data_4H1 # _chem_comp.id 4H1 _chem_comp.name "6-({[(1R,3S)-3-(aminomethyl)cyclohexyl]methyl}amino)pyridine-3-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H22 N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-03-18 _chem_comp.pdbx_modified_date 2016-03-11 _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 262.351 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4H1 _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 4YQO _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 4H1 C12 C1 C 0 1 Y N N -21.245 40.731 -8.475 3.290 1.164 -0.307 C12 4H1 1 4H1 C11 C2 C 0 1 Y N N -20.099 40.319 -9.114 1.956 0.887 -0.183 C11 4H1 2 4H1 C14 C3 C 0 1 Y N N -19.869 42.105 -7.060 3.745 -1.088 0.430 C14 4H1 3 4H1 C13 C4 C 0 1 Y N N -21.126 41.645 -7.411 4.215 0.155 0.002 C13 4H1 4 4H1 C10 C5 C 0 1 Y N N -18.856 40.814 -8.711 1.557 -0.378 0.245 C10 4H1 5 4H1 C16 C6 C 0 1 N N N -22.302 42.165 -6.667 5.664 0.404 -0.123 C16 4H1 6 4H1 C5 C7 C 0 1 N N N -18.329 42.053 -13.984 -3.853 -1.902 -0.492 C5 4H1 7 4H1 C4 C8 C 0 1 N N N -17.202 43.020 -13.780 -4.889 -0.795 -0.698 C4 4H1 8 4H1 C6 C9 C 0 1 N N N -18.168 40.813 -13.136 -2.450 -1.334 -0.715 C6 4H1 9 4H1 C19 C10 C 0 1 N N N -16.903 42.261 -11.515 -3.229 0.904 0.076 C19 4H1 10 4H1 C3 C11 C 0 1 N N S -17.163 43.489 -12.335 -4.632 0.336 0.299 C3 4H1 11 4H1 C7 C12 C 0 1 N N R -18.001 41.250 -11.692 -2.193 -0.203 0.282 C7 4H1 12 4H1 C2 C13 C 0 1 N N N -16.089 44.541 -12.076 -5.668 1.443 0.093 C2 4H1 13 4H1 C8 C14 C 0 1 N N N -17.682 40.064 -10.788 -0.789 0.364 0.060 C8 4H1 14 4H1 N15 N1 N 0 1 Y N N -18.751 41.704 -7.659 2.452 -1.314 0.531 N15 4H1 15 4H1 N17 N2 N 0 1 N N N -22.168 43.370 -5.930 6.544 -0.572 0.177 N17 4H1 16 4H1 N1 N3 N 0 1 N N N -16.004 45.642 -13.005 -7.005 0.930 0.423 N1 4H1 17 4H1 N9 N4 N 0 1 N N N -17.648 40.405 -9.370 0.208 -0.662 0.373 N9 4H1 18 4H1 O18 O1 O 0 1 N N N -23.380 41.587 -6.680 6.064 1.490 -0.497 O18 4H1 19 4H1 H1 H1 H 0 1 N N N -22.213 40.362 -8.782 3.624 2.135 -0.641 H1 4H1 20 4H1 H2 H2 H 0 1 N N N -20.160 39.612 -9.928 1.218 1.642 -0.413 H2 4H1 21 4H1 H3 H3 H 0 1 N N N -19.792 42.826 -6.259 4.447 -1.872 0.671 H3 4H1 22 4H1 H4 H4 H 0 1 N N N -19.274 42.547 -13.716 -3.931 -2.288 0.524 H4 4H1 23 4H1 H5 H5 H 0 1 N N N -18.357 41.758 -15.043 -4.036 -2.708 -1.202 H5 4H1 24 4H1 H6 H6 H 0 1 N N N -16.251 42.526 -14.027 -4.811 -0.409 -1.714 H6 4H1 25 4H1 H7 H7 H 0 1 N N N -17.346 43.889 -14.439 -5.889 -1.199 -0.539 H7 4H1 26 4H1 H8 H8 H 0 1 N N N -19.060 40.176 -13.233 -1.711 -2.123 -0.568 H8 4H1 27 4H1 H9 H9 H 0 1 N N N -17.280 40.251 -13.461 -2.371 -0.948 -1.731 H9 4H1 28 4H1 H10 H10 H 0 1 N N N -15.949 41.814 -11.830 -3.150 1.290 -0.940 H10 4H1 29 4H1 H11 H11 H 0 1 N N N -16.843 42.544 -10.454 -3.046 1.710 0.787 H11 4H1 30 4H1 H12 H12 H 0 1 N N N -18.145 43.906 -12.066 -4.711 -0.050 1.315 H12 4H1 31 4H1 H13 