data_JI2 # _chem_comp.id JI2 _chem_comp.name "N-{(3S,4S)-4-[(6-aminopyridin-2-yl)methyl]pyrrolidin-3-yl}ethane-1,2-diamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H21 N5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ;(+-)-N1-{cis-4'-[(6"-aminopyridin-2"-yl)methyl]pyrrolidin-3'-yl}ethane-1,2-diamine ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-10-23 _chem_comp.pdbx_modified_date 2021-03-13 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 235.329 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JI2 _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 3B3N _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 JI2 C6 C6 C 0 1 Y N N 14.791 0.048 23.271 -3.773 -0.008 -0.319 C6 JI2 1 JI2 N6 N6 N 0 1 N N N 15.647 -0.847 23.742 -4.606 -1.054 -0.699 N6 JI2 2 JI2 C5 C5 C 0 1 Y N N 15.161 0.921 22.184 -4.328 1.188 0.124 C5 JI2 3 JI2 C4 C4 C 0 1 Y N N 14.190 1.885 21.711 -3.488 2.221 0.500 C4 JI2 4 JI2 C3 C3 C 0 1 Y N N 12.867 1.976 22.314 -2.116 2.022 0.419 C3 JI2 5 JI2 C2 C2 C 0 1 Y N N 12.571 1.064 23.399 -1.634 0.809 -0.030 C2 JI2 6 JI2 N1 N1 N 0 1 Y N N 13.530 0.153 23.823 -2.460 -0.161 -0.377 N1 JI2 7 JI2 "N1'" "N1'" N 0 1 N N N 10.086 -1.808 24.780 0.674 -2.968 0.192 "N1'" JI2 8 JI2 "C2'" "C2'" C 0 1 N N N 9.125 -0.816 25.382 1.954 -2.251 -0.038 "C2'" JI2 9 JI2 "C3'" "C3'" C 0 1 N N S 8.780 0.115 24.178 1.759 -0.879 0.642 "C3'" JI2 10 JI2 "C4'" "C4'" C 0 1 N N S 10.100 0.170 23.388 0.232 -0.663 0.678 "C4'" JI2 11 JI2 "C5'" "C5'" C 0 1 N N N 10.488 -1.336 23.424 -0.367 -1.923 0.016 "C5'" JI2 12 JI2 C7 C7 C 0 1 N N N 11.187 1.079 24.112 -0.146 0.587 -0.120 C7 JI2 13 JI2 N8 N8 N 0 1 N N N 8.355 1.425 24.687 2.406 0.178 -0.147 N8 JI2 14 JI2 C9 C9 C 0 1 N N N 6.905 1.606 24.961 3.822 0.315 0.217 C9 JI2 15 JI2 C10 C10 C 0 1 N N N 6.640 2.966 25.572 4.460 1.423 -0.624 C10 JI2 16 JI2 N11 N11 N 0 1 N N N 7.014 3.997 24.566 5.877 1.560 -0.259 N11 JI2 17 JI2 HN61 1HN6 H 0 0 N N N 15.863 -1.511 23.026 -4.223 -1.892 -1.005 HN61 JI2 18 JI2 HN62 2HN6 H 0 0 N N N 16.486 -0.386 24.032 -5.569 -0.947 -0.658 HN62 JI2 19 JI2 H5 H5 H 0 1 N N N 16.140 0.857 21.733 -5.400 1.309 0.174 H5 JI2 20 JI2 H4 H4 H 0 1 N N N 14.451 2.547 20.898 -3.890 3.161 0.847 H4 JI2 21 JI2 H3 H3 H 0 1 N N N 12.138 2.693 21.967 -1.433 2.808 0.704 H3 JI2 22 JI2 "HN1'" "HN1'" H 0 0 N N N 9.643 -2.702 24.707 0.640 -3.359 1.122 "HN1'" JI2 23 JI2 "H2'1" "1H2'" H 0 0 N N N 9.585 -0.256 26.210 2.780 -2.791 0.425 "H2'1" JI2 24 JI2 "H2'2" "2H2'" H 0 0 N N N 8.238 -1.291 25.827 2.134 -2.126 -1.106 "H2'2" JI2 25 JI2 "H3'" "H3'" H 0 1 N N N 7.952 -0.233 23.543 2.164 -0.897 1.654 "H3'" JI2 26 JI2 "H4'" "H4'" H 0 1 N N N 10.024 0.609 22.382 -0.115 -0.574 1.707 "H4'" JI2 27 JI2 "H5'1" "1H5'" H 0 0 N N N 9.960 -1.897 22.639 -0.552 -1.744 -1.043 "H5'1" JI2 28 JI2 "H5'2" "2H5'" H 0 0 N N N 11.562 -1.488 23.238 -1.288 -2.215 0.520 "H5'2" JI2 29 JI2 H71 1H7 H 0 1 N N N 10.817 2.115 24.125 0.138 0.452 -1.163 H71 