data_L86 # _chem_comp.id L86 _chem_comp.name ;(11S)-11-BENZYL-6-CHLORO-1,2,10,11,12,13,14,15,16,17,18,19-DODECAHYDRO-5,9-METHANO-2,5,8,10,13,17-BENZOHEXAAZACYCLOHENI COSINE-3,24-DIONE ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H33 Cl N6 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "COMPOUND 31" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2003-01-21 _chem_comp.pdbx_modified_date 2020-06-17 _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 509.043 _chem_comp.one_letter_code ? _chem_comp.three_letter_code L86 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1NM6 _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 L86 C8 C8 C 0 1 Y N N 19.750 -14.690 25.843 3.665 2.852 1.378 C8 L86 1 L86 C2 C2 C 0 1 Y N N 19.872 -16.097 25.469 3.211 1.582 1.075 C2 L86 2 L86 C10 C10 C 0 1 Y N N 21.104 -16.645 24.897 4.007 0.482 1.338 C10 L86 3 L86 C4 C4 C 0 1 Y N N 22.215 -15.745 24.616 5.260 0.653 1.895 C4 L86 4 L86 C5 C5 C 0 1 Y N N 22.073 -14.328 24.953 5.715 1.924 2.198 C5 L86 5 L86 C6 C6 C 0 1 Y N N 20.864 -13.786 25.575 4.917 3.023 1.940 C6 L86 6 L86 C11 C11 C 0 1 N N N 18.666 -17.028 25.572 1.847 1.396 0.463 C11 L86 7 L86 C1 C1 C 0 1 N N S 18.119 -17.362 24.148 1.979 1.300 -1.060 C1 L86 8 L86 N18 N18 N 0 1 N N N 17.483 -16.159 23.554 2.903 0.198 -1.398 N18 L86 9 L86 C21 C21 C 0 1 Y N N 18.168 -15.422 22.550 2.521 -1.119 -1.132 C21 L86 10 L86 C22 C22 C 0 1 Y N N 17.655 -14.129 22.072 1.116 -1.514 -1.037 C22 L86 11 L86 N23 N23 N 0 1 Y N N 18.401 -13.404 21.144 0.823 -2.795 -0.706 N23 L86 12 L86 C24 C24 C 0 1 Y N N 19.703 -13.784 20.615 1.839 -3.689 -0.548 C24 L86 13 L86 C25 C25 C 0 1 Y N N 20.155 -15.015 21.118 3.129 -3.301 -0.697 C25 L86 14 L86 N3 N3 N 0 1 Y N N 19.431 -15.784 22.022 3.448 -2.045 -0.996 N3 L86 15 L86 O28 O28 O 0 1 N N N 16.582 -13.711 22.508 0.210 -0.733 -1.277 O28 L86 16 L86 CL2 CL2 CL 0 0 N N N 20.549 -12.938 19.421 1.489 -5.341 -0.146 CL2 L86 17 L86 C33 C33 C 0 1 N N N 17.822 -12.154 20.619 -0.575 -3.205 -0.548 C33 L86 18 L86 C34 C34 C 0 1 N N N 16.400 -12.388 20.136 -1.249 -2.305 0.455 C34 L86 19 L86 N37 N37 N 0 1 N N N 15.560 -11.367 20.384 -2.468 -1.764 0.157 N37 L86 20 L86 O38 O38 O 0 1 N N N 16.101 -13.425 19.543 -0.712 -2.062 1.514 O38 L86 21 L86 C39 C39 C 0 1 N N N 14.119 -11.508 20.073 -3.045 -0.917 1.227 C39 L86 22 L86 C40 C40 C 0 1 Y N N 13.222 -11.490 21.309 -4.454 -0.539 0.851 C40 L86 23 L86 C43 C43 C 0 1 Y N N 12.398 -12.636 21.643 -4.714 0.590 0.102 C43 L86 24 L86 C44 C44 C 0 1 Y N N 11.526 -12.624 22.798 -6.019 0.913 -0.229 C44 L86 25 L86 C45 C45 C 0 1 Y N N 11.483 -11.419 23.605 -7.062 0.108 0.188 C45 L86 26 L86 C15 C15 C 0 1 Y N N 13.186 -10.286 22.130 -5.499 -1.347 1.268 C15 L86 27 L86 C9 C9 C 0 1 N N N 12.410 -13.893 20.773 -3.596 1.484 -0.369 C9 L86 28 L86 C50 C50 C 0 1 Y N N 12.302 -10.267 23.276 -6.801 -1.024 0.939 C50 L86 29 L86 C3 C3 C 0 1 N N N 13.632 -14.758 21.130 -3.888 2.930 0.045 C3 L86 30 L86 C7 C7 C 0 1 N N N 17.041 -18.452 24.215 2.568 2.603 -1.610 C7 L86 31 L86 N2 N2 N 0 1 N N N 16.659 -19.013 22.887 