data_JI7 # _chem_comp.id JI7 _chem_comp.name "N-{(3R,4S)-4-[(6-amino-4-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}-N'-(3-chlorobenzyl)ethane-1,2-diamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H28 Cl N5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ;(+-)-N1-{trans-4'-[(6"-amino-4"-methylpyridin-2"-yl)methyl]pyrrolidin-3'-yl}-N2-(3'-chlorobenzyl)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 373.923 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JI7 _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 3B3P _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 JI7 C5 C5 C 0 1 Y N N 10.594 -0.077 59.946 7.430 1.247 -0.256 C5 JI7 1 JI7 C4 C4 C 0 1 Y N N 11.075 1.202 60.334 6.464 2.226 -0.110 C4 JI7 2 JI7 C3 C3 C 0 1 Y N N 12.153 1.767 59.590 5.183 1.842 0.262 C3 JI7 3 JI7 C2 C2 C 0 1 Y N N 12.701 1.045 58.508 4.912 0.505 0.475 C2 JI7 4 JI7 N1 N1 N 0 1 Y N N 12.217 -0.191 58.155 5.854 -0.407 0.330 N1 JI7 5 JI7 C6 C6 C 0 1 Y N N 11.194 -0.759 58.835 7.086 -0.082 -0.030 C6 JI7 6 JI7 C7 C7 C 0 1 N N N 13.835 1.530 57.636 3.523 0.083 0.880 C7 JI7 7 JI7 "C4'" "C4'" C 0 1 N N S 15.282 1.378 58.172 3.005 -0.971 -0.101 "C4'" JI7 8 JI7 "C3'" "C3'" C 0 1 N N R 16.283 1.884 57.094 1.559 -1.379 0.265 "C3'" JI7 9 JI7 "C2'" "C2'" C 0 1 N N N 16.879 0.566 56.508 1.555 -2.907 0.008 "C2'" JI7 10 JI7 "N1'" "N1'" N 0 1 N N N 16.099 -0.532 57.077 2.905 -3.332 0.460 "N1'" JI7 11 JI7 "C5'" "C5'" C 0 1 N N N 15.747 -0.069 58.420 3.831 -2.266 0.021 "C5'" JI7 12 JI7 N8 N8 N 0 1 N N N 17.319 2.777 57.669 0.592 -0.702 -0.609 N8 JI7 13 JI7 C9 C9 C 0 1 N N N 17.081 4.214 57.413 -0.718 -0.586 0.046 C9 JI7 14 JI7 C10 C10 C 0 1 N N N 17.231 4.581 55.921 -1.697 0.123 -0.892 C10 JI7 15 JI7 N11 N11 N 0 1 N N N 18.346 5.517 55.703 -3.006 0.239 -0.237 N11 JI7 16 JI7 C12 C12 C 0 1 N N N 19.141 5.101 54.545 -3.974 0.916 -1.110 C12 JI7 17 JI7 C26 C26 C 0 1 Y N N 20.308 6.029 54.251 -5.302 1.017 -0.406 C26 JI7 18 JI7 C25 C25 C 0 1 Y N N 21.661 5.560 54.262 -5.587 2.120 0.377 C25 JI7 19 JI7 C24 C24 C 0 1 Y N N 22.741 6.443 53.958 -6.805 2.213 1.024 C24 JI7 20 JI7 C23 C23 C 0 1 Y N N 22.481 7.803 53.641 -7.739 1.203 0.888 C23 JI7 21 JI7 C22 C22 C 0 1 Y N N 21.131 8.285 53.636 -7.455 0.099 0.105 C22 JI7 22 JI7 C21 C21 C 0 1 Y N N 20.057 7.401 53.939 -6.237 0.009 -0.547 C21 JI7 23 JI7 CL CL CL 0 0 N N N 20.796 9.934 53.270 -8.627 -1.170 -0.066 CL JI7 24 JI7 C8 C8 C 0 1 N N N 10.478 1.946 61.495 6.795 3.676 -0.350 C8 JI7 25 JI7 N6 N6 N 0 1 N N N 10.707 -1.987 58.485 8.047 -1.076 -0.172 N6 JI7 26 JI7 H5 H5 