data_6AO # _chem_comp.id 6AO _chem_comp.name "(2S)-2-azanyl-N-[(2S)-1-azanylidene-3-(4-phenylphenyl)propan-2-yl]butanamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H23 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-10-31 _chem_comp.pdbx_modified_date 2014-09-05 _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 309.405 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6AO _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 4CDC _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 6AO C1 C1 C 0 1 N N S -35.665 15.138 28.640 3.101 -1.896 -0.208 C1 6AO 1 6AO N2 N2 N 0 1 N N N -35.255 13.727 28.675 3.113 -2.773 -1.387 N2 6AO 2 6AO C3 C3 C 0 1 N N N -36.869 15.375 29.528 2.873 -0.472 -0.643 C3 6AO 3 6AO O4 O4 O 0 1 N N N -37.554 14.417 29.858 3.091 -0.146 -1.791 O4 6AO 4 6AO N5 N5 N 0 1 N N N -37.196 16.638 29.935 2.427 0.440 0.243 N5 6AO 5 6AO C6 C6 C 0 1 N N N -38.053 17.429 32.139 1.166 2.478 0.734 C6 6AO 6 6AO C7 C7 C 0 1 N N S -38.398 16.833 30.769 2.205 1.825 -0.181 C7 6AO 7 6AO C8 C8 C 0 1 Y N N -36.937 16.622 32.764 -0.162 1.790 0.557 C8 6AO 8 6AO C9 C9 C 0 1 Y N N -35.620 17.047 32.603 -0.486 0.703 1.350 C9 6AO 9 6AO C10 C10 C 0 1 Y N N -34.570 16.321 33.156 -1.702 0.069 1.192 C10 6AO 10 6AO C11 C11 C 0 1 Y N N -34.830 15.152 33.888 -2.604 0.525 0.233 C11 6AO 11 6AO C12 C12 C 0 1 Y N N -36.165 14.745 34.049 -2.273 1.620 -0.562 C12 6AO 12 6AO C13 C13 C 0 1 Y N N -37.208 15.469 33.486 -1.056 2.250 -0.393 C13 6AO 13 6AO C14 C14 C 0 1 Y N N -33.685 14.394 34.496 -3.912 -0.153 0.060 C14 6AO 14 6AO C15 C15 C 0 1 Y N N -32.359 14.707 34.143 -4.814 0.304 -0.899 C15 6AO 15 6AO C16 C16 C 0 1 Y N N -31.289 14.022 34.713 -6.030 -0.330 -1.057 C16 6AO 16 6AO C17 C17 C 0 1 Y N N -31.518 13.011 35.646 -6.354 -1.417 -0.264 C17 6AO 17 6AO C18 C18 C 0 1 Y N N -32.828 12.687 35.994 -5.462 -1.874 0.689 C18 6AO 18 6AO C19 C19 C 0 1 Y N N -33.906 13.376 35.430 -4.241 -1.251 0.851 C19 6AO 19 6AO C20 C20 C 0 1 N N N -36.089 15.463 27.211 4.444 -1.999 0.517 C20 6AO 20 6AO C21 C21 C 0 1 N N N -34.847 15.848 26.418 4.620 -3.416 1.068 C21 6AO 21 6AO C22 C22 C 0 1 N N N -39.367 17.688 29.969 3.500 2.590 -0.096 C22 6AO 22 6AO N23 N23 N 0 1 N N N -40.133 18.527 30.518 4.565 2.002 0.301 N23 6AO 23 6AO H22 H22 H 0 1 N N N -39.401 17.574 28.896 3.530 3.634 -0.371 H22 6AO 24 6AO H1 H1 H 0 1 N N N -34.835 15.793 28.944 2.301 -2.203 0.465 H1 6AO 25 6AO H21N H21N H 0 0 N N N -34.460 13.596 28.082 3.847 -2.509 -2.027 H21N 6AO 26 6AO H22N H22N H 0 0 N N N -35.018 13.472 29.612 3.200 -3.741 -1.117 H22N 6AO 27 6AO H201 H201 H 0 0 N N N -36.563 14.582 26.754 5.252 -1.778 -0.181 H201 6AO 28 6AO H202 H202 H 0 0 N N N -36.801 16.301 27.216 4.469 -1.284 1.339 H202 6AO 29 6AO H5 H5 H 0 1 N N N -36.629 17.419 29.672 2.252 0.180 1.160 H5 6AO 30 6AO H7 H7 H 0 1 N N N -38.869 15.853 30.937 1.842 1.837 -1.209 H7 6AO 31 6AO H61C H61C H 0 0 N N N -37.728 18.473 32.015 1.488 2.387 1.771 H61C 6AO 32 6AO H62C H62C H 0 0 N N N -38.940 17.396 32.789 1.067 3.532 0.476 H62C 6AO 33 6AO H9 H9 H 0 1 N N N -35.412 17.948 32.044 0.214 0.350 2.092 H9 6AO 34 6AO H13 H13 H 0 1 N N N -38.228 15.135 33.610 -0.800 3.102 -1.006 H13 6AO 35 