data_NC8 # _chem_comp.id NC8 _chem_comp.name "(3R)-3-({(4-aminobenzyl)[(4-aminophenyl)acetyl]amino}methyl)-5-{[(4-bromobenzoyl)oxy]methyl}-2,3,4,7-tetrahydro-1H-azepinium" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H34 Br N4 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2011-08-08 _chem_comp.pdbx_modified_date 2012-07-27 _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 578.520 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NC8 _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 3T6I _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 NC8 C1 C1 C 0 1 N N N 0.737 3.579 8.942 0.442 2.462 3.562 C1 NC8 1 NC8 N1 N1 N 1 1 N N N 2.014 4.154 9.266 -0.340 3.541 2.947 N1 NC8 2 NC8 O1 O1 O 0 1 N N N -0.828 8.591 12.142 -3.418 -0.852 1.548 O1 NC8 3 NC8 BR1 BR1 BR 0 0 N N N -4.630 11.807 3.851 9.038 0.305 -0.900 BR1 NC8 4 NC8 C2 C2 C 0 1 N N N 2.046 4.803 10.553 -1.711 3.117 2.695 C2 NC8 5 NC8 N2 N2 N 0 1 N N N 1.412 8.099 12.223 -3.463 0.903 0.192 N2 NC8 6 NC8 O2 O2 O 0 1 N N N -2.074 7.334 8.614 2.296 0.189 0.609 O2 NC8 7 NC8 C3 C3 C 0 1 N N R 1.756 6.283 10.503 -1.846 2.061 1.615 C3 NC8 8 NC8 N3 N3 N 0 1 N N N 4.287 6.892 17.842 -8.864 2.785 -2.477 N3 NC8 9 NC8 O3 O3 O 0 1 N N N -3.901 8.088 9.651 2.403 -1.292 -1.042 O3 NC8 10 NC8 C4 C4 C 0 1 N N N 1.152 6.685 11.883 -3.329 1.833 1.316 C4 NC8 11 NC8 N4 N4 N 0 1 N N N -3.896 12.955 15.249 -3.407 -6.709 1.160 N4 NC8 12 NC8 C5 C5 C 0 1 N N N 2.742 8.533 12.468 -3.516 1.414 -1.180 C5 NC8 13 NC8 C6 C6 C 0 1 Y N N 3.150 8.096 13.907 -4.938 1.778 -1.525 C6 NC8 14 NC8 C7 C7 C 0 1 N N N 0.293 9.013 12.351 -3.536 -0.424 0.420 C7 NC8 15 NC8 C8 C8 C 0 1 Y N N -0.623 11.146 13.377 -3.671 -2.793 -0.230 C8 NC8 16 NC8 C9 C9 C 0 1 N N N 0.824 6.663 9.391 -1.213 0.742 2.068 C9 NC8 17 NC8 C10 C10 C 0 1 N N N -0.440 5.872 9.442 0.272 0.804 1.776 C10 NC8 18 NC8 C11 C11 C 0 1 N N N -1.721 6.528 9.738 0.867 -0.054 0.689 C11 NC8 19 NC8 C12 C12 C 0 1 N N N -3.301 7.984 8.621 2.983 -0.506 -0.320 C12 NC8 20 NC8 C13 C13 C 0 1 Y N N -3.612 8.905 7.462 4.440 -0.310 -0.459 C13 NC8 21 NC8 C14 C14 C 0 1 N N N -0.471 4.434 9.047 1.030 1.599 2.465 C14 NC8 22 NC8 C15 C15 C 0 1 Y N N -4.690 9.775 7.554 5.154 -1.028 -1.421 C15 NC8 23 NC8 C16 C16 C 0 1 Y N N -4.992 10.627 6.496 6.515 -0.841 -1.546 C16 NC8 24 NC8 C17 C17 C 0 1 Y N N -4.189 10.595 5.327 7.172 0.056 -0.721 C17 NC8 25 NC8 C18 C18 C 0 1 Y N N -3.115 9.725 5.233 6.470 0.770 0.234 C18 NC8 26 NC8 C19 C19 C 0 1 Y N N -2.805 8.867 6.299 5.108 0.597 0.366 C19 NC8 27 NC8 C20 C20 C 0 1 Y N N 4.403 7.626 14.130 -5.439 3.016 -1.166 C20 NC8 28 NC8 C21 C21 C 0 1 Y N N 4.795 7.230 15.433 -6.741 3.353 -1.480 C21 NC8 29 NC8 C22 C22 C 0 1 Y N N 3.879 7.311 16.484 -7.547 2.447 -2.158 C22 NC8 30 NC8 C23 C23 C 0 1 Y N N 2.599 7.779 16.259 -7.040 1.205 -2.518 C23 NC8 31 NC8 C24 C24 C 0 1 Y N N 2.212 8.169 14.977 -5.735 0.876 -2.205 C24 NC8 32 NC8 C25 C25 C 0 1 Y N N -1.287 12.199 12.748 -2.451 -3.444 -0.229 C25 NC8 33 NC8 C26 C26 C 0 1 Y N N -2.351 12.792 13.351 -2.360 -4.743 0.232 C26 NC8 34 NC8 C27 C27 C 0 1 Y N N -2.789 12.346 14.612 -3.496 -5.396 0.694 C27 NC8 35 NC8 C28 C28 C 0 1 Y N N -2.125 11.303 15.236 -4.719 -4.739 0.692 C28 NC8 36 NC8 C29 C29 C 0 1 Y N N -1.054 10.709 14.631 -4.803 -3.440 0.230 C29 NC8 37 NC8 C30 C30 C 0 1 N N N 0.573 10.485 12.717 -3.765 -1.374 -0.727 C30 NC8 38 NC8 H11 H11 H 0 1 N N N 0.587 2.738 9.634 1.246 2.889 4.161 H11 NC8 39 NC8 H21 H21 H 0 1 N N N 0.798 3.249 7.894 -0.206 1.856 4.195 H21 NC8 40 NC8 H1N1 H1N1 H 0 0 N N N 2.693 3.420 9.271 -0.349 4.338 3.566 H1N1 NC8 41 NC8 H2N1 H2N1 H 0 0 N N N 2.234 4.836 8.568 0.090 3.806 2.074 H2N1 NC8 42 NC8 H12 H12 H 0 1 N N N 1.285 4.329 11.191 -2.127 2.721 3.621 H12 NC8 43 NC8 H22 H22 H 0 1 N N N 3.052 4.668 10.976 -2.295 3.989 2.399 H22 NC8 44 NC8 H3 H3 H 0 1 N N N 2.693 6.822 10.300 -1.346 2.407 0.710 H3 NC8 45 NC8 H1N3 H1N3 H 0 0 N N N 3.520 7.012 18.473 -9.217 3.652 -2.226 H1N3 NC8 46 NC8 H2N3 H2N3 H 0 0 N N N 4.558 5.930 17.826 -9.426 2.151 -2.951 H2N3 NC8 47 NC8 H14 H14 H 0 1 N N N 0.064 6.530 11.846 -3.798 2.783 1.059 H14 NC8 48 NC8 H24 H24 H 0 1 N N N 1.604 6.051 12.660 -3.817 1.413 2.195 H24 NC8 49 NC8 H1N4 H1N4 H 0 0 N N N -4.061 12.510 16.130 -2.552 -7.167 1.161 H1N4 NC8 50 NC8 H2N4 H2N4 H 0 0 N N N -3.703 13.925 15.396 -4.201 -7.164 1.483 H2N4 NC8 51 NC8 H15 H15 H 0 1 N N N 3.423 8.078 11.734 -2.884 2.298 -1.263 H15 NC8 52 NC8 H25 H25 H 0 1 N N N 2.798 9.628 12.382 -3.161 0.647 -1.868 H25 NC8 53 NC8 H19 H19 H 0 1 N N N 1.323 6.472 8.429 -1.373 0.605 3.137 H19 NC8 54 NC8 H29 H29 H 0 1 