data_4V4 # _chem_comp.id 4V4 _chem_comp.name "N1-(3-(2-(6-Amino-4-methylpyridin-2-yl)ethyl)phenyl)-N1,N2-dimethylethane-1,2-diamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H26 N4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-03-23 _chem_comp.pdbx_modified_date 2015-06-19 _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 298.426 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4V4 _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 4UGZ _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 4V4 N01 N01 N 0 1 Y N N 13.121 -0.112 23.825 -3.659 -1.071 0.158 N01 4V4 1 4V4 C02 C02 C 0 1 Y N N 14.385 0.014 23.361 -4.896 -1.474 0.405 C02 4V4 2 4V4 N02 N02 N 0 1 N N N 15.366 -0.724 23.943 -5.119 -2.765 0.871 N02 4V4 3 4V4 C03 C03 C 0 1 Y N N 14.661 0.890 22.299 -5.974 -0.618 0.201 C03 4V4 4 4V4 C04 C04 C 0 1 Y N N 13.624 1.624 21.722 -5.737 0.663 -0.263 C04 4V4 5 4V4 C05 C05 C 0 1 Y N N 12.330 1.471 22.212 -4.426 1.047 -0.509 C05 4V4 6 4V4 C06 C06 C 0 1 Y N N 12.097 0.590 23.273 -3.404 0.146 -0.285 C06 4V4 7 4V4 C07 C07 C 0 1 N N N 13.897 2.576 20.580 -6.877 1.620 -0.496 C07 4V4 8 4V4 C08 C08 C 0 1 N N N 10.696 0.396 23.821 -1.979 0.557 -0.550 C08 4V4 9 4V4 C09 C09 C 0 1 N N N 10.482 1.228 25.074 -1.140 0.333 0.710 C09 4V4 10 4V4 C11 C11 C 0 1 Y N N 9.992 2.609 24.691 0.285 0.744 0.444 C11 4V4 11 4V4 C12 C12 C 0 1 Y N N 10.903 3.572 24.262 0.686 2.044 0.689 C12 4V4 12 4V4 C13 C13 C 0 1 Y N N 10.467 4.844 23.903 1.993 2.426 0.447 C13 4V4 13 4V4 C14 C14 C 0 1 Y N N 9.111 5.138 23.985 2.903 1.508 -0.039 C14 4V4 14 4V4 C15 C15 C 0 1 Y N N 8.192 4.183 24.418 2.504 0.200 -0.286 C15 4V4 15 4V4 C16 C16 C 0 1 Y N N 8.634 2.914 24.769 1.191 -0.181 -0.038 C16 4V4 16 4V4 C17 C17 C 0 1 N N N 6.354 5.784 23.939 2.999 -2.109 -1.039 C17 4V4 17 4V4 N17 N17 N 0 1 N N N 6.826 4.509 24.486 3.421 -0.730 -0.779 N17 4V4 18 4V4 C18 C18 C 0 1 N N N 5.882 3.589 25.107 4.806 -0.328 -1.036 C18 4V4 19 4V4 C19 C19 C 0 1 N N N 5.204 4.387 26.218 5.644 -0.551 0.224 C19 4V4 20 4V4 N20 N20 N 0 1 N N N 5.854 4.192 27.502 7.033 -0.148 -0.033 N20 4V4 21 4V4 C21 C21 C 0 1 N N N 5.268 3.270 28.462 7.870 -0.349 1.158 C21 4V4 22 4V4 HN02 HN02 H 0 0 N N N 14.974 -1.283 24.673 -4.371 -3.365 1.014 HN02 4V4 23 4V4 HN0A HN0A H 0 0 N N N 15.787 -1.318 23.258 -6.023 -3.065 1.053 HN0A 4V4 24 4V4 H03 H03 H 0 1 N N N 15.671 0.995 21.931 -6.982 -0.950 0.403 H03 4V4 25 4V4 H05 H05 H 0 1 N N N 11.513 2.028 21.777 -4.207 2.040 -0.872 H05 4V4 26 4V4 H07 H07 H 0 1 N N N 13.798 2.041 19.624 -7.069 2.186 0.415 H07 4V4 27 4V4 H07A H07A H 0 0 N N N 13.174 3.405 20.613 -6.616 2.306 -1.302 H07A 4V4 28 4V4 H07B H07B H 0 0 N N N 14.918 2.976 20.672 -7.771 1.061 -0.771 H07B 4V4 29 4V4 H08 H08 H 0 1 N N N 9.965 0.701 23.057 -1.574 -0.041 -1.367 H08 4V4 30 4V4 H08A H08A H 0 0 N N N 10.549 -0.666 24.065 -1.949 1.612 -0.823 H08A 4V4 31 4V4 H09 H09 H 0 1 N N N 9.733 0.739 25.715 -1.545 0.930 1.526 H09 4V4 32 4V4 H09A H09A H 0 0 N N N 11.432 1.316 25.622 -1.169 -0.722 0.982 H09A 4V4 33 4V4 H12 H12 H 0 1 N N N 11.954 3.330 24.208 -0.024 2.764 1.069 H12 4V4 34 4V4 H13 H13 H 0 1 N N N 11.171 5.591 23.566 2.303 3.443 