data_LG8 # _chem_comp.id LG8 _chem_comp.name "3-(8-DIMETHYLAMINOMETHYL-6,7,8,9-TETRAHYDRO-PYRIDO[1,2-A]INDOL-10-YL)-4-(1-METHYL-1H-INDOL-3-YL)-PYRROLE-2,5-DIONE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H28 N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 2 _chem_comp.pdbx_initial_date 2007-01-16 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 452.548 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LG8 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "OpenEye/OEToolkits V1.4.2" _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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 LG8 CBD CBD C 0 1 N N N 56.977 19.337 -3.664 -2.534 6.127 0.491 CBD LG8 1 LG8 CBB CBB C 0 1 N N N 57.057 19.229 -2.114 -2.115 4.703 0.129 CBB LG8 2 LG8 NAW NAW N 1 1 N N N 57.605 17.916 -1.734 -0.650 4.603 0.139 NAW LG8 3 LG8 CAV CAV C 0 1 N N N 57.416 16.813 -2.420 0.228 5.553 0.138 CAV LG8 4 LG8 CAX CAX C 0 1 Y N N 58.365 17.684 -0.641 0.039 3.365 0.101 CAX LG8 5 LG8 CAY CAY C 0 1 Y N N 58.798 18.586 0.347 -0.503 2.093 0.063 CAY LG8 6 LG8 CAZ CAZ C 0 1 Y N N 59.606 18.053 1.374 0.387 1.016 0.030 CAZ LG8 7 LG8 CAP CAP C 0 1 Y N N 59.948 16.685 1.407 1.779 1.224 0.032 CAP LG8 8 LG8 CAO CAO C 0 1 Y N N 59.521 15.800 0.414 2.314 2.515 0.067 CAO LG8 9 LG8 CAN CAN C 0 1 Y N N 58.709 16.335 -0.607 1.431 3.577 0.100 CAN LG8 10 LG8 CAM CAM C 0 1 N N N 58.056 15.772 -1.843 1.607 5.024 0.133 CAM LG8 11 LG8 CAH CAH C 0 1 N N N 58.159 14.336 -2.209 2.730 5.741 0.160 CAH LG8 12 LG8 CAE CAE C 0 1 N N N 57.941 13.211 -1.261 4.080 5.111 0.162 CAE LG8 13 LG8 OAF OAF O 0 1 N N N 57.619 13.315 -0.076 4.323 3.918 0.140 OAF LG8 14 LG8 NAD NAD N 0 1 N N N 58.128 12.037 -1.889 4.970 6.172 0.195 NAD LG8 15 LG8 CAC CAC C 0 1 N N N 58.478 12.303 -3.153 4.385 7.427 0.215 CAC LG8 16 LG8 OAB OAB O 0 1 N N N 58.736 11.469 -4.011 4.929 8.516 0.245 OAB LG8 17 LG8 CAG CAG C 0 1 N N N 58.534 13.755 -3.379 2.918 7.169 0.192 CAG LG8 18 LG8 CAL CAL C 0 1 N N N 58.846 14.326 -4.707 2.018 8.154 0.203 CAL LG8 19 LG8 CAU CAU C 0 1 N N N 58.515 13.742 -5.891 0.558 7.949 0.183 CAU LG8 20 LG8 CAK CAK C 0 1 Y N N 59.503 15.641 -5.042 2.186 9.598 0.236 CAK LG8 21 LG8 CAJ CAJ C 0 1 Y N N 60.055 16.725 -4.333 3.290 10.427 0.266 CAJ LG8 22 LG8 CAI CAI C 0 1 Y N N 60.566 17.797 -5.068 3.066 11.807 0.293 CAI LG8 23 LG8 CAQ CAQ C 0 1 Y N N 60.529 17.794 -6.470 1.758 12.330 0.290 CAQ LG8 24 LG8 CAR CAR C 0 1 Y N N 59.979 16.720 -7.175 0.644 11.487 0.260 CAR LG8 25 LG8 CAS CAS C 0 1 Y N N 59.468 15.648 -6.434 0.880 10.124 0.233 CAS LG8 26 LG8 NAT NAT N 1 1 N N N 58.888 14.508 -6.889 -0.076 9.076 0.200 NAT LG8 27 LG8 CBA CBA C 0 1 N N N 58.721 14.209 -8.302 -1.515 9.328 0.190 CBA LG8 28 LG8 CBF CBF C 0 1 N N R 56.151 18.160 -4.259 -1.664 7.170 -0.228 CBF LG8 29 LG8 CBG CBG C 0 1 N N N 56.105 18.064 -5.823 -2.139 