N N N 0.578 7.731 9.484 -1.661 -0.088 1.520 H29 NC8 55 NC8 H111 H111 H 0 0 N N N -1.622 7.157 10.635 0.401 0.194 -0.265 H111 NC8 56 NC8 H211 H211 H 0 0 N N N -2.499 5.771 9.916 0.689 -1.105 0.918 H211 NC8 57 NC8 H14A H14A H 0 0 N N N -1.429 3.989 8.824 2.088 1.647 2.255 H14A NC8 58 NC8 H15A H15A H 0 0 N N N -5.295 9.791 8.448 4.642 -1.729 -2.064 H15A NC8 59 NC8 H16 H16 H 0 1 N N N -5.829 11.306 6.564 7.068 -1.396 -2.290 H16 NC8 60 NC8 H18 H18 H 0 1 N N N -2.514 9.707 4.336 6.988 1.468 0.875 H18 NC8 61 NC8 H19A H19A H 0 0 N N N -1.966 8.190 6.234 4.561 1.155 1.111 H19A NC8 62 NC8 H20 H20 H 0 1 N N N 5.104 7.553 13.312 -4.812 3.720 -0.638 H20 NC8 63 NC8 H21A H21A H 0 0 N N N 5.796 6.868 15.612 -7.132 4.320 -1.199 H21A NC8 64 NC8 H23 H23 H 0 1 N N N 1.897 7.843 17.077 -7.664 0.498 -3.045 H23 NC8 65 NC8 H24A H24A H 0 0 N N N 1.208 8.524 14.797 -5.339 -0.087 -2.488 H24A NC8 66 NC8 H25A H25A H 0 0 N N N -0.955 12.544 11.780 -1.568 -2.937 -0.589 H25A NC8 67 NC8 H26 H26 H 0 1 N N N -2.862 13.608 12.861 -1.407 -5.251 0.232 H26 NC8 68 NC8 H28 H28 H 0 1 N N N -2.455 10.958 16.205 -5.604 -5.243 1.050 H28 NC8 69 NC8 H29A H29A H 0 0 N N N -0.539 9.898 15.125 -5.755 -2.929 0.228 H29A NC8 70 NC8 H130 H130 H 0 0 N N N 1.422 10.518 13.416 -4.755 -1.202 -1.149 H130 NC8 71 NC8 H230 H230 H 0 0 N N N 0.815 11.036 11.796 -3.009 -1.207 -1.494 H230 NC8 72 # 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 NC8 BR1 C17 SING N N 1 NC8 C18 C17 DOUB Y N 2 NC8 C18 C19 SING Y N 3 NC8 C17 C16 SING Y N 4 NC8 C19 C13 DOUB Y N 5 NC8 C16 C15 DOUB Y N 6 NC8 C13 C15 SING Y N 7 NC8 C13 C12 SING N N 8 NC8 O2 C12 SING N N 9 NC8 O2 C11 SING N N 10 NC8 C12 O3 DOUB N N 11 NC8 C1 C14 SING N N 12 NC8 C1 N1 SING N N 13 NC8 C14 C10 DOUB N N 14 NC8 N1 C2 SING N N 15 NC8 C9 C10 SING N N 16 NC8 C9 C3 SING N N 17 NC8 C10 C11 SING N N 18 NC8 C3 C2 SING N N 19 NC8 C3 C4 SING N N 20 NC8 C4 N2 SING N N 21 NC8 O1 C7 DOUB N N 22 NC8 N2 C7 SING N N 23 NC8 N2 C5 SING N N 24 NC8 C7 C30 SING N N 25 NC8 C5 C6 SING N N 26 NC8 C30 C8 SING N N 27 NC8 C25 C26 DOUB Y N 28 NC8 C25 C8 SING Y N 29 NC8 C26 C27 SING Y N 30 NC8 C8 C29 DOUB Y N 31 NC8 C6 C20 DOUB Y N 32 NC8 C6 C24 SING Y N 33 NC8 C20 C21 SING Y N 34 NC8 C27 C28 DOUB Y N 35 NC8 C27 N4 SING N N 36 NC8 C29 C28 SING Y N 37 NC8 C24 C23 