0.639 H13 4V4 35 4V4 H14 H14 H 0 1 N N N 8.763 6.123 23.709 3.923 1.807 -0.228 H14 4V4 36 4V4 H16 H16 H 0 1 N N N 7.929 2.167 25.101 0.879 -1.197 -0.225 H16 4V4 37 4V4 H17 H17 H 0 1 N N N 5.266 5.864 24.081 2.640 -2.191 -2.065 H17 4V4 38 4V4 H17A H17A H 0 0 N N N 6.854 6.614 24.460 3.844 -2.781 -0.894 H17A 4V4 39 4V4 H17B H17B H 0 0 N N N 6.588 5.831 22.865 2.197 -2.379 -0.351 H17B 4V4 40 4V4 H18 H18 H 0 1 N N N 5.139 3.246 24.372 5.212 -0.924 -1.853 H18 4V4 41 4V4 H18A H18A H 0 0 N N N 6.411 2.720 25.526 4.834 0.727 -1.308 H18A 4V4 42 4V4 H19 H19 H 0 1 N N N 5.240 5.456 25.960 5.239 0.045 1.041 H19 4V4 43 4V4 H19A H19A H 0 0 N N N 4.155 4.064 26.298 5.617 -1.607 0.496 H19A 4V4 44 4V4 HN20 HN20 H 0 0 N N N 6.781 3.867 27.314 7.412 -0.641 -0.828 HN20 4V4 45 4V4 H21 H21 H 0 1 N N N 5.886 3.246 29.372 8.892 -0.043 0.939 H21 4V4 46 4V4 H21A H21A H 0 0 N N N 4.252 3.604 28.718 7.479 0.249 1.981 H21A 4V4 47 4V4 H21B H21B H 0 0 N N N 5.223 2.263 28.022 7.858 -1.403 1.436 H21B 4V4 48 # 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 4V4 N01 C02 DOUB Y N 1 4V4 N01 C06 SING Y N 2 4V4 C02 N02 SING N N 3 4V4 C02 C03 SING Y N 4 4V4 C03 C04 DOUB Y N 5 4V4 C04 C05 SING Y N 6 4V4 C04 C07 SING N N 7 4V4 C05 C06 DOUB Y N 8 4V4 C06 C08 SING N N 9 4V4 C08 C09 SING N N 10 4V4 C09 C11 SING N N 11 4V4 C11 C12 DOUB Y N 12 4V4 C11 C16 SING Y N 13 4V4 C12 C13 SING Y N 14 4V4 C13 C14 DOUB Y N 15 4V4 C14 C15 SING Y N 16 4V4 C15 C16 DOUB Y N 17 4V4 C15 N17 SING N N 18 4V4 C17 N17 SING N N 19 4V4 N17 C18 SING N N 20 4V4 C18 C19 SING N N 21 4V4 C19 N20 SING N N 22 4V4 N20 C21 SING N N 23 4V4 N02 HN02 SING N N 24 4V4 N02 HN0A SING N N 25 4V4 C03 H03 SING N N 26 4V4 C05 H05 SING N N 27 4V4 C07 H07 SING N N 28 4V4 C07 H07A SING N N 29 4V4 C07 H07B SING N N 30 4V4 C08 H08 SING N N 31 4V4 C08 H08A SING N N 32 4V4 C09 H09 SING N N 33 4V4 C09 H09A SING N N 34 4V4 C12 H12 SING N N 35 4V4 C13 H13 SING N N 36 4V4 C14 H14 SING N N 37 4V4 C16 H16 SING N N 38 4V4 C17 H17 SING N N 39 4V4 C17 H17A SING N N 40 4V4 C17 H17B SING N N 41 4V4 C18 H18 SING N N 42 4V4 C18 H18A SING N N 43 4V4 C19 H19 SING N N 44 4V4 C19 H19A SING N N 45 4V4 N20 HN20 SING N N 46 4V4 C21 H21 SING N N 47 4V4 C21 H21A SING N N 48 4V4 C21 H21B SING N N 49 # 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 4V4 InChI InChI 1.03 "InChI=1S/C18H26N4/c1-14-11-16(21-18(19)12-14)8-7-15-5-4-6-17(13-15)22(3)10-9-20-2/h4-6,11-13,20H,7-10H2,1-3H3,(H2,19,21)" 4V4 InChIKey InChI 1.03 MIKRWQRFDGLBCF-UHFFFAOYSA-N 4V4 SMILES_CANONICAL CACTVS 3.385 "CNCCN(C)c1cccc(CCc2cc(C)cc(N)n2)c1" 4V4 SMILES CACTVS 3.385 "CNCCN(C)c1cccc(CCc2cc(C)cc(N)n2)c1" 4V4 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1cc(nc(c1)N)CCc2cccc(c2)N(C)CCNC" 4V4 SMILES "OpenEye OEToolkits" 1.7.6 "Cc1cc(nc(c1)N)CCc2cccc(c2)N(C)CCNC" # 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 4V4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N'-[3-[2-(6-azanyl-4-methyl-pyridin-2-yl)ethyl]phenyl]-N,N'-dimethyl-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 4V4 "Create component" 2015-03-23 EBI 4V4 "Modify name" 2015-03-31 EBI 4V4 "Initial release" 2015-06-24 RCSB #