data_3C6 # _chem_comp.id 3C6 _chem_comp.name "N~2~-[4-(pyridin-3-yl)benzoyl]-L-lysinamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H22 N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-07-25 _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 326.393 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3C6 _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 4U58 _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 3C6 CAA C1 C 0 1 Y N N 0.622 31.229 13.240 -5.578 0.157 0.757 CAA 3C6 1 3C6 CAB C2 C 0 1 Y N N 0.069 29.996 13.568 -6.879 -0.263 0.542 CAB 3C6 2 3C6 CAC C3 C 0 1 Y N N -1.192 29.707 13.062 -7.140 -1.171 -0.468 CAC 3C6 3 3C6 NAD N1 N 0 1 Y N N -1.848 30.563 12.297 -6.168 -1.642 -1.226 NAD 3C6 4 3C6 CAE C4 C 0 1 Y N N -1.339 31.733 11.972 -4.915 -1.273 -1.059 CAE 3C6 5 3C6 CAF C5 C 0 1 Y N N -0.093 32.112 12.441 -4.571 -0.356 -0.067 CAF 3C6 6 3C6 CAG C6 C 0 1 Y N N 0.506 33.463 12.073 -3.160 0.059 0.119 CAG 3C6 7 3C6 CAH C7 C 0 1 Y N N 0.164 34.087 10.876 -2.829 0.973 1.120 CAH 3C6 8 3C6 CAI C8 C 0 1 Y N N 0.727 35.315 10.551 -1.519 1.360 1.294 CAI 3C6 9 3C6 CAL C9 C 0 1 Y N N 1.402 34.065 12.942 -2.164 -0.468 -0.702 CAL 3C6 10 3C6 CAK C10 C 0 1 Y N N 1.960 35.295 12.615 -0.854 -0.084 -0.530 CAK 3C6 11 3C6 CAJ C11 C 0 1 Y N N 1.619 35.922 11.431 -0.522 0.836 0.468 CAJ 3C6 12 3C6 CAM C12 C 0 1 N N N 2.268 37.261 11.090 0.884 1.251 0.653 CAM 3C6 13 3C6 OAX O1 O 0 1 N N N 2.242 37.674 9.981 1.173 2.047 1.525 OAX 3C6 14 3C6 N N2 N 0 1 N N N 2.947 38.008 12.125 1.846 0.745 -0.144 N 3C6 15 3C6 CA C13 C 0 1 N N S 3.578 39.264 11.797 3.240 1.156 0.040 CA 3C6 16 3C6 C C14 C 0 1 N N N 5.084 39.035 11.648 3.490 2.437 -0.714 C 3C6 17 3C6 O O2 O 0 1 N N N 5.732 39.785 10.995 2.592 2.956 -1.343 O 3C6 18 3C6 NAW N3 N 0 1 N N N 5.726 37.897 12.285 4.712 3.006 -0.689 NAW 3C6 19 3C6 CB C15 C 0 1 N N N 3.311 40.258 12.915 4.169 0.062 -0.492 CB 3C6 20 3C6 CG C16 C 0 1 N N N 1.818 40.560 13.047 4.004 -1.202 0.355 CG 3C6 21 3C6 CD C17 C 0 1 N N N 1.274 41.436 11.921 4.933 -2.296 -0.177 CD 3C6 22 3C6 CE C18 C 0 1 N N N 0.829 42.813 12.419 4.768 -3.559 0.669 CE 3C6 23 3C6 NZ N4 N 0 1 N N N 0.882 43.776 11.327 5.660 -4.610 0.159 NZ 3C6 24 3C6 H1 H1 H 0 1 N N N 1.602 31.499 13.605 -5.346 0.866 1.538 H1 3C6 25 3C6 H2 H2 H 0 1 N N N 0.599 29.291 14.191 -7.683 0.116 1.156 H2 3C6 26 3C6 H3 H3 H 0 1 N N N -1.649 28.758 13.300 -8.154 -1.500 -0.638 H3 3C6 27 3C6 H4 H4 H 0 1 N N N -1.898 32.402 11.335 -4.147 -1.681 -1.700 H4 3C6 28 3C6 H5 H5 H 0 1 N N N -0.537 33.618 10.202 -3.601 1.378 1.758 H5 3C6 29 3C6 H6 H6 H 0 1 N N N 0.473 35.797 9.619 -1.263 2.068 2.068 H6 3C6 30 3C6 H7 H7 H 0 1 N N N 1.666 33.580 13.870 -2.421 -1.179 -1.474 H7 3C6 31 3C6 H8 H8 H 0 1 N N N 2.663 35.763 13.288 -0.082 -0.493 -1.166 H8 3C6 32 3C6 H9 H9 H 0 1 N N N 2.979 37.657 13.061 1.616 0.110 -0.839 H9 3C6 33 3C6 H10 H10 H 0 1 N N N 3.177 39.660 10.853 3.436 1.315 1.100 H10 3C6 34 3C6 H11 H11 H 0 1 N N N 6.709 37.749 12.172 5.430 2.592 -0.186 H11 3C6 35 3C6 H12 H12 H 0 1 N N N 5.185 37.262 12.836 