data_L7M # _chem_comp.id L7M _chem_comp.name "2-[1-(4-chlorobenzene-1-carbonyl)-5-methoxy-2-methyl-1H-indol-3-yl]-N-[4-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)butyl]acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C35 H37 Cl N4 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-11-10 _chem_comp.pdbx_modified_date 2018-11-09 _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 661.210 _chem_comp.one_letter_code ? _chem_comp.three_letter_code L7M _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 6BL3 _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 L7M CAA C1 C 0 1 Y N N -45.008 -21.766 32.521 -4.143 -1.235 1.639 CAA L7M 1 L7M CAB C2 C 0 1 N N N -46.057 -20.805 33.102 -2.740 -1.155 2.183 CAB L7M 2 L7M CAC C3 C 0 1 N N N -46.021 -19.449 32.382 -1.869 -0.393 1.217 CAC L7M 3 L7M CAE C4 C 0 1 Y N N -45.165 -22.490 31.424 -5.130 -0.353 1.850 CAE L7M 4 L7M CAG C5 C 0 1 Y N N -43.220 -22.909 32.229 -6.022 -1.943 0.523 CAG L7M 5 L7M CAH C6 C 0 1 Y N N -43.809 -22.016 33.039 -4.683 -2.289 0.773 CAH L7M 6 L7M CAI C7 C 0 1 N N N -43.857 -24.075 30.181 -7.440 -0.093 1.192 CAI L7M 7 L7M CAJ C8 C 0 1 Y N N -41.989 -23.336 32.519 -6.804 -2.764 -0.279 CAJ L7M 8 L7M CAK C9 C 0 1 Y N N -41.285 -22.894 33.628 -6.266 -3.910 -0.824 CAK L7M 9 L7M CAL C10 C 0 1 Y N N -41.897 -21.971 34.461 -4.941 -4.256 -0.579 CAL L7M 10 L7M CAM C11 C 0 1 Y N N -43.185 -21.547 34.130 -4.147 -3.451 0.217 CAM L7M 11 L7M CAP C12 C 0 1 Y N N -42.648 -24.139 29.475 -7.674 1.002 0.230 CAP L7M 12 L7M CAQ C13 C 0 1 Y N N -41.732 -23.092 29.419 -8.844 1.761 0.302 CAQ L7M 13 L7M CAR C14 C 0 1 Y N N -40.545 -23.230 28.712 -9.056 2.783 -0.599 CAR L7M 14 L7M CAS C15 C 0 1 Y N N -40.270 -24.404 28.025 -8.112 3.057 -1.574 CAS L7M 15 L7M CAT C16 C 0 1 Y N N -41.181 -25.451 28.064 -6.949 2.308 -1.651 CAT L7M 16 L7M CAU C17 C 0 1 Y N N -42.363 -25.313 28.785 -6.723 1.288 -0.752 CAU L7M 17 L7M CAW C18 C 0 1 N N N -44.960 -17.203 32.350 0.281 0.545 0.558 CAW L7M 18 L7M CAX C19 C 0 1 N N N -46.196 -16.346 32.628 1.705 0.627 1.111 CAX L7M 19 L7M CAY C20 C 0 1 N N N -46.081 -15.705 34.012 2.589 1.400 0.131 CAY L7M 20 L7M CAZ C21 C 0 1 N N N -46.855 -14.384 34.013 4.014 1.481 0.683 CAZ L7M 21 L7M CBC C22 C 0 1 Y N N -48.964 -12.010 34.320 7.336 1.432 0.652 CBC L7M 22 L7M CBF C23 C 0 1 Y N N -49.684 -12.476 35.421 7.711 0.511 -0.342 CBF L7M 23 L7M CBG C24 C 0 1 Y N N -49.812 -11.688 36.567 8.529 -0.591 0.007 CBG L7M 24 L7M CBH C25 C 0 1 Y N N -49.205 -10.425 36.569 8.950 -0.743 1.337 CBH L7M 25 L7M CBI C26 C 0 1 Y N N -48.485 -9.950 35.471 8.568 0.169 2.274 CBI L7M 26 L7M CBJ C27 C 0 1 Y N N -48.365 -10.748 34.339 7.763 1.253 1.931 CBJ L7M 27 L7M CBK C28 C 0 1 Y N N -50.274 -13.739 35.368 7.288 0.665 -1.673 CBK L7M 28 L7M CBL C29 C 0 1 Y N N -51.000 -14.250 36.441 7.666 -0.243 -2.616 CBL L7M 29 L7M CBM C30 C 0 1 Y N N -51.133 -13.473 37.584 8.469 -1.330 -2.285 CBM L7M 30 L7M CBN C31 C 0 1 Y N N -50.543 -12.210 37.654 8.906 -1.516 -0.990 CBN L7M 31 L7M CBP C32 C 0 1 N N N -46.432 -22.465 30.552 -5.011 0.894 2.688 CBP L7M 32 L7M CBR C33 C 0 1 N N N -41.784 -20.309 36.108 -5.299 -6.175 -1.936 CBR L7M 33 L7M CBS C34 C 0 1 N N N -49.571 -11.241 39.688 8.993 -3.871 -0.881 CBS L7M 34 L7M CBT C35 C 0 1 N N N -52.075 -11.093 39.142 10.964 -2.579 -1.436 CBT L7M 35 L7M NAD N1 N 0 1 N N N -45.148 -18.561 32.892 -0.566 -0.195 1.497 NAD L7M 36 L7M NAF N2 N 0 1 Y N N -44.055 -23.204 31.207 -6.265 -0.754 1.189 NAF L7M 37 L7M NBA N3 N 0 1 N N N -48.120 -14.525 33.281 4.860 2.222 -0.255 NBA L7M 38 L7M NBO N4 N 0 1 N N N -50.705 -11.493 38.780 9.711 -2.607 -0.670 NBO L7M 39 L7M OAN O1 O 0 1 N N N -46.764 -19.223 31.426 -2.341 0.042 0.188 OAN L7M 40 L7M OAO O2 O 0 1 N N N -44.725 -24.887 29.854 -8.307 -0.398 1.988 OAO L7M 41 L7M OBD O3 O 0 1 N N N -50.191 -13.312 32.295 6.084 3.512 1.456 OBD L7M 42 L7M OBE O4 O 0 1 N N N -47.899 -12.325 31.866 6.918 3.422 -0.898 OBE L7M 43 L7M OBQ O5 O 0 1 N N N -41.230 -21.514 35.565 -4.425 -5.389 -1.124 OBQ L7M 44 L7M SBB S1 S 0 1 N N N -48.804 -13.035 32.882 6.324 2.815 0.241 SBB L7M 45 L7M CLAV CL1 CL 0 0 N N N -38.799 -24.554 27.132 -8.390 4.341 -2.710 CLAV L7M 46 L7M H1 H1 H 0 1 N N N -45.850 -20.650 34.171 -2.752 -0.641 3.144 H1 L7M 47 L7M H2 H2 H 0 1 N N N -47.056 -21.249 32.983 -2.343 -2.161 2.314 H2 L7M 48 L7M H3 H3 H 0 1 N N N -41.522 -24.055 31.862 -7.834 -2.505 -0.475 H3 L7M 49 L7M H4 H4 H 0 1 N N N -40.290 -23.258 33.837 -6.879 -4.545 -1.447 H4 L7M 50 L7M H5 H5 H 0 1 N N N -43.687 -20.830 34.762 -3.119 -3.720 0.406 H5 L7M 51 L7M H6 H6 H 0 1 N N N -41.946 -22.165 29.930 -9.582 1.548 1.062 H6 L7M 52 L7M H7 H7 H 0 1 N N N -39.832 -22.419 28.697 -9.961 3.371 -0.544 H7 L7M 53 L7M H8 H8 H 0 1 N N N -40.973 -26.370 27.536 -6.217 2.527 -2.414 H8 L7M 54 L7M H9 H9 H 0 1 N N N -43.070 -26.129 28.809 -5.816 0.705 -0.813 H9 L7M 55 L7M H10 H10 H 0 1 N N N -44.798 -17.265 31.264 -0.116 1.552 0.428 H10 L7M 56 L7M H11 H11 H 0 1 N N N -44.083 -16.740 32.826 0.293 0.032 -0.403 H11 L7M 57 L7M H12 H12 H 0 1 N N N -46.272 -15.557 31.865 1.693 1.140 2.072 H12 L7M 58 L7M H13 H13 H 0 1 N N N -47.095 -16.979 32.592 2.102 -0.380 1.242 H13 L7M 59 L7M H14 H14 H 0 1 N N N -46.505 -16.382 34.769 2.601 0.886 -0.831 H14 L7M 60 L7M H15 H15 H 0 1 N N N -45.023 -15.513 34.243 2.192 2.407 -0.000 H15 L7M 61 L7M H16 H16 H 0 1 N N N -46.244 -13.607 