data_3D6 # _chem_comp.id 3D6 _chem_comp.name "N~2~-[4-(pyridin-3-yl)benzyl]-L-lysinamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H24 N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-07-28 _chem_comp.pdbx_modified_date 2015-05-08 _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 312.409 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3D6 _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 4U5L _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 3D6 C10 C1 C 0 1 N N N 2.237 37.788 11.405 0.949 1.294 1.105 C10 3D6 1 3D6 C13 C2 C 0 1 Y N N 1.328 34.498 13.145 -2.586 1.336 -0.216 C13 3D6 2 3D6 C15 C3 C 0 1 Y N N -0.013 32.469 12.349 -4.464 -0.296 -0.050 C15 3D6 3 3D6 C17 C4 C 0 1 Y N N 0.158 30.222 13.132 -6.597 0.106 -1.048 C17 3D6 4 3D6 C20 C5 C 0 1 Y N N -1.277 32.181 11.838 -4.955 -1.519 0.403 C20 3D6 5 3D6 C21 C6 C 0 1 Y N N 0.377 34.488 10.927 -2.238 -0.723 0.989 C21 3D6 6 3D6 C22 C7 C 0 1 Y N N 0.911 35.743 10.712 -0.941 -0.338 1.261 C22 3D6 7 3D6 N01 N1 N 0 1 N N N 3.258 40.331 7.905 4.679 3.180 -0.083 N01 3D6 8 3D6 C02 C8 C 0 1 N N N 3.426 39.719 9.221 3.464 2.611 -0.215 C02 3D6 9 3D6 C03 C9 C 0 1 N N S 3.565 38.182 9.344 3.229 1.211 0.293 C03 3D6 10 3D6 C04 C10 C 0 1 N N N 2.503 37.475 8.477 4.170 0.243 -0.426 C04 3D6 11 3D6 C05 C11 C 0 1 N N N 2.990 36.848 7.160 4.020 -1.156 0.176 C05 3D6 12 3D6 C06 C12 C 0 1 N N N 1.970 37.019 6.021 4.962 -2.124 -0.543 C06 3D6 13 3D6 C07 C13 C 0 1 N N N 1.943 38.450 5.443 4.812 -3.523 0.059 C07 3D6 14 3D6 N08 N2 N 0 1 N N N 0.985 38.630 4.350 5.716 -4.452 -0.631 N08 3D6 15 3D6 N09 N3 N 0 1 N N N 3.544 37.710 10.744 1.836 0.824 0.033 N09 3D6 16 3D6 C11 C14 C 0 1 Y N N 1.657 36.391 11.698 -0.468 0.879 0.804 C11 3D6 17 3D6 C12 C15 C 0 1 Y N N 1.863 35.766 12.927 -1.289 1.713 0.068 C12 3D6 18 3D6 C14 C16 C 0 1 Y N N 0.581 33.865 12.152 -3.069 0.113 0.247 C14 3D6 19 3D6 C16 C17 C 0 1 Y N N 0.736 31.483 12.996 -5.306 0.536 -0.793 C16 3D6 20 3D6 C18 C18 C 0 1 Y N N -1.115 30.000 12.612 -7.009 -1.121 -0.563 C18 3D6 21 3D6 N19 N4 N 0 1 Y N N -1.779 30.969 11.994 -6.192 -1.885 0.136 N19 3D6 22 3D6 O23 O1 O 0 1 N N N 3.457 40.427 10.181 2.560 3.224 -0.741 O23 3D6 23 3D6 H1 H1 H 0 1 N N N 2.350 38.332 12.354 1.262 0.857 2.053 H1 3D6 24 3D6 H2 H2 H 0 1 N N N 1.540 38.333 10.751 1.003 2.381 1.171 H2 3D6 25 3D6 H3 H3 H 0 1 N N N 1.493 34.002 14.090 -3.226 1.988 -0.791 H3 3D6 26 3D6 H4 H4 H 0 1 N N N 0.690 29.427 13.634 -7.275 0.724 -1.618 H4 3D6 27 3D6 H5 H5 H 0 1 N N N -1.841 32.942 11.319 -4.316 -2.172 0.978 H5 3D6 28 3D6 H6 H6 H 0 1 N N N -0.193 33.996 10.152 -2.608 -1.672 1.349 H6 3D6 29 3D6 H7 H7 H 0 1 N N N 0.748 36.233 9.763 -0.296 -0.986 1.837 H7 3D6 30 3D6 H8 H8 H 0 1 N N N 3.172 41.324 7.823 5.401 2.689 0.338 H8 3D6 31 3D6 H9 H9 H 0 1 N N N 3.229 39.757 7.087 4.830 4.080 -0.410 H9 3D6 32 3D6 H10 H10 H 0 1 N N N 4.546 37.919 8.921 3.421 1.176 1.365 H10 3D6 33 3D6 H11 H11 H 0 1 N N N 1.730 38.216 8.227 3.919 0.211 -1.486 H11 3D6 34 3D6 H12 H12 H 0 1 N N N 2.059 36.672 9.084 5.200 0.581 -0.307 H12 3D6 35 3D6 H13 H13 H 0 1 N N N 3.163 35.774 7.322 4.272 -1.124 1.236 H13 3D6 