 N N N 0.250 -2.661 4.017 -1.835 -0.700 -0.916 N03 M45 7 M45 N06 N2 N 0 1 N N N 0.238 -0.577 5.589 0.053 0.728 -0.400 N06 M45 8 M45 N08 N3 N 0 1 Y N N -0.495 0.089 3.294 1.689 -0.781 0.591 N08 M45 9 M45 N09 N4 N 0 1 Y N N -0.758 1.210 2.686 3.092 -0.843 0.565 N09 M45 10 M45 N11 N5 N 0 1 Y N N -0.180 1.663 4.729 2.448 0.850 -0.595 N11 M45 11 M45 H1 H1 H 0 1 N N N -0.690 3.240 3.294 4.537 0.397 -0.374 H1 M45 12 M45 H2 H2 H 0 1 N N N 0.981 -4.820 6.121 -4.066 1.070 -0.182 H2 M45 13 M45 H3 H3 H 0 1 N N N 2.446 -4.051 5.423 -4.034 0.157 1.356 H3 M45 14 M45 H4 H4 H 0 1 N N N -0.186 -4.590 4.140 -3.180 -1.771 0.335 H4 M45 15 M45 H5 H5 H 0 1 N N N 1.380 -4.156 3.374 -3.921 -1.064 -1.133 H5 M45 16 M45 H6 H6 H 0 1 N N N 1.961 -1.569 4.881 -0.750 -0.712 0.914 H6 M45 17 M45 H7 H7 H 0 1 N N N 1.758 -2.335 6.959 -2.006 1.968 0.309 H7 M45 18 M45 H8 H8 H 0 1 N N N 0.013 -2.701 6.736 -1.974 1.053 1.847 H8 M45 19 M45 H9 H9 H 0 1 N N N 0.537 -2.300 3.129 -1.397 -1.578 -1.150 H9 M45 20 M45 H11 H11 H 0 1 N N N 0.830 -0.090 6.231 -0.095 1.517 -0.945 H11 M45 21 M45 H12 H12 H 0 1 N N N -0.544 -0.824 2.889 1.088 -1.391 1.048 H12 M45 22 # # 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 M45 N09 N08 SING Y N 1 M45 N09 C10 DOUB Y N 2 M45 N08 C07 SING Y N 3 M45 C10 N11 SING Y N 4 M45 N03 C02 SING N N 5 M45 N03 C04 SING N N 6 M45 C02 C01 SING N N 7 M45 C07 N11 DOUB Y N 8 M45 C07 N06 SING N N 9 M45 C04 N06 SING N N 10 M45 C04 C05 SING N N 11 M45 C01 C05 SING N N 12 M45 C10 H1 SING N N 13 M45 C01 H2 SING N N 14 M45 C01 H3 SING N N 15 M45 C02 H4 SING N N 16 M45 C02 H5 SING N N 17 M45 C04 H6 SING N N 18 M45 C05 H7 SING N N 19 M45 C05 H8 SING N N 20 M45 N03 H9 SING N N 21 M45 N06 H11 SING N N 22 M45 N08 H12 SING N N 23 # # 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 M45 InChI InChI 1.03 "InChI=1S/C6H11N5/c1-2-5(7-3-1)10-6-8-4-9-11-6/h4-5,7H,1-3H2,(H2,8,9,10,11)/t5-/m0/s1" M45 InChIKey InChI 1.03 WNMXGGSUOUEZIK-YFKPBYRVSA-N M45 SMILES_CANONICAL CACTVS 3.385 "C1CN[C@H](C1)Nc2[nH]ncn2" M45 SMILES CACTVS 3.385 "C1CN[CH](C1)Nc2[nH]ncn2" M45 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1nc([nH]n1)N[C@H]2CCCN2" M45 SMILES "OpenEye OEToolkits" 2.0.7 "c1nc([nH]n1)NC2CCCN2" # _pdbx_chem_comp_identifier.comp_id M45 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "~{N}-[(2~{S})-pyrrolidin-2-yl]-1~{H}-1,2,4-triazol-5-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 M45 "Create component" 2019-10-03 EBI M45 "Initial release" 2020-03-04 RCSB ##