33.532 4.002 1.995 1.645 H16 L7M 62 L7M H17 H17 H 0 1 N N N -47.069 -14.091 35.052 4.411 0.474 0.814 H17 L7M 63 L7M H18 H18 H 0 1 N N N -49.297 -9.801 37.445 9.574 -1.579 1.617 H18 L7M 64 L7M H19 H19 H 0 1 N N N -48.026 -8.973 35.501 8.894 0.050 3.296 H19 L7M 65 L7M H20 H20 H 0 1 N N N -47.813 -10.395 33.481 7.473 1.962 2.693 H20 L7M 66 L7M H21 H21 H 0 1 N N N -50.165 -14.335 34.474 6.663 1.502 -1.949 H21 L7M 67 L7M H22 H22 H 0 1 N N N -51.450 -15.230 36.385 7.336 -0.117 -3.636 H22 L7M 68 L7M H23 H23 H 0 1 N N N -51.697 -13.849 38.425 8.754 -2.036 -3.051 H23 L7M 69 L7M H24 H24 H 0 1 N N N -47.135 -23.235 30.903 -4.687 1.724 2.060 H24 L7M 70 L7M H25 H25 H 0 1 N N N -46.907 -21.475 30.624 -5.980 1.129 3.129 H25 L7M 71 L7M H26 H26 H 0 1 N N N -46.161 -22.667 29.505 -4.281 0.732 3.480 H26 L7M 72 L7M H27 H27 H 0 1 N N N -41.201 -20.001 36.989 -5.648 -5.577 -2.779 H27 L7M 73 L7M H28 H28 H 0 1 N N N -41.748 -19.514 35.348 -4.763 -7.049 -2.308 H28 L7M 74 L7M H29 H29 H 0 1 N N N -42.829 -20.487 36.404 -6.154 -6.499 -1.342 H29 L7M 75 L7M H30 H30 H 0 1 N N N -49.912 -10.640 40.544 8.697 -3.950 -1.926 H30 L7M 76 L7M H31 H31 H 0 1 N N N -49.171 -12.200 40.050 9.644 -4.706 -0.623 H31 L7M 77 L7M H32 H32 H 0 1 N N N -48.783 -10.696 39.148 8.105 -3.894 -0.249 H32 L7M 78 L7M H33 H33 H 0 1 N N N -52.054 -10.517 40.079 11.509 -1.663 -1.208 H33 L7M 79 L7M H34 H34 H 0 1 N N N -52.500 -10.472 38.339 11.574 -3.441 -1.166 H34 L7M 80 L7M H35 H35 H 0 1 N N N -52.695 -11.991 39.278 10.739 -2.612 -2.502 H35 L7M 81 L7M H36 H36 H 0 1 N N N -44.598 -18.837 33.680 -0.188 -0.543 2.320 H36 L7M 82 L7M H37 H37 H 0 1 N N N -48.766 -15.032 33.852 4.563 2.364 -1.168 H37 L7M 83 # 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 L7M CLAV CAS SING N N 1 L7M CAS CAT DOUB Y N 2 L7M CAS CAR SING Y N 3 L7M CAT CAU SING Y N 4 L7M CAR CAQ DOUB Y N 5 L7M CAU CAP DOUB Y N 6 L7M CAQ CAP SING Y N 7 L7M CAP CAI SING N N 8 L7M OAO CAI DOUB N N 9 L7M CAI NAF SING N N 10 L7M CBP CAE SING N N 11 L7M NAF CAE SING Y N 12 L7M NAF CAG SING Y N 13 L7M CAE CAA DOUB Y N 14 L7M OAN CAC DOUB N N 15 L7M OBE SBB DOUB N N 16 L7M CAG CAJ DOUB Y N 17 L7M CAG CAH SING Y N 18 L7M OBD SBB DOUB N N 19 L7M CAW CAX SING N N 20 L7M CAW NAD SING N N 21 L7M CAC NAD SING N N 22 L7M CAC CAB SING N N 23 L7M CAJ CAK SING Y N 24 L7M CAA CAH SING Y N 25 L7M CAA CAB SING N N 26 L7M CAX CAY SING N N 27 L7M SBB NBA SING N N 28 L7M SBB CBC SING N N 29 L7M CAH CAM DOUB Y N 30 L7M NBA CAZ SING N N 31 L7M CAK CAL DOUB Y N 32 L7M CAY CAZ SING N N 33 L7M CAM CAL SING Y N 34 L7M CBC CBJ DOUB Y N 35 L7M CBC CBF SING Y N 36 L7M CBJ CBI SING Y N 37 L7M CAL OBQ SING N N 38 L7M CBK CBF DOUB Y N 39 