H 0 1 N N N 9.779 -0.535 60.486 8.437 1.510 -0.545 H5 JI7 27 JI7 H3 H3 H 0 1 N N N 12.546 2.738 59.852 4.406 2.582 0.384 H3 JI7 28 JI7 H71 1H7 H 0 1 N N N 13.670 2.605 57.471 3.550 -0.338 1.885 H71 JI7 29 JI7 H72 2H7 H 0 1 N N N 13.798 0.886 56.745 2.861 0.949 0.865 H72 JI7 30 JI7 "H4'" "H4'" H 0 1 N N N 15.269 1.936 59.120 3.046 -0.591 -1.121 "H4'" JI7 31 JI7 "H3'" "H3'" H 0 1 N N N 15.805 2.506 56.322 1.350 -1.161 1.312 "H3'" JI7 32 JI7 "H2'1" "1H2'" H 0 0 N N N 17.939 0.468 56.783 0.780 -3.395 0.600 "H2'1" JI7 33 JI7 "H2'2" "2H2'" H 0 0 N N N 16.826 0.562 55.409 1.420 -3.118 -1.053 "H2'2" JI7 34 JI7 "HN1'" "HN1'" H 0 0 N N N 15.281 -0.716 56.532 2.932 -3.444 1.462 "HN1'" JI7 35 JI7 "H5'1" "1H5'" H 0 0 N N N 14.950 -0.682 58.867 4.261 -2.523 -0.947 "H5'1" JI7 36 JI7 "H5'2" "2H5'" H 0 0 N N N 16.581 -0.139 59.134 4.622 -2.133 0.758 "H5'2" JI7 37 JI7 HN8 HN8 H 0 1 N N N 17.333 2.637 58.659 0.934 0.202 -0.896 HN8 JI7 38 JI7 H91 1H9 H 0 1 N N N 17.813 4.797 57.991 -1.096 -1.581 0.282 H91 JI7 39 JI7 H92 2H9 H 0 1 N N N 16.048 4.442 57.713 -0.614 -0.009 0.966 H92 JI7 40 JI7 H101 1H10 H 0 0 N N N 16.299 5.054 55.577 -1.319 1.117 -1.128 H101 JI7 41 JI7 H102 2H10 H 0 0 N N N 17.439 3.659 55.358 -1.801 -0.454 -1.811 H102 JI7 42 JI7 HN11 HN11 H 0 0 N N N 18.929 5.528 56.515 -2.926 0.714 0.650 HN11 JI7 43 JI7 H121 1H12 H 0 0 N N N 18.483 5.087 53.664 -3.612 1.916 -1.348 H121 JI7 44 JI7 H122 2H12 H 0 0 N N N 19.560 4.110 54.774 -4.094 0.345 -2.031 H122 JI7 45 JI7 H25 H25 H 0 1 N N N 21.867 4.527 54.503 -4.858 2.909 0.484 H25 JI7 46 JI7 H24 H24 H 0 1 N N N 23.757 6.076 53.969 -7.027 3.075 1.635 H24 JI7 47 JI7 H23 H23 H 0 1 N N N 23.296 8.471 53.405 -8.691 1.276 1.393 H23 JI7 48 JI7 H21 H21 H 0 1 N N N 19.042 7.771 53.933 -6.015 -0.853 -1.159 H21 JI7 49 JI7 H81 1H8 H 0 1 N N N 10.332 1.255 62.338 6.619 3.921 -1.398 H81 JI7 50 JI7 H82 2H8 H 0 1 N N N 11.157 2.757 61.799 6.163 4.302 0.280 H82 JI7 51 JI7 H83 3H8 H 0 1 N N N 9.508 2.371 61.198 7.842 3.855 -0.107 H83 JI7 52 JI7 HN61 1HN6 H 0 0 N N N 10.588 -2.029 57.493 7.814 -2.003 -0.007 HN61 JI7 53 JI7 HN62 2HN6 H 0 0 N N N 11.351 -2.695 58.773 8.951 -0.843 -0.435 HN62 JI7 54 # # 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 JI7 CL C22 SING N N 1 JI7 C22 C23 DOUB Y N 2 JI7 C22 C21 SING Y N 3 JI7 C23 C24 SING Y N 4 JI7 C21 C26 DOUB Y N 5 JI7 C24 C25 DOUB Y N 6 JI7 C26 C25 SING Y N 7 JI7 C26 C12 SING N N 8 JI7 C12 N11 SING N N 9 JI7 N11 C10 SING N N 10 JI7 C10 C9 SING N N 11 JI7 "C2'" "N1'" SING N N 12 JI7 "C2'" "C3'" SING N N 13 JI7 "N1'" "C5'" SING N