6AO H10 H10 H 0 1 N N N -33.553 16.658 33.022 -1.954 -0.780 1.811 H10 6AO 36 6AO H12 H12 H 0 1 N N N -36.384 13.855 34.620 -2.968 1.978 -1.307 H12 6AO 37 6AO H15 H15 H 0 1 N N N -32.169 15.488 33.421 -4.563 1.153 -1.518 H15 6AO 38 6AO H19 H19 H 0 1 N N N -34.915 13.121 35.717 -3.544 -1.612 1.592 H19 6AO 39 6AO H16 H16 H 0 1 N N N -30.277 14.275 34.431 -6.730 0.023 -1.800 H16 6AO 40 6AO H17 H17 H 0 1 N N N -30.688 12.484 36.094 -7.306 -1.910 -0.391 H17 6AO 41 6AO H18 H18 H 0 1 N N N -33.012 11.896 36.706 -5.720 -2.723 1.306 H18 6AO 42 6AO H211 H211 H 0 0 N N N -35.132 16.087 25.383 3.812 -3.637 1.766 H211 6AO 43 6AO H212 H212 H 0 0 N N N -34.375 16.727 26.880 4.595 -4.131 0.245 H212 6AO 44 6AO H213 H213 H 0 0 N N N -34.137 15.008 26.419 5.577 -3.489 1.584 H213 6AO 45 6AO H23 H23 H 0 1 N N N -40.705 19.005 29.851 5.399 2.495 0.356 H23 6AO 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 6AO C1 N2 SING N N 1 6AO C1 C3 SING N N 2 6AO C1 C20 SING N N 3 6AO C3 O4 DOUB N N 4 6AO C3 N5 SING N N 5 6AO N5 C7 SING N N 6 6AO C6 C7 SING N N 7 6AO C6 C8 SING N N 8 6AO C7 C22 SING N N 9 6AO C8 C9 SING Y N 10 6AO C8 C13 DOUB Y N 11 6AO C9 C10 DOUB Y N 12 6AO C10 C11 SING Y N 13 6AO C11 C12 DOUB Y N 14 6AO C11 C14 SING N N 15 6AO C12 C13 SING Y N 16 6AO C14 C15 SING Y N 17 6AO C14 C19 DOUB Y N 18 6AO C15 C16 DOUB Y N 19 6AO C16 C17 SING Y N 20 6AO C17 C18 DOUB Y N 21 6AO C18 C19 SING Y N 22 6AO C20 C21 SING N N 23 6AO C22 N23 DOUB N N 24 6AO C22 H22 SING N N 25 6AO C1 H1 SING N N 26 6AO N2 H21N SING N N 27 6AO N2 H22N SING N N 28 6AO C20 H201 SING N N 29 6AO C20 H202 SING N N 30 6AO N5 H5 SING N N 31 6AO C7 H7 SING N N 32 6AO C6 H61C SING N N 33 6AO C6 H62C SING N N 34 6AO C9 H9 SING N N 35 6AO C13 H13 SING N N 36 6AO C10 H10 SING N N 37 6AO C12 H12 SING N N 38 6AO C15 H15 SING N N 39 6AO C19 H19 SING N N 40 6AO C16 H16 SING N N 41 6AO C17 H17 SING N N 42 6AO C18 H18 SING N N 43 6AO C21 H211 SING N N 44 6AO C21 H212 SING N N 45 6AO C21 H213 SING N N 46 6AO N23 H23 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 6AO SMILES ACDLabs 12.01 "O=C(NC(C=[N@H])Cc1ccc(cc1)c2ccccc2)C(N)CC" 6AO InChI InChI 1.03 "InChI=1S/C19H23N3O/c1-2-18(21)19(23)22-17(13-20)12-14-8-10-16(11-9-14)15-6-4-3-5-7-15/h3-11,13,17-18,20H,2,12,21H2,1H3,(H,22,23)/b20-13+/t17-,18-/m0/s1" 6AO InChIKey InChI 1.03 ZXBGAEQZJOOPGZ-XYLSPAALSA-N 6AO SMILES_CANONICAL CACTVS 3.385 "CC[C@H](N)C(=O)N[C@@H](Cc1ccc(cc1)c2ccccc2)C=N" 6AO SMILES CACTVS 3.385 "CC[CH](N)C(=O)N[CH](Cc1ccc(cc1)c2ccccc2)C=N" 6AO SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "[H]/N=C/[C@H](Cc1ccc(cc1)c2ccccc2)NC(=O)[C@H](CC)N" 6AO SMILES "OpenEye OEToolkits" 1.9.2 "CCC(C(=O)NC(Cc1ccc(cc1)c2ccccc2)C=N)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 6AO "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-2-amino-N-[(2S,3E)-1-(biphenyl-4-yl)-3-iminopropan-2-yl]butanamide" 6AO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(2S)-2-azanyl-N-[(2S)-1-azanylidene-3-(4-phenylphenyl)propan-2-yl]butanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6AO "Create component" 2013-10-31 EBI 6AO "Initial release" 2014-03-19 RCSB 6AO "Modify descriptor" 2014-09-05 RCSB #