data_6LX # _chem_comp.id 6LX _chem_comp.name "N-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-7-chloro-4-oxo-4H-chromen-2-yl)-2-methylpropyl]-4-methylbenzamide" _chem_comp.type non-polymer _chem_comp.pdbx_type ? _chem_comp.formula "C31 H33 Cl N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-04-29 _chem_comp.pdbx_modified_date 2014-09-12 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces MJQ _chem_comp.formula_weight 517.058 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6LX _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 4AS7 _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 6LX CAW CAW C 0 1 Y N N 47.832 9.227 -5.810 4.420 0.297 -1.057 CAW 6LX 1 6LX CAX CAX C 0 1 Y N N 47.272 10.282 -6.499 5.270 -0.361 -1.921 CAX 6LX 2 6LX CAY CAY C 0 1 Y N N 47.917 11.511 -6.548 5.207 -1.738 -2.043 CAY 6LX 3 6LX CAZ CAZ C 0 1 N N N 47.262 12.672 -7.318 6.138 -2.451 -2.990 CAZ 6LX 4 6LX CAO CAO C 0 1 Y N N 49.126 11.689 -5.885 4.294 -2.464 -1.300 CAO 6LX 5 6LX CAN CAN C 0 1 Y N N 49.690 10.649 -5.174 3.438 -1.818 -0.431 CAN 6LX 6 6LX CAM CAM C 0 1 Y N N 49.012 9.432 -5.124 3.496 -0.429 -0.304 CAM 6LX 7 6LX CAL CAL C 0 1 N N N 49.635 8.250 -4.440 2.586 0.270 0.629 CAL 6LX 8 6LX OAV OAV O 0 1 N N N 50.195 7.450 -5.197 2.942 1.299 1.169 OAV 6LX 9 6LX NAK NAK N 0 1 N N N 49.600 8.147 -3.103 1.362 -0.235 0.880 NAK 6LX 10 6LX CAU CAU C 0 1 N N N 50.239 6.971 -2.441 1.007 -1.572 0.398 CAU 6LX 11 6LX CBC CBC C 0 1 N N N 49.385 5.675 -2.422 1.028 -2.558 1.568 CBC 6LX 12 6LX CBD CBD C 0 1 N N N 49.073 5.089 -3.813 0.658 -3.954 1.065 CBD 6LX 13 6LX NBE NBE N 0 1 N N N 48.240 3.877 -3.639 0.678 -4.901 2.188 NBE 6LX 14 6LX CAJ CAJ C 0 1 N N R 48.873 9.123 -2.247 0.385 0.555 1.635 CAJ 6LX 15 6LX CAB CAB C 0 1 N N N 49.755 10.264 -1.593 0.211 -0.049 3.030 CAB 6LX 16 6LX CAA CAA C 0 1 N N N 49.158 10.927 -0.353 1.554 -0.035 3.763 CAA 6LX 17 6LX CAC CAC C 0 1 N N N 51.236 9.923 -1.445 -0.809 0.775 3.819 CAC 6LX 18 6LX CAI CAI C 0 1 N N N 47.886 8.407 -1.310 -0.937 0.541 0.913 CAI 6LX 19 6LX OAH OAH O 0 1 N N N 48.495 7.709 -0.341 -1.419 -0.629 0.483 OAH 6LX 20 6LX CAG CAG C 0 1 Y N N 47.680 7.053 0.504 -2.595 -0.730 -0.171 CAG 6LX 21 6LX CAF CAF C 0 1 Y N N 48.306 6.334 1.521 -3.069 -1.962 -0.605 CAF 6LX 22 6LX CAE CAE C 0 1 Y N N 47.539 5.633 