DOUB Y N 38 NC8 C21 C22 DOUB Y N 39 NC8 C23 C22 SING Y N 40 NC8 C22 N3 SING N N 41 NC8 C1 H11 SING N N 42 NC8 C1 H21 SING N N 43 NC8 N1 H1N1 SING N N 44 NC8 N1 H2N1 SING N N 45 NC8 C2 H12 SING N N 46 NC8 C2 H22 SING N N 47 NC8 C3 H3 SING N N 48 NC8 N3 H1N3 SING N N 49 NC8 N3 H2N3 SING N N 50 NC8 C4 H14 SING N N 51 NC8 C4 H24 SING N N 52 NC8 N4 H1N4 SING N N 53 NC8 N4 H2N4 SING N N 54 NC8 C5 H15 SING N N 55 NC8 C5 H25 SING N N 56 NC8 C9 H19 SING N N 57 NC8 C9 H29 SING N N 58 NC8 C11 H111 SING N N 59 NC8 C11 H211 SING N N 60 NC8 C14 H14A SING N N 61 NC8 C15 H15A SING N N 62 NC8 C16 H16 SING N N 63 NC8 C18 H18 SING N N 64 NC8 C19 H19A SING N N 65 NC8 C20 H20 SING N N 66 NC8 C21 H21A SING N N 67 NC8 C23 H23 SING N N 68 NC8 C24 H24A SING N N 69 NC8 C25 H25A SING N N 70 NC8 C26 H26 SING N N 71 NC8 C28 H28 SING N N 72 NC8 C29 H29A SING N N 73 NC8 C30 H130 SING N N 74 NC8 C30 H230 SING N N 75 # 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 NC8 SMILES ACDLabs 12.01 "Brc1ccc(cc1)C(=O)OCC4=CC[NH2+]CC(CN(C(=O)Cc2ccc(N)cc2)Cc3ccc(N)cc3)C4" NC8 InChI InChI 1.03 "InChI=1S/C30H33BrN4O3/c31-26-7-5-25(6-8-26)30(37)38-20-23-13-14-34-17-24(15-23)19-35(18-22-3-11-28(33)12-4-22)29(36)16-21-1-9-27(32)10-2-21/h1-13,24,34H,14-20,32-33H2/p+1/t24-/m1/s1" NC8 InChIKey InChI 1.03 ILVATMQGTNYMLQ-XMMPIXPASA-O NC8 SMILES_CANONICAL CACTVS 3.370 "Nc1ccc(CN(C[C@H]2C[NH2+]CC=C(COC(=O)c3ccc(Br)cc3)C2)C(=O)Cc4ccc(N)cc4)cc1" NC8 SMILES CACTVS 3.370 "Nc1ccc(CN(C[CH]2C[NH2+]CC=C(COC(=O)c3ccc(Br)cc3)C2)C(=O)Cc4ccc(N)cc4)cc1" NC8 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "c1cc(ccc1CC(=O)N(Cc2ccc(cc2)N)C[C@@H]3CC(=CC[NH2+]C3)COC(=O)c4ccc(cc4)Br)N" NC8 SMILES "OpenEye OEToolkits" 1.7.2 "c1cc(ccc1CC(=O)N(Cc2ccc(cc2)N)CC3CC(=CC[NH2+]C3)COC(=O)c4ccc(cc4)Br)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 NC8 "SYSTEMATIC NAME" ACDLabs 12.01 "(3R)-3-({(4-aminobenzyl)[(4-aminophenyl)acetyl]amino}methyl)-5-{[(4-bromobenzoyl)oxy]methyl}-2,3,4,7-tetrahydro-1H-azepinium" NC8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "[(3R)-3-[[2-(4-aminophenyl)ethanoyl-[(4-aminophenyl)methyl]amino]methyl]-2,3,4,7-tetrahydro-1H-azepin-1-ium-5-yl]methyl 4-bromanylbenzoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site NC8 "Create component" 2011-08-08 RCSB #