H13 H 0 1 N N N -18.947 41.698 -11.353 -2.271 -0.590 1.299 H13 4H1 32 4H1 H14 H14 H 0 1 N N N -15.116 44.028 -12.081 -5.433 2.287 0.742 H14 4H1 33 4H1 H15 H15 H 0 1 N N N -16.275 44.964 -11.078 -5.651 1.768 -0.947 H15 4H1 34 4H1 H16 H16 H 0 1 N N N -18.451 39.292 -10.942 -0.682 0.670 -0.981 H16 4H1 35 4H1 H17 H17 H 0 1 N N N -16.698 39.664 -11.073 -0.639 1.227 0.709 H17 4H1 36 4H1 H18 H18 H 0 1 N N N -22.950 43.739 -5.428 6.225 -1.438 0.475 H18 4H1 37 4H1 H19 H19 H 0 1 N N N -21.291 43.851 -5.913 7.497 -0.408 0.094 H19 4H1 38 4H1 H20 H20 H 0 1 N N N -15.266 46.257 -12.727 -7.029 0.563 1.363 H20 4H1 39 4H1 H21 H21 H 0 1 N N N -15.817 45.290 -13.922 -7.707 1.643 0.295 H21 4H1 40 4H1 H23 H23 H 0 1 N N N -17.311 39.598 -8.885 -0.077 -1.540 0.670 H23 4H1 41 # 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 4H1 C5 C4 SING N N 1 4H1 C5 C6 SING N N 2 4H1 C4 C3 SING N N 3 4H1 C6 C7 SING N N 4 4H1 N1 C2 SING N N 5 4H1 C3 C2 SING N N 6 4H1 C3 C19 SING N N 7 4H1 C7 C19 SING N N 8 4H1 C7 C8 SING N N 9 4H1 C8 N9 SING N N 10 4H1 N9 C10 SING N N 11 4H1 C11 C10 DOUB Y N 12 4H1 C11 C12 SING Y N 13 4H1 C10 N15 SING Y N 14 4H1 C12 C13 DOUB Y N 15 4H1 N15 C14 DOUB Y N 16 4H1 C13 C14 SING Y N 17 4H1 C13 C16 SING N N 18 4H1 O18 C16 DOUB N N 19 4H1 C16 N17 SING N N 20 4H1 C12 H1 SING N N 21 4H1 C11 H2 SING N N 22 4H1 C14 H3 SING N N 23 4H1 C5 H4 SING N N 24 4H1 C5 H5 SING N N 25 4H1 C4 H6 SING N N 26 4H1 C4 H7 SING N N 27 4H1 C6 H8 SING N N 28 4H1 C6 H9 SING N N 29 4H1 C19 H10 SING N N 30 4H1 C19 H11 SING N N 31 4H1 C3 H12 SING N N 32 4H1 C7 H13 SING N N 33 4H1 C2 H14 SING N N 34 4H1 C2 H15 SING N N 35 4H1 C8 H16 SING N N 36 4H1 C8 H17 SING N N 37 4H1 N17 H18 SING N N 38 4H1 N17 H19 SING N N 39 4H1 N1 H20 SING N N 40 4H1 N1 H21 SING N N 41 4H1 N9 H23 SING N N 42 # 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 4H1 SMILES ACDLabs 12.01 "c1c(cnc(c1)NCC2CCCC(C2)CN)C(N)=O" 4H1 InChI InChI 1.03 "InChI=1S/C14H22N4O/c15-7-10-2-1-3-11(6-10)8-17-13-5-4-12(9-18-13)14(16)19/h4-5,9-11H,1-3,6-8,15H2,(H2,16,19)(H,17,18)/t10-,11+/m0/s1" 4H1 InChIKey InChI 1.03 UUTSJGSKPMLQOF-WDEREUQCSA-N 4H1 SMILES_CANONICAL CACTVS 3.385 "NC[C@H]1CCC[C@@H](CNc2ccc(cn2)C(N)=O)C1" 4H1 SMILES CACTVS 3.385 "NC[CH]1CCC[CH](CNc2ccc(cn2)C(N)=O)C1" 4H1 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(ncc1C(=O)N)NC[C@@H]2CCC[C@@H](C2)CN" 4H1 SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(ncc1C(=O)N)NCC2CCCC(C2)CN" # 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 4H1 "SYSTEMATIC NAME" ACDLabs 12.01 "6-({[(1R,3S)-3-(aminomethyl)cyclohexyl]methyl}amino)pyridine-3-carboxamide" 4H1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "6-[[(1R,3S)-3-(aminomethyl)cyclohexyl]methylamino]pyridine-3-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4H1 "Create component" 2015-03-18 RCSB 4H1 "Initial release" 2016-03-16 RCSB #