4.872 3.831 -1.174 H12 3C6 36 3C6 H13 H13 H 0 1 N N N 3.676 39.837 13.863 3.914 -0.159 -1.528 H13 3C6 37 3C6 H14 H14 H 0 1 N N N 3.848 41.193 12.698 5.202 0.405 -0.437 H14 3C6 38 3C6 H15 H15 H 0 1 N N N 1.650 41.077 14.003 4.259 -0.981 1.391 H15 3C6 39 3C6 H16 H16 H 0 1 N N N 1.268 39.607 13.044 2.971 -1.544 0.300 H16 3C6 40 3C6 H17 H17 H 0 1 N N N 0.411 40.929 11.464 4.678 -2.516 -1.213 H17 3C6 41 3C6 H18 H18 H 0 1 N N N 2.062 41.571 11.166 5.966 -1.953 -0.122 H18 3C6 42 3C6 H19 H19 H 0 1 N N N 1.498 43.142 13.228 5.023 -3.338 1.706 H19 3C6 43 3C6 H20 H20 H 0 1 N N N -0.201 42.748 12.798 3.735 -3.902 0.615 H20 3C6 44 3C6 H21 H21 H 0 1 N N N 0.590 44.673 11.659 6.618 -4.293 0.140 H21 3C6 45 3C6 H22 H22 H 0 1 N N N 1.818 43.837 10.982 5.570 -5.456 0.702 H22 3C6 46 # 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 3C6 OAX CAM DOUB N N 1 3C6 CAI CAH DOUB Y N 2 3C6 CAI CAJ SING Y N 3 3C6 CAH CAG SING Y N 4 3C6 O C DOUB N N 5 3C6 CAM CAJ SING N N 6 3C6 CAM N SING N N 7 3C6 NZ CE SING N N 8 3C6 CAJ CAK DOUB Y N 9 3C6 C CA SING N N 10 3C6 C NAW SING N N 11 3C6 CA N SING N N 12 3C6 CA CB SING N N 13 3C6 CD CE SING N N 14 3C6 CD CG SING N N 15 3C6 CAE NAD DOUB Y N 16 3C6 CAE CAF SING Y N 17 3C6 CAG CAF SING N N 18 3C6 CAG CAL DOUB Y N 19 3C6 NAD CAC SING Y N 20 3C6 CAF CAA DOUB Y N 21 3C6 CAK CAL SING Y N 22 3C6 CB CG SING N N 23 3C6 CAC CAB DOUB Y N 24 3C6 CAA CAB SING Y N 25 3C6 CAA H1 SING N N 26 3C6 CAB H2 SING N N 27 3C6 CAC H3 SING N N 28 3C6 CAE H4 SING N N 29 3C6 CAH H5 SING N N 30 3C6 CAI H6 SING N N 31 3C6 CAL H7 SING N N 32 3C6 CAK H8 SING N N 33 3C6 N H9 SING N N 34 3C6 CA H10 SING N N 35 3C6 NAW H11 SING N N 36 3C6 NAW H12 SING N N 37 3C6 CB H13 SING N N 38 3C6 CB H14 SING N N 39 3C6 CG H15 SING N N 40 3C6 CG H16 SING N N 41 3C6 CD H17 SING N N 42 3C6 CD H18 SING N N 43 3C6 CE H19 SING N N 44 3C6 CE H20 SING N N 45 3C6 NZ H21 SING N N 46 3C6 NZ H22 SING N N 47 # 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 3C6 SMILES ACDLabs 12.01 "O=C(N)C(NC(=O)c2ccc(c1cccnc1)cc2)CCCCN" 3C6 InChI InChI 1.03 "InChI=1S/C18H22N4O2/c19-10-2-1-5-16(17(20)23)22-18(24)14-8-6-13(7-9-14)15-4-3-11-21-12-15/h3-4,6-9,11-12,16H,1-2,5,10,19H2,(H2,20,23)(H,22,24)/t16-/m0/s1" 3C6 InChIKey InChI 1.03 VJTHQFAZPHZKKW-INIZCTEOSA-N 3C6 SMILES_CANONICAL CACTVS 3.385 "NCCCC[C@H](NC(=O)c1ccc(cc1)c2cccnc2)C(N)=O" 3C6 SMILES CACTVS 3.385 "NCCCC[CH](NC(=O)c1ccc(cc1)c2cccnc2)C(N)=O" 3C6 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(cnc1)c2ccc(cc2)C(=O)N[C@@H](CCCCN)C(=O)N" 3C6 SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(cnc1)c2ccc(cc2)C(=O)NC(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 3C6 "SYSTEMATIC NAME" ACDLabs 12.01 "N~2~-[4-(pyridin-3-yl)benzoyl]-L-lysinamide" 3C6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N-[(2S)-1,6-bis(azanyl)-1-oxidanylidene-hexan-2-yl]-4-pyridin-3-yl-benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 3C6 "Other modification" 2014-07-25 EBI 3C6 "Modify descriptor" 2014-09-05 RCSB 3C6 "Initial release" 2015-05-13 RCSB #