36 3D6 H14 H14 H 0 1 N N N 3.933 37.331 6.866 2.991 -1.494 0.057 H14 3D6 37 3D6 H15 H15 H 0 1 N N N 0.969 36.779 6.408 4.710 -2.156 -1.603 H15 3D6 38 3D6 H16 H16 H 0 1 N N N 2.228 36.319 5.212 5.991 -1.786 -0.424 H16 3D6 39 3D6 H17 H17 H 0 1 N N N 2.948 38.690 5.066 5.063 -3.491 1.119 H17 3D6 40 3D6 H18 H18 H 0 1 N N N 1.679 39.146 6.253 3.782 -3.861 -0.060 H18 3D6 41 3D6 H19 H19 H 0 1 N N N 1.022 39.575 4.026 6.670 -4.126 -0.590 H19 3D6 42 3D6 H20 H20 H 0 1 N N N 1.216 38.012 3.599 5.635 -5.384 -0.252 H20 3D6 43 3D6 H22 H22 H 0 1 N N N 3.840 36.755 10.754 1.528 1.163 -0.866 H22 3D6 44 3D6 H24 H24 H 0 1 N N N 2.431 36.259 13.702 -0.914 2.662 -0.287 H24 3D6 45 3D6 H25 H25 H 0 1 N N N 1.725 31.690 13.376 -4.957 1.491 -1.159 H25 3D6 46 3D6 H26 H26 H 0 1 N N N -1.568 29.025 12.713 -8.015 -1.460 -0.760 H26 3D6 47 # 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 3D6 N08 C07 SING N N 1 3D6 C07 C06 SING N N 2 3D6 C06 C05 SING N N 3 3D6 C05 C04 SING N N 4 3D6 N01 C02 SING N N 5 3D6 C04 C03 SING N N 6 3D6 C02 C03 SING N N 7 3D6 C02 O23 DOUB N N 8 3D6 C03 N09 SING N N 9 3D6 C22 C21 DOUB Y N 10 3D6 C22 C11 SING Y N 11 3D6 N09 C10 SING N N 12 3D6 C21 C14 SING Y N 13 3D6 C10 C11 SING N N 14 3D6 C11 C12 DOUB Y N 15 3D6 C20 N19 DOUB Y N 16 3D6 C20 C15 SING Y N 17 3D6 N19 C18 SING Y N 18 3D6 C14 C15 SING N N 19 3D6 C14 C13 DOUB Y N 20 3D6 C15 C16 DOUB Y N 21 3D6 C18 C17 DOUB Y N 22 3D6 C12 C13 SING Y N 23 3D6 C16 C17 SING Y N 24 3D6 C10 H1 SING N N 25 3D6 C10 H2 SING N N 26 3D6 C13 H3 SING N N 27 3D6 C17 H4 SING N N 28 3D6 C20 H5 SING N N 29 3D6 C21 H6 SING N N 30 3D6 C22 H7 SING N N 31 3D6 N01 H8 SING N N 32 3D6 N01 H9 SING N N 33 3D6 C03 H10 SING N N 34 3D6 C04 H11 SING N N 35 3D6 C04 H12 SING N N 36 3D6 C05 H13 SING N N 37 3D6 C05 H14 SING N N 38 3D6 C06 H15 SING N N 39 3D6 C06 H16 SING N N 40 3D6 C07 H17 SING N N 41 3D6 C07 H18 SING N N 42 3D6 N08 H19 SING N N 43 3D6 N08 H20 SING N N 44 3D6 N09 H22 SING N N 45 3D6 C12 H24 SING N N 46 3D6 C16 H25 SING N N 47 3D6 C18 H26 SING N N 48 # 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 3D6 SMILES ACDLabs 12.01 "O=C(N)C(NCc2ccc(c1cccnc1)cc2)CCCCN" 3D6 InChI InChI 1.03 "InChI=1S/C18H24N4O/c19-10-2-1-5-17(18(20)23)22-12-14-6-8-15(9-7-14)16-4-3-11-21-13-16/h3-4,6-9,11,13,17,22H,1-2,5,10,12,19H2,(H2,20,23)/t17-/m0/s1" 3D6 InChIKey InChI 1.03 KSWNFCZKQDWGEE-KRWDZBQOSA-N 3D6 SMILES_CANONICAL CACTVS 3.385 "NCCCC[C@H](NCc1ccc(cc1)c2cccnc2)C(N)=O" 3D6 SMILES CACTVS 3.385 "NCCCC[CH](NCc1ccc(cc1)c2cccnc2)C(N)=O" 3D6 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(cnc1)c2ccc(cc2)CN[C@@H](CCCCN)C(=O)N" 3D6 SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(cnc1)c2ccc(cc2)CNC(CCCCN)C(=O)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 3D6 "SYSTEMATIC NAME" ACDLabs 12.01 "N~2~-[4-(pyridin-3-yl)benzyl]-L-lysinamide" 3D6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(2S)-6-azanyl-2-[(4-pyridin-3-ylphenyl)methylamino]hexanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 3D6 "Other modification" 2014-07-28 RCSB 3D6 "Modify descriptor" 2014-09-05 RCSB 3D6 "Initial release" 2015-05-13 RCSB #