N 14 JI7 "C3'" N8 SING N N 15 JI7 "C3'" "C4'" SING N N 16 JI7 C9 N8 SING N N 17 JI7 C7 "C4'" SING N N 18 JI7 C7 C2 SING N N 19 JI7 N1 C2 DOUB Y N 20 JI7 N1 C6 SING Y N 21 JI7 "C4'" "C5'" SING N N 22 JI7 N6 C6 SING N N 23 JI7 C2 C3 SING Y N 24 JI7 C6 C5 DOUB Y N 25 JI7 C3 C4 DOUB Y N 26 JI7 C5 C4 SING Y N 27 JI7 C4 C8 SING N N 28 JI7 C5 H5 SING N N 29 JI7 C3 H3 SING N N 30 JI7 C7 H71 SING N N 31 JI7 C7 H72 SING N N 32 JI7 "C4'" "H4'" SING N N 33 JI7 "C3'" "H3'" SING N N 34 JI7 "C2'" "H2'1" SING N N 35 JI7 "C2'" "H2'2" SING N N 36 JI7 "N1'" "HN1'" SING N N 37 JI7 "C5'" "H5'1" SING N N 38 JI7 "C5'" "H5'2" SING N N 39 JI7 N8 HN8 SING N N 40 JI7 C9 H91 SING N N 41 JI7 C9 H92 SING N N 42 JI7 C10 H101 SING N N 43 JI7 C10 H102 SING N N 44 JI7 N11 HN11 SING N N 45 JI7 C12 H121 SING N N 46 JI7 C12 H122 SING N N 47 JI7 C25 H25 SING N N 48 JI7 C24 H24 SING N N 49 JI7 C23 H23 SING N N 50 JI7 C21 H21 SING N N 51 JI7 C8 H81 SING N N 52 JI7 C8 H82 SING N N 53 JI7 C8 H83 SING N N 54 JI7 N6 HN61 SING N N 55 JI7 N6 HN62 SING N N 56 # # 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 JI7 SMILES ACDLabs 10.04 "Clc1cccc(c1)CNCCNC2C(CNC2)Cc3nc(N)cc(c3)C" JI7 SMILES_CANONICAL CACTVS 3.341 "Cc1cc(N)nc(C[C@H]2CNC[C@@H]2NCCNCc3cccc(Cl)c3)c1" JI7 SMILES CACTVS 3.341 "Cc1cc(N)nc(C[CH]2CNC[CH]2NCCNCc3cccc(Cl)c3)c1" JI7 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1cc(nc(c1)N)C[C@H]2CNC[C@@H]2NCCNCc3cccc(c3)Cl" JI7 SMILES "OpenEye OEToolkits" 1.5.0 "Cc1cc(nc(c1)N)CC2CNCC2NCCNCc3cccc(c3)Cl" JI7 InChI InChI 1.03 "InChI=1S/C20H28ClN5/c1-14-7-18(26-20(22)8-14)10-16-12-24-13-19(16)25-6-5-23-11-15-3-2-4-17(21)9-15/h2-4,7-9,16,19,23-25H,5-6,10-13H2,1H3,(H2,22,26)/t16-,19-/m0/s1" JI7 InChIKey InChI 1.03 VWCMAGONQJHIJZ-LPHOPBHVSA-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 JI7 "SYSTEMATIC NAME" ACDLabs 10.04 "N-{(3R,4S)-4-[(6-amino-4-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}-N'-(3-chlorobenzyl)ethane-1,2-diamine" JI7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-[(3R,4S)-4-[(6-amino-4-methyl-pyridin-2-yl)methyl]pyrrolidin-3-yl]-N'-[(3-chlorophenyl)methyl]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 JI7 "Create component" 2007-10-23 RCSB JI7 "Modify aromatic_flag" 2011-06-04 RCSB JI7 "Modify descriptor" 2011-06-04 RCSB JI7 "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id JI7 _pdbx_chem_comp_synonyms.name ;(+-)-N1-{trans-4'-[(6"-amino-4"-methylpyridin-2"-yl)methyl]pyrrolidin-3'-yl}-N2-(3'-chlorobenzyl)ethane-1,2-diamine ; _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##