L7M CBK CBL SING Y N 40 L7M CBF CBG SING Y N 41 L7M CBI CBH DOUB Y N 42 L7M OBQ CBR SING N N 43 L7M CBL CBM DOUB Y N 44 L7M CBG CBH SING Y N 45 L7M CBG CBN DOUB Y N 46 L7M CBM CBN SING Y N 47 L7M CBN NBO SING N N 48 L7M NBO CBT SING N N 49 L7M NBO CBS SING N N 50 L7M CAB H1 SING N N 51 L7M CAB H2 SING N N 52 L7M CAJ H3 SING N N 53 L7M CAK H4 SING N N 54 L7M CAM H5 SING N N 55 L7M CAQ H6 SING N N 56 L7M CAR H7 SING N N 57 L7M CAT H8 SING N N 58 L7M CAU H9 SING N N 59 L7M CAW H10 SING N N 60 L7M CAW H11 SING N N 61 L7M CAX H12 SING N N 62 L7M CAX H13 SING N N 63 L7M CAY H14 SING N N 64 L7M CAY H15 SING N N 65 L7M CAZ H16 SING N N 66 L7M CAZ H17 SING N N 67 L7M CBH H18 SING N N 68 L7M CBI H19 SING N N 69 L7M CBJ H20 SING N N 70 L7M CBK H21 SING N N 71 L7M CBL H22 SING N N 72 L7M CBM H23 SING N N 73 L7M CBP H24 SING N N 74 L7M CBP H25 SING N N 75 L7M CBP H26 SING N N 76 L7M CBR H27 SING N N 77 L7M CBR H28 SING N N 78 L7M CBR H29 SING N N 79 L7M CBS H30 SING N N 80 L7M CBS H31 SING N N 81 L7M CBS H32 SING N N 82 L7M CBT H33 SING N N 83 L7M CBT H34 SING N N 84 L7M CBT H35 SING N N 85 L7M NAD H36 SING N N 86 L7M NBA H37 SING N N 87 # 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 L7M SMILES ACDLabs 12.01 "c2(c1c(ccc(OC)c1)n(c2C)C(c3ccc(cc3)Cl)=O)CC(NCCCCNS(c4cccc5c4cccc5N(C)C)(=O)=O)=O" L7M InChI InChI 1.03 "InChI=1S/C35H37ClN4O5S/c1-23-29(30-21-26(45-4)17-18-32(30)40(23)35(42)24-13-15-25(36)16-14-24)22-34(41)37-19-5-6-20-38-46(43,44)33-12-8-9-27-28(33)10-7-11-31(27)39(2)3/h7-18,21,38H,5-6,19-20,22H2,1-4H3,(H,37,41)" L7M InChIKey InChI 1.03 YGEBTZVDTLWCOG-UHFFFAOYSA-N L7M SMILES_CANONICAL CACTVS 3.385 "COc1ccc2n(c(C)c(CC(=O)NCCCCN[S](=O)(=O)c3cccc4c(cccc34)N(C)C)c2c1)C(=O)c5ccc(Cl)cc5" L7M SMILES CACTVS 3.385 "COc1ccc2n(c(C)c(CC(=O)NCCCCN[S](=O)(=O)c3cccc4c(cccc34)N(C)C)c2c1)C(=O)c5ccc(Cl)cc5" L7M SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c(c2cc(ccc2n1C(=O)c3ccc(cc3)Cl)OC)CC(=O)NCCCCNS(=O)(=O)c4cccc5c4cccc5N(C)C" L7M SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c(c2cc(ccc2n1C(=O)c3ccc(cc3)Cl)OC)CC(=O)NCCCCNS(=O)(=O)c4cccc5c4cccc5N(C)C" # 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 L7M "SYSTEMATIC NAME" ACDLabs 12.01 "2-[1-(4-chlorobenzene-1-carbonyl)-5-methoxy-2-methyl-1H-indol-3-yl]-N-[4-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)butyl]acetamide" L7M "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-[1-(4-chlorophenyl)carbonyl-5-methoxy-2-methyl-indol-3-yl]-~{N}-[4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]butyl]ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site L7M "Create component" 2017-11-10 RCSB L7M "Initial release" 2018-11-14 RCSB #