1.831 3.761 -1.143 N2 L86 32 L86 N5 N5 N 0 1 N N N 13.657 -15.931 20.238 -2.643 3.647 0.268 N5 L86 33 L86 C12 C12 C 0 1 N N N 14.943 -16.686 20.279 -1.887 3.756 -0.969 C12 L86 34 L86 C13 C13 C 0 1 N N N 15.115 -17.459 21.601 -0.499 4.338 -0.686 C13 L86 35 L86 C14 C14 C 0 1 N N N 16.431 -18.296 21.603 0.497 3.805 -1.721 C14 L86 36 L86 H8 H8 H 0 1 N N N 18.829 -14.315 26.321 3.042 3.711 1.176 H8 L86 37 L86 H10 H10 H 0 1 N N N 21.194 -17.723 24.680 3.652 -0.510 1.102 H10 L86 38 L86 H4 H4 H 0 1 N N N 23.143 -16.128 24.158 5.883 -0.205 2.097 H4 L86 39 L86 H5 H5 H 0 1 N N N 22.908 -13.643 24.730 6.693 2.057 2.636 H5 L86 40 L86 H6 H6 H 0 1 N N N 20.794 -12.717 25.837 5.272 4.015 2.176 H6 L86 41 L86 H111 1H11 H 0 0 N N N 17.873 -16.610 26.235 1.214 2.245 0.720 H111 L86 42 L86 H112 2H11 H 0 0 N N N 18.900 -17.949 26.155 1.398 0.479 0.847 H112 L86 43 L86 H1 H1 H 0 1 N N N 18.982 -17.709 23.534 1.004 1.128 -1.508 H1 L86 44 L86 H18 H18 H 0 1 N N N 17.229 -15.521 24.308 3.776 0.389 -1.798 H18 L86 45 L86 H25 H25 H 0 1 N N N 21.134 -15.399 20.784 3.916 -4.031 -0.574 H25 L86 46 L86 H331 1H33 H 0 0 N N N 18.461 -11.703 19.824 -0.617 -4.233 -0.194 H331 L86 47 L86 H332 2H33 H 0 0 N N N 17.876 -11.327 21.365 -1.090 -3.135 -1.506 H332 L86 48 L86 H37 H37 H 0 1 N N N 15.991 -10.534 20.785 -2.922 -1.929 -0.682 H37 L86 49 L86 H391 1H39 H 0 0 N N N 13.935 -12.425 19.466 -2.439 -0.026 1.365 H391 L86 50 L86 H392 2H39 H 0 0 N N N 13.796 -10.732 19.341 -3.064 -1.479 2.165 H392 L86 51 L86 H44 H44 H 0 1 N N N 10.914 -13.505 23.055 -6.222 1.797 -0.817 H44 L86 52 L86 H45 H45 H 0 1 N N N 10.817 -11.378 24.483 -8.079 0.361 -0.072 H45 L86 53 L86 H15 H15 H 0 1 N N N 13.813 -9.410 21.890 -5.292 -2.232 1.853 H15 L86 54 L86 H91 1H9 H 0 1 N N N 12.369 -13.652 19.685 -3.532 1.432 -1.458 H91 L86 55 L86 H92 2H9 H 0 1 N N N 11.455 -14.464 20.846 -2.650 1.166 0.062 H92 L86 56 L86 H50 H50 H 0 1 N N N 12.252 -9.363 23.907 -7.615 -1.655 1.267 H50 L86 57 L86 H31 1H3 H 0 1 N N N 13.654 -15.041 22.208 -4.488 2.924 0.958 H31 L86 58 L86 H32 2H3 H 0 1 N N N 14.586 -14.181 21.103 -4.463 3.417 -0.748 H32 L86 59 L86 H71 1H7 H 0 1 N N N 16.140 -18.078 24.755 3.615 2.677 -1.292 H71 L86 60 L86 H72 2H7 H 0 1 N N N 17.352 -19.267 24.909 2.549 2.557 -2.704 H72 L86 61 L86 H2 H2 H 0 1 N N N 15.808 -19.550 23.053 1.884 3.967 -0.201 H2 L86 62 L86 HN5 HN5 H 0 1 N N N 13.428 -15.661 19.281 -2.141 3.394 1.053 HN5 L86 63 L86 H121 1H12 H 0 0 N N N 15.813 -16.015 20.086 -2.412 4.408 -1.670 H121 L86 64 L86 H122 2H12 H 0 0 N N N 15.044 -17.362 19.398 -1.774 2.770 -1.429 H122 L86 65 L86 H131 1H13 H 0 0 N N N 14.226 -18.095 21.821 -0.179 4.046 0.312 H131 L86 66 L86 H132 2H13 H 0 0 N N N 15.062 -16.778 22.482 -0.541 5.425 -0.754 H132 L86 67 L86 H141 1H14 H 0 0 N N N 16.455 -19.003 20.742 0.490 4.467 -2.592 H141 L86 68 L86 H142 2H14 H 0 0 N N N 17.308 -17.660 21.340 0.185 2.812 -2.040 H142 L86 69 # # 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 L86 C8 C2 DOUB Y N 1 L86 C8 C6 SING Y N 2 L86 C8 H8 SING N N 3 L86 C2 C10 SING Y N 4 L86 C2 C11 