JI2 30 JI2 H72 2H7 H 0 1 N N N 11.334 0.674 25.124 0.375 1.452 0.291 H72 JI2 31 JI2 HN8 HN8 H 0 1 N N N 8.837 1.574 25.551 2.302 0.006 -1.136 HN8 JI2 32 JI2 H91 1H9 H 0 1 N N N 6.348 1.522 24.016 3.902 0.569 1.274 H91 JI2 33 JI2 H92 2H9 H 0 1 N N N 6.579 0.830 25.670 4.338 -0.627 0.030 H92 JI2 34 JI2 H101 1H10 H 0 0 N N N 7.242 3.093 26.484 4.380 1.168 -1.680 H101 JI2 35 JI2 H102 2H10 H 0 0 N N N 5.579 3.064 25.845 3.944 2.364 -0.436 H102 JI2 36 JI2 H111 1H11 H 0 0 N N N 7.098 4.887 25.015 6.321 2.286 -0.801 H111 JI2 37 JI2 H112 2H11 H 0 0 N N N 7.888 3.752 24.147 5.981 1.732 0.730 H112 JI2 38 # # 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 JI2 C4 C5 DOUB Y N 1 JI2 C4 C3 SING Y N 2 JI2 C5 C6 SING Y N 3 JI2 C3 C2 DOUB Y N 4 JI2 C6 N6 SING N N 5 JI2 C6 N1 DOUB Y N 6 JI2 "C4'" "C5'" SING N N 7 JI2 "C4'" C7 SING N N 8 JI2 "C4'" "C3'" SING N N 9 JI2 C2 N1 SING Y N 10 JI2 C2 C7 SING N N 11 JI2 "C5'" "N1'" SING N N 12 JI2 "C3'" N8 SING N N 13 JI2 "C3'" "C2'" SING N N 14 JI2 N11 C10 SING N N 15 JI2 N8 C9 SING N N 16 JI2 "N1'" "C2'" SING N N 17 JI2 C9 C10 SING N N 18 JI2 N6 HN61 SING N N 19 JI2 N6 HN62 SING N N 20 JI2 C5 H5 SING N N 21 JI2 C4 H4 SING N N 22 JI2 C3 H3 SING N N 23 JI2 "N1'" "HN1'" SING N N 24 JI2 "C2'" "H2'1" SING N N 25 JI2 "C2'" "H2'2" SING N N 26 JI2 "C3'" "H3'" SING N N 27 JI2 "C4'" "H4'" SING N N 28 JI2 "C5'" "H5'1" SING N N 29 JI2 "C5'" "H5'2" SING N N 30 JI2 C7 H71 SING N N 31 JI2 C7 H72 SING N N 32 JI2 N8 HN8 SING N N 33 JI2 C9 H91 SING N N 34 JI2 C9 H92 SING N N 35 JI2 C10 H101 SING N N 36 JI2 C10 H102 SING N N 37 JI2 N11 H111 SING N N 38 JI2 N11 H112 SING N N 39 # # 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 JI2 SMILES ACDLabs 10.04 "n1c(N)cccc1CC2CNCC2NCCN" JI2 SMILES_CANONICAL CACTVS 3.341 "NCCN[C@@H]1CNC[C@@H]1Cc2cccc(N)n2" JI2 SMILES CACTVS 3.341 "NCCN[CH]1CNC[CH]1Cc2cccc(N)n2" JI2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(nc(c1)N)C[C@H]2CNC[C@H]2NCCN" JI2 SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(nc(c1)N)CC2CNCC2NCCN" JI2 InChI InChI 1.03 "InChI=1S/C12H21N5/c13-4-5-16-11-8-15-7-9(11)6-10-2-1-3-12(14)17-10/h1-3,9,11,15-16H,4-8,13H2,(H2,14,17)/t9-,11+/m0/s1" JI2 InChIKey InChI 1.03 BETYXZSFUFTOLC-GXSJLCMTSA-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 JI2 "SYSTEMATIC NAME" ACDLabs 10.04 "N-{(3S,4S)-4-[(6-aminopyridin-2-yl)methyl]pyrrolidin-3-yl}ethane-1,2-diamine" JI2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-[(3S,4S)-4-[(6-aminopyridin-2-yl)methyl]pyrrolidin-3-yl]ethane-1,2-diamine" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site JI2 "Create component" 2007-10-23 RCSB JI2 "Modify aromatic_flag" 2011-06-04 RCSB JI2 "Modify descriptor" 2011-06-04 RCSB JI2 "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id JI2 _pdbx_chem_comp_synonyms.name ;(+-)-N1-{cis-4'-[(6"-aminopyridin-2"-yl)methyl]pyrrolidin-3'-yl}ethane-1,2-diamine ; _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##