8.587 0.081 CBG LG8 30 LG8 NBH NBH N 0 1 N N N 56.025 19.342 -6.589 -3.499 8.738 -0.316 NBH LG8 31 LG8 C6 C6 C 0 1 N N N 56.604 16.776 -3.693 -0.196 6.987 0.184 C6 LG8 32 LG8 CBI CBI C 0 1 N N N 55.048 19.362 -7.716 -4.023 10.077 0.018 CBI LG8 33 LG8 CBJ CBJ C 0 1 N N N 57.385 19.878 -6.951 -3.679 8.499 -1.761 CBJ LG8 34 LG8 HBD1 1HBD H 0 0 N N N 57.990 19.405 -4.125 -3.592 6.270 0.238 HBD1 LG8 35 LG8 HBD2 2HBD H 0 0 N N N 56.578 20.326 -3.988 -2.449 6.269 1.577 HBD2 LG8 36 LG8 HBB1 1HBB H 0 0 N N N 56.074 19.430 -1.628 -2.531 3.996 0.854 HBB1 LG8 37 LG8 HBB2 2HBB H 0 0 N N N 57.634 20.070 -1.664 -2.456 4.439 -0.877 HBB2 LG8 38 LG8 HBF HBF H 0 1 N N N 55.116 18.410 -3.928 -1.753 7.014 -1.310 HBF LG8 39 LG8 H6C1 1H6C H 0 0 N N N 57.157 16.210 -4.478 -0.041 7.344 1.210 H6C1 LG8 40 LG8 H6C2 2H6C H 0 0 N N N 55.717 16.115 -3.556 0.453 7.579 -0.471 H6C2 LG8 41 LG8 HAY HAY H 0 1 N N N 58.519 19.653 0.318 -1.573 1.914 0.057 HAY LG8 42 LG8 HAZ HAZ H 0 1 N N N 59.979 18.721 2.169 0.000 0.000 0.000 HAZ LG8 43 LG8 HAP HAP H 0 1 N N N 60.567 16.296 2.233 2.447 0.367 0.005 HAP LG8 44 LG8 HAO HAO H 0 1 N N N 59.810 14.736 0.435 3.388 2.666 0.066 HAO LG8 45 LG8 HAD HAD H 0 1 N N N 58.023 11.109 -1.479 5.976 6.039 0.203 HAD LG8 46 LG8 HAU HAU H 0 1 N N N 58.009 12.771 -6.025 0.079 6.964 0.156 HAU LG8 47 LG8 HAJ HAJ H 0 1 N N N 60.086 16.734 -3.230 4.300 10.033 0.268 HAJ LG8 48 LG8 HAI HAI H 0 1 N N N 61.004 18.657 -4.534 3.913 12.488 0.316 HAI LG8 49 LG8 HAQ HAQ H 0 1 N N N 60.940 18.652 -7.028 1.616 13.408 0.312 HAQ LG8 50 LG8 HAR HAR H 0 1 N N N 59.949 16.719 -8.278 -0.356 11.906 0.257 HAR LG8 51 LG8 HBA1 1HBA H 0 0 N N N 57.636 13.999 -8.454 -2.027 8.374 0.325 HBA1 LG8 52 LG8 HBA2 2HBA H 0 0 N N N 59.197 13.215 -8.472 -1.776 9.774 -0.772 HBA2 LG8 53 LG8 HBA3 3HBA H 0 0 N N N 59.038 14.860 -9.150 -1.748 10.011 1.008 HBA3 LG8 54 LG8 HBG1 1HBG H 0 0 N N N 55.264 17.398 -6.127 -1.525 9.287 -0.470 HBG1 LG8 55 LG8 HBG2 2HBG H 0 0 N N N 56.979 17.473 -6.182 -2.056 8.763 1.145 HBG2 LG8 56 LG8 HBJ1 1HBJ H 0 0 N N N 57.985 19.116 -7.501 -3.735 7.426 -1.960 HBJ1 LG8 57 LG8 HBJ2 2HBJ H 0 0 N N N 58.027 19.990 -6.046 -2.838 8.917 -2.321 HBJ2 LG8 58 LG8 HBJ3 3HBJ H 0 0 N N N 57.325 20.833 -7.523 -4.601 8.971 -2.110 HBJ3 LG8 59 LG8 HBI1 1HBI H 0 0 N N N 54.035 19.076 -7.346 -4.895 9.988 0.671 HBI1 LG8 60 LG8 HBI2 2HBI H 0 0 N N N 55.252 18.514 -8.411 -4.319 10.605 -0.893 HBI2 LG8 61 LG8 HBI3 3HBI H 0 0 N N N 54.988 20.317 -8.288 -3.258 10.665 0.531 HBI3 LG8 62 # 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 LG8 CBD CBB SING N N 1 LG8 CBD CBF SING N N 2 LG8 CBD HBD1 SING N N 3 LG8 CBD HBD2 SING N N 4 LG8 CBB NAW SING N N 5 LG8 CBB HBB1 SING N N 6 LG8 CBB HBB2 SING N N 7 LG8 NAW CAV DOUB N N 8 LG8 NAW CAX SING N N 9 LG8 CAV CAM SING N N 10 LG8 CAV C6 SING N N 11 LG8 CAX CAY SING Y N 12 LG8 