SING N N 5 L86 C10 C4 DOUB Y N 6 L86 C10 H10 SING N N 7 L86 C4 C5 SING Y N 8 L86 C4 H4 SING N N 9 L86 C5 C6 DOUB Y N 10 L86 C5 H5 SING N N 11 L86 C6 H6 SING N N 12 L86 C11 C1 SING N N 13 L86 C11 H111 SING N N 14 L86 C11 H112 SING N N 15 L86 C1 N18 SING N N 16 L86 C1 C7 SING N N 17 L86 C1 H1 SING N N 18 L86 N18 C21 SING N N 19 L86 N18 H18 SING N N 20 L86 C21 C22 SING Y N 21 L86 C21 N3 DOUB Y N 22 L86 C22 N23 SING Y N 23 L86 C22 O28 DOUB N N 24 L86 N23 C24 SING Y N 25 L86 N23 C33 SING N N 26 L86 C24 C25 DOUB Y N 27 L86 C24 CL2 SING N N 28 L86 C25 N3 SING Y N 29 L86 C25 H25 SING N N 30 L86 C33 C34 SING N N 31 L86 C33 H331 SING N N 32 L86 C33 H332 SING N N 33 L86 C34 N37 SING N N 34 L86 C34 O38 DOUB N N 35 L86 N37 C39 SING N N 36 L86 N37 H37 SING N N 37 L86 C39 C40 SING N N 38 L86 C39 H391 SING N N 39 L86 C39 H392 SING N N 40 L86 C40 C43 DOUB Y N 41 L86 C40 C15 SING Y N 42 L86 C43 C44 SING Y N 43 L86 C43 C9 SING N N 44 L86 C44 C45 DOUB Y N 45 L86 C44 H44 SING N N 46 L86 C45 C50 SING Y N 47 L86 C45 H45 SING N N 48 L86 C15 C50 DOUB Y N 49 L86 C15 H15 SING N N 50 L86 C9 C3 SING N N 51 L86 C9 H91 SING N N 52 L86 C9 H92 SING N N 53 L86 C50 H50 SING N N 54 L86 C3 N5 SING N N 55 L86 C3 H31 SING N N 56 L86 C3 H32 SING N N 57 L86 C7 N2 SING N N 58 L86 C7 H71 SING N N 59 L86 C7 H72 SING N N 60 L86 N2 C14 SING N N 61 L86 N2 H2 SING N N 62 L86 N5 C12 SING N N 63 L86 N5 HN5 SING N N 64 L86 C12 C13 SING N N 65 L86 C12 H121 SING N N 66 L86 C12 H122 SING N N 67 L86 C13 C14 SING N N 68 L86 C13 H131 SING N N 69 L86 C13 H132 SING N N 70 L86 C14 H141 SING N N 71 L86 C14 H142 SING N N 72 # # 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 L86 SMILES ACDLabs 10.04 "O=C3NCc1ccccc1CCNCCCNCC(NC2=NC=C(Cl)N(C2=O)C3)Cc4ccccc4" L86 SMILES_CANONICAL CACTVS 3.341 "ClC1=CN=C2N[C@H](CNCCCNCCc3ccccc3CNC(=O)CN1C2=O)Cc4ccccc4" L86 SMILES CACTVS 3.341 "ClC1=CN=C2N[CH](CNCCCNCCc3ccccc3CNC(=O)CN1C2=O)Cc4ccccc4" L86 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)C[C@H]2CNCCCNCCc3ccccc3CNC(=O)CN4C(=CN=C(C4=O)N2)Cl" L86 SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)CC2CNCCCNCCc3ccccc3CNC(=O)CN4C(=CN=C(C4=O)N2)Cl" L86 InChI InChI 1.03 "InChI=1S/C27H33ClN6O2/c28-24-18-32-26-27(36)34(24)19-25(35)31-16-22-10-5-4-9-21(22)11-14-29-12-6-13-30-17-23(33-26)15-20-7-2-1-3-8-20/h1-5,7-10,18,23,29-30H,6,11-17,19H2,(H,31,35)(H,32,33)/t23-/m0/s1" L86 InChIKey InChI 1.03 LYVSCNRRXJZCRV-QHCPKHFHSA-N # _pdbx_chem_comp_identifier.comp_id L86 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program ACDLabs _pdbx_chem_comp_identifier.program_version 10.04 _pdbx_chem_comp_identifier.identifier "(11S)-11-benzyl-6-chloro-1,2,10,11,12,13,14,15,16,17,18,19-dodecahydro-5,9-methano-2,5,8,10,13,17-benzohexaazacyclohenicosine-3,24(4H)-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 L86 "Create component" 2003-01-21 RCSB L86 "Modify descriptor" 2011-06-04 RCSB L86 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id L86 _pdbx_chem_comp_synonyms.name "COMPOUND 31" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##