2.445 -4.276 -2.034 -1.271 CAE 6LX 23 6LX CLA CLA CL 0 0 N N N 48.317 4.769 3.740 -4.867 -3.574 -1.813 CLA 6LX 24 6LX CAP CAP C 0 1 Y N N 46.134 5.636 2.340 -5.022 -0.888 -1.513 CAP 6LX 25 6LX CAQ CAQ C 0 1 Y N N 45.521 6.344 1.311 -4.571 0.333 -1.093 CAQ 6LX 26 6LX CAR CAR C 0 1 Y N N 46.291 7.041 0.403 -3.355 0.424 -0.419 CAR 6LX 27 6LX CAS CAS C 0 1 N N N 45.678 7.753 -0.619 -2.830 1.720 0.052 CAS 6LX 28 6LX OBA OBA O 0 1 N N N 44.439 7.766 -0.677 -3.443 2.759 -0.132 OBA 6LX 29 6LX CAT CAT C 0 1 N N N 46.493 8.467 -1.518 -1.584 1.707 0.734 CAT 6LX 30 6LX CBB CBB C 0 1 N N N 45.914 9.293 -2.668 -0.988 2.992 1.249 CBB 6LX 31 6LX CBG CBG C 0 1 Y N N 45.876 10.794 -2.272 -0.285 3.705 0.124 CBG 6LX 32 6LX CBF CBF C 0 1 Y N N 45.273 11.190 -1.095 1.008 3.353 -0.217 CBF 6LX 33 6LX CBI CBI C 0 1 Y N N 45.251 12.538 -0.742 1.653 4.008 -1.249 CBI 6LX 34 6LX CBJ CBJ C 0 1 Y N N 45.831 13.509 -1.552 1.007 5.016 -1.940 CBJ 6LX 35 6LX CBK CBK C 0 1 Y N N 46.427 13.111 -2.743 -0.286 5.368 -1.599 CBK 6LX 36 6LX CBH CBH C 0 1 Y N N 46.450 11.765 -3.102 -0.934 4.709 -0.571 CBH 6LX 37 6LX HAN HAN H 0 1 N N N 50.636 10.775 -4.668 2.725 -2.385 0.148 HAN 6LX 38 6LX HAO HAO H 0 1 N N N 49.626 12.645 -5.926 4.249 -3.538 -1.400 HAO 6LX 39 6LX HAZ1 HAZ1 H 0 0 N N N 47.608 12.662 -8.362 7.054 -2.721 -2.464 HAZ1 6LX 40 6LX HAZ2 HAZ2 H 0 0 N N N 46.168 12.557 -7.293 5.655 -3.353 -3.365 HAZ2 6LX 41 6LX HAZ3 HAZ3 H 0 0 N N N 47.541 13.627 -6.849 6.379 -1.794 -3.826 HAZ3 6LX 42 6LX HAX HAX H 0 1 N N N 46.326 10.152 -7.004 5.986 0.199 -2.504 HAX 6LX 43 6LX HAW HAW H 0 1 N N N 47.356 8.258 -5.807 4.473 1.371 -0.959 HAW 6LX 44 6LX HAU1 HAU1 H 0 0 N N N 51.178 6.752 -2.971 0.009 -1.548 -0.039 HAU1 6LX 45 6LX HAU2 HAU2 H 0 0 N N N 50.461 7.247 -1.400 1.727 -1.889 -0.357 HAU2 6LX 46 6LX HAJ HAJ H 0 1 N N N 48.224 9.670 -2.947 0.740 1.582 1.725 HAJ 6LX 47 6LX HBC1 HBC1 H 0 0 N N N 49.930 4.914 -1.844 2.026 -2.582 2.005 HBC1 6LX 48 6LX HBC2 HBC2 H 0 0 N N N 48.431 5.901 -1.923 0.308 -2.241 2.323 HBC2 6LX 49 6LX HBD1 HBD1 H 0 0 N N N 48.527 5.831 -4.414 -0.340 -3.930 0.628 HBD1 6LX 50 6LX HBD2 HBD2 H 0 0 N N N 50.011 4.824 -4.322 1.378 -4.271 0.310 HBD2 6LX 51 6LX HBE1 HBE1 H 0 0 N N N 48.029 3.485 -4.535 0.066 -4.595 2.930 HBE1 6LX 52 6LX HBE2 HBE2 H 0 0 N N N 48.739 3.206 -3.091 