CAX CAN DOUB Y N 13 LG8 CAY CAZ DOUB Y N 14 LG8 CAY HAY SING N N 15 LG8 CAZ CAP SING Y N 16 LG8 CAZ HAZ SING N N 17 LG8 CAP CAO DOUB Y N 18 LG8 CAP HAP SING N N 19 LG8 CAO CAN SING Y N 20 LG8 CAO HAO SING N N 21 LG8 CAN CAM SING N N 22 LG8 CAM CAH DOUB N N 23 LG8 CAH CAE SING N N 24 LG8 CAH CAG SING N N 25 LG8 CAE OAF DOUB N N 26 LG8 CAE NAD SING N N 27 LG8 NAD CAC SING N N 28 LG8 NAD HAD SING N N 29 LG8 CAC OAB DOUB N N 30 LG8 CAC CAG SING N N 31 LG8 CAG CAL DOUB N N 32 LG8 CAL CAU SING N N 33 LG8 CAL CAK SING N N 34 LG8 CAU NAT DOUB N N 35 LG8 CAU HAU SING N N 36 LG8 CAK CAJ SING Y N 37 LG8 CAK CAS DOUB Y N 38 LG8 CAJ CAI DOUB Y N 39 LG8 CAJ HAJ SING N N 40 LG8 CAI CAQ SING Y N 41 LG8 CAI HAI SING N N 42 LG8 CAQ CAR DOUB Y N 43 LG8 CAQ HAQ SING N N 44 LG8 CAR CAS SING Y N 45 LG8 CAR HAR SING N N 46 LG8 CAS NAT SING N N 47 LG8 NAT CBA SING N N 48 LG8 CBA HBA1 SING N N 49 LG8 CBA HBA2 SING N N 50 LG8 CBA HBA3 SING N N 51 LG8 CBF CBG SING N N 52 LG8 CBF C6 SING N N 53 LG8 CBF HBF SING N N 54 LG8 CBG NBH SING N N 55 LG8 CBG HBG1 SING N N 56 LG8 CBG HBG2 SING N N 57 LG8 NBH CBI SING N N 58 LG8 NBH CBJ SING N N 59 LG8 C6 H6C1 SING N N 60 LG8 C6 H6C2 SING N N 61 LG8 CBI HBI1 SING N N 62 LG8 CBI HBI2 SING N N 63 LG8 CBI HBI3 SING N N 64 LG8 CBJ HBJ1 SING N N 65 LG8 CBJ HBJ2 SING N N 66 LG8 CBJ HBJ3 SING N N 67 # 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 LG8 SMILES ACDLabs 10.04 "O=C3C(=C1\C=[N+](c2ccccc12)C)C(\C(=O)N3)=C5\c4ccccc4[N+]6=C5CC(CN(C)C)CC6" LG8 SMILES_CANONICAL CACTVS 3.341 "CN(C)C[C@@H]1CC[N+]2=C(C1)\C(c3ccccc23)=C/4C(=O)NC(=O)C/4=C5/C=[N+](C)c6ccccc56" LG8 SMILES CACTVS 3.341 "CN(C)C[CH]1CC[N+]2=C(C1)C(c3ccccc23)=C4C(=O)NC(=O)C4=C5C=[N+](C)c6ccccc56" LG8 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[N+]1=CC(=C2C(=C3c4ccccc4[N+]5=C3C[C@@H](CC5)CN(C)C)C(=O)NC2=O)c6c1cccc6" LG8 SMILES "OpenEye OEToolkits" 1.5.0 "C[N+]1=CC(=C2C(=C3c4ccccc4[N+]5=C3CC(CC5)CN(C)C)C(=O)NC2=O)c6c1cccc6" LG8 InChI InChI 1.03 "InChI=1S/C28H27N4O2/c1-30(2)15-17-12-13-32-22-11-7-5-9-19(22)24(23(32)14-17)26-25(27(33)29-28(26)34)20-16-31(3)21-10-6-4-8-18(20)21/h4-11,16-17H,12-15H2,1-3H3/q+1/p+1/b25-20+,26-24+/t17-/m1/s1" LG8 InChIKey InChI 1.03 OYDDKWPGAIBVKO-JQQWWDHGSA-O # 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 LG8 "SYSTEMATIC NAME" ACDLabs 10.04 "(8R,10E)-8-[(dimethylamino)methyl]-10-[(4Z)-4-(1-methyl-3H-indolium-3-ylidene)-2,5-dioxopyrrolidin-3-ylidene]-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]indolium" LG8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-[(8R)-8-(dimethylaminomethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-5-ium-10-ylidene]-4-(1-methylindol-1-ium-3-ylidene)pyrrolidine-2,5-dione" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site LG8 "Create component" 2007-01-16 RCSB LG8 "Modify descriptor" 2011-06-04 RCSB #