0.437 -5.831 1.882 HBE2 6LX 53 6LX HAB HAB H 0 1 N N N 49.742 11.061 -2.351 -0.143 -1.076 2.940 HAB 6LX 54 6LX HAA1 HAA1 H 0 0 N N N 49.847 11.700 0.018 1.908 0.992 3.853 HAA1 6LX 55 6LX HAA2 HAA2 H 0 0 N N N 48.195 11.390 -0.613 1.430 -0.465 4.757 HAA2 6LX 56 6LX HAA3 HAA3 H 0 0 N N N 49.002 10.169 0.429 2.280 -0.623 3.201 HAA3 6LX 57 6LX HAC1 HAC1 H 0 0 N N N 51.764 10.771 -0.984 -1.765 0.766 3.296 HAC1 6LX 58 6LX HAC2 HAC2 H 0 0 N N N 51.345 9.033 -0.808 -0.933 0.345 4.813 HAC2 6LX 59 6LX HAC3 HAC3 H 0 0 N N N 51.666 9.719 -2.437 -0.454 1.802 3.909 HAC3 6LX 60 6LX HAF HAF H 0 1 N N N 49.384 6.321 1.591 -2.497 -2.859 -0.423 HAF 6LX 61 6LX HAP HAP H 0 1 N N N 45.535 5.091 3.055 -5.964 -0.961 -2.035 HAP 6LX 62 6LX HAQ HAQ H 0 1 N N N 44.445 6.348 1.223 -5.155 1.222 -1.284 HAQ 6LX 63 6LX HBB1 HBB1 H 0 0 N N N 46.544 9.167 -3.561 -1.781 3.628 1.644 HBB1 6LX 64 6LX HBB2 HBB2 H 0 0 N N N 44.893 8.948 -2.888 -0.274 2.769 2.041 HBB2 6LX 65 6LX HBH HBH H 0 1 N N N 46.915 11.467 -4.030 -1.945 4.981 -0.307 HBH 6LX 66 6LX HBF HBF H 0 1 N N N 44.818 10.455 -0.448 1.513 2.566 0.323 HBF 6LX 67 6LX HBK HBK H 0 1 N N N 46.874 13.848 -3.393 -0.791 6.156 -2.138 HBK 6LX 68 6LX HBJ HBJ H 0 1 N N N 45.818 14.549 -1.262 1.511 5.528 -2.746 HBJ 6LX 69 6LX HBI HBI H 0 1 N N N 44.774 12.835 0.180 2.663 3.733 -1.515 HBI 6LX 70 # 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 6LX CAN CAO DOUB Y N 1 6LX CAN CAM SING Y N 2 6LX CAO CAY SING Y N 3 6LX CAY CAZ SING N N 4 6LX CAY CAX DOUB Y N 5 6LX CAX CAW SING Y N 6 6LX CAW CAM DOUB Y N 7 6LX CAM CAL SING N N 8 6LX CAL OAV DOUB N N 9 6LX CAL NAK SING N N 10 6LX NAK CAU SING N N 11 6LX NAK CAJ SING N N 12 6LX CAU CBC SING N N 13 6LX CBC CBD SING N N 14 6LX CBD NBE SING N N 15 6LX CAJ CAB SING N N 16 6LX CAJ CAI SING N N 17 6LX CAB CAA SING N N 18 6LX CAB CAC SING N N 19 6LX CAI OAH SING N N 20 6LX CAI CAT DOUB N N 21 6LX OAH CAG SING N N 22 6LX CAG CAF SING Y N 23 6LX CAG CAR DOUB Y N 24 6LX CAF CAE DOUB Y N 25 6LX CAE CLA SING N N 26 6LX CAE CAP SING Y N 27 6LX CAP CAQ DOUB Y N 28 6LX CAQ CAR SING Y N 29 6LX CAR CAS SING N N 30 6LX CAS OBA DOUB N N 31 6LX CAS CAT SING N N 32 6LX CAT CBB SING N N 33 6LX CBB CBG SING N N 34 6LX CBG CBH DOUB Y N 35 6LX CBG CBF SING Y N 36 6LX CBH CBK SING Y N 37 6LX CBK CBJ DOUB Y N 38 6LX CBJ CBI SING Y N 39 6LX CBI CBF DOUB Y N 40 6LX CAN HAN SING N N 41 6LX CAO HAO SING N N 42 6LX CAZ HAZ1 SING N N 43 6LX CAZ HAZ2 SING N N 44 6LX CAZ HAZ3 SING N N 45 6LX CAX HAX SING N N 46 6LX CAW HAW SING N N 47 6LX CAU HAU1 SING N N 48 6LX CAU HAU2 SING N N 49 6LX CAJ HAJ SING N N 50 6LX CBC HBC1 SING N N 51 6LX CBC HBC2 SING N N 52 6LX CBD HBD1 SING N N 53 6LX CBD HBD2 SING N N 54 6LX NBE HBE1 SING N N 55 6LX NBE HBE2 SING N N 56 6LX CAB HAB SING N N 57 6LX CAA HAA1 SING N N 58 6LX CAA HAA2 SING N N 59 6LX CAA HAA3 SING N N 60 6LX CAC HAC1 SING N N 61 6LX CAC HAC2 SING N N 62 6LX CAC HAC3 SING N N 63 6LX CAF HAF SING N N 64 6LX CAP HAP SING N N 65 6LX CAQ HAQ SING N N 66 6LX CBB HBB1 SING N N 67 6LX CBB HBB2 SING N N 68 6LX CBH HBH SING N N 69 6LX CBF HBF SING N N 70 6LX CBK HBK SING N N 71 6LX CBJ HBJ SING N N 72 6LX CBI HBI SING N N 73 # 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 6LX SMILES ACDLabs 12.01 "O=C(c1ccc(cc1)C)N(CCCN)C(C=3Oc2cc(Cl)ccc2C(=O)C=3Cc4ccccc4)C(C)C" 6LX InChI InChI 1.03 "InChI=1S/C31H33ClN2O3/c1-20(2)28(34(17-7-16-33)31(36)23-12-10-21(3)11-13-23)30-26(18-22-8-5-4-6-9-22)29(35)25-15-14-24(32)19-27(25)37-30/h4-6,8-15,19-20,28H,7,16-18,33H2,1-3H3/t28-/m1/s1" 6LX InChIKey InChI 1.03 PGXYIBJJCLWJST-MUUNZHRXSA-N 6LX SMILES_CANONICAL CACTVS 3.385 "CC(C)[C@@H](N(CCCN)C(=O)c1ccc(C)cc1)C2=C(Cc3ccccc3)C(=O)c4ccc(Cl)cc4O2" 6LX SMILES CACTVS 3.385 "CC(C)[CH](N(CCCN)C(=O)c1ccc(C)cc1)C2=C(Cc3ccccc3)C(=O)c4ccc(Cl)cc4O2" 6LX SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1ccc(cc1)C(=O)N(CCCN)[C@@H](C2=C(C(=O)c3ccc(cc3O2)Cl)Cc4ccccc4)C(C)C" 6LX SMILES "OpenEye OEToolkits" 1.9.2 "Cc1ccc(cc1)C(=O)N(CCCN)C(C2=C(C(=O)c3ccc(cc3O2)Cl)Cc4ccccc4)C(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 6LX "SYSTEMATIC NAME" ACDLabs 12.01 "N-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-7-chloro-4-oxo-4H-chromen-2-yl)-2-methylpropyl]-4-methylbenzamide" 6LX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N-(3-azanylpropyl)-N-[(1R)-1-[7-chloranyl-4-oxidanylidene-3-(phenylmethyl)chromen-2-yl]-2-methyl-propyl]-4-methyl-benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6LX "Create component" 2012-04-29 EBI 6LX "Initial release" 2013-05-15 RCSB 6LX "Modify descriptor" 2014-09-05 RCSB 6LX "Other modification" 2014-09-12 EBI #