data_O5S # _chem_comp.id O5S _chem_comp.name "2-[5-chloro-2-cyclopropyl-3-(5-methoxy-3,4-dihydroisoquinoline-2(1H)-carbonyl)-7-methyl-1H-indol-1-yl]-N-(1-propanoylazetidin-3-yl)acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C31 H35 Cl N4 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-06-12 _chem_comp.pdbx_modified_date 2019-08-23 _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 563.087 _chem_comp.one_letter_code ? _chem_comp.three_letter_code O5S _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 6P8Z _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 O5S C01 C1 C 0 1 N N N -1.714 -14.467 25.034 9.267 -3.089 -1.986 C01 O5S 1 O5S C02 C2 C 0 1 N N N -0.367 -15.109 25.404 8.104 -2.107 -1.829 C02 O5S 2 O5S C03 C3 C 0 1 N N N 0.535 -14.167 26.234 7.786 -1.937 -0.366 C03 O5S 3 O5S O04 O1 O 0 1 N N N 1.224 -13.358 25.715 8.425 -2.542 0.469 O04 O5S 4 O5S N05 N1 N 0 1 N N N 0.531 -14.282 27.688 6.789 -1.113 0.015 N05 O5S 5 O5S C06 C4 C 0 1 N N N -0.203 -15.154 28.654 6.193 -0.692 1.292 C06 O5S 6 O5S C07 C5 C 0 1 N N N 0.428 -14.408 29.776 4.882 -0.440 0.534 C07 O5S 7 O5S C08 C6 C 0 1 N N N 1.229 -13.589 28.821 5.825 -0.233 -0.662 C08 O5S 8 O5S N09 N2 N 0 1 N N N 1.226 -15.374 30.543 4.171 0.771 0.951 N09 O5S 9 O5S C10 C7 C 0 1 N N N 1.752 -15.024 31.862 2.838 0.865 0.774 C10 O5S 10 O5S O11 O2 O 0 1 N N N 1.545 -13.937 32.309 2.228 -0.053 0.269 O11 O5S 11 O5S C12 C8 C 0 1 N N N 2.582 -16.082 32.649 2.107 2.111 1.202 C12 O5S 12 O5S N13 N3 N 0 1 Y N N 3.047 -15.415 33.875 0.680 1.967 0.904 N13 O5S 13 O5S C14 C9 C 0 1 Y N N 2.413 -15.475 35.063 -0.246 1.487 1.770 C14 O5S 14 O5S C15 C10 C 0 1 N N N 1.106 -16.243 35.399 0.039 1.025 3.175 C15 O5S 15 O5S C16 C11 C 0 1 N N N -0.180 -15.585 34.872 -1.036 0.192 3.877 C16 O5S 16 O5S C17 C12 C 0 1 N N N -0.122 -16.095 36.311 -0.792 1.641 4.303 C17 O5S 17 O5S C18 C13 C 0 1 Y N N 3.153 -14.703 35.967 -1.474 1.486 1.177 C18 O5S 18 O5S C19 C14 C 0 1 N N N 2.857 -14.449 37.487 -2.740 1.043 1.778 C19 O5S 19 O5S O20 O3 O 0 1 N N N 3.045 -15.316 38.278 -3.436 1.836 2.382 O20 O5S 20 O5S N21 N4 N 0 1 N N N 2.395 -13.107 37.916 -3.129 -0.242 1.658 N21 O5S 21 O5S C22 C15 C 0 1 N N N 2.082 -12.809 39.314 -4.391 -0.717 2.248 C22 O5S 22 O5S C23 C16 C 0 1 N N N 0.534 -12.712 39.431 -5.306 -1.158 1.107 C23 O5S 23 O5S C24 C17 C 0 1 Y N N -0.071 -11.911 38.229 -4.566 -2.039 0.135 C24 O5S 24 O5S C25 C18 C 0 1 Y N N -1.442 -11.486 38.339 -5.323 -2.857 -0.703 C25 O5S 25 O5S O26 O4 O 0 1 N N N -2.176 -11.829 39.508 -6.678 -2.846 -0.612 O26 O5S 26 O5S C27 C19 C 0 1 N N N -3.216 -10.943 39.907 -7.395 -3.707 -1.498 C27 O5S 27 O5S C28 C20 C 0 1 Y N N -2.026 -10.763 37.286 -4.702 -3.680 -1.627 C28 O5S 28 O5S C29 C21 C 0 1 Y N N -1.277 -10.438 36.141 -3.324 -3.689 -1.722 C29 O5S 29 O5S C30 C22 C 0 1 Y N N 0.062 -10.844 36.037 -2.575 -2.881 -0.891 C30 O5S 30 O5S C31 C23 C 0 1 Y N N 0.667 -11.590 37.106 -3.193 -2.059 0.042 C31 O5S 31 O5S C32 C24 C 0 1 N N N 2.134 -12.030 36.990 -2.315 -1.221 0.930 C32 O5S 32 O5S C33 C25 C 0 1 Y N N 4.278 -14.157 35.249 -1.282 2.017 -0.185 C33 O5S 33 O5S C34 C26 C 0 1 Y N N 5.350 -13.311 35.669 -2.135 2.258 -1.259 C34 O5S 34 O5S C35 C27 C 0 1 Y N N 6.315 -12.950 34.711 -1.627 2.776 -2.431 C35 O5S 35 O5S CL36 CL1 CL 0 0 N N N 7.644 -11.880 35.191 -2.686 3.078 -3.773 CL36 O5S 36 O5S C37 C28 C 0 1 Y N N 6.237 -13.404 33.380 -0.272 3.056 -2.543 C37 O5S 37 O5S C38 C29 C 0 1 Y N N 5.183 -14.238 32.979 0.583 2.822 -1.488 C38 O5S 38 O5S C39 C30 C 0 1 N N N 5.140 -14.715 31.512 2.051 3.131 -1.625 C39 O5S 39 O5S C40 C31 C 0 1 Y N N 4.186 -14.619 33.958 0.088 2.305 -0.295 C40 O5S 40 O5S H1 H1 H 0 1 N N N -2.311 -15.180 24.447 10.143 -2.702 -1.466 H1 O5S 41 O5S H2 H2 H 0 1 N N N -2.258 -14.202 25.952 8.989 -4.053 -1.561 H2 O5S 42 O5S H3 H3 H 0 1 N N N -1.536 -13.559 24.438 9.498 -3.213 -3.044 H3 O5S 43 O5S H4 H4 H 0 1 N N N -0.560 -16.019 25.991 8.383 -1.143 -2.254 H4 O5S 44 O5S H5 H5 H 0 1 N N N 0.162 -15.376 24.477 7.228 -2.495 -2.349 H5 O5S 45 O5S H6 H6 H 0 1 N N N -1.298 -15.059 28.607 6.123 -1.497 2.024 H6 O5S 46 O5S H7 H7 H 0 1 N N N 0.075 -16.217 28.605 6.639 0.214 1.702 H7 O5S 47 O5S H8 H8 H 0 1 N N N -0.281 -13.824 30.381 4.235 -1.314 0.456 H8 O5S 48 O5S H9 H9 H 0 1 N N N 2.313 -13.771 28.865 6.174 0.794 -0.768 H9 O5S 49 O5S H10 H10 H 0 1 N N N 1.036 -12.508 28.879 5.442 -0.646 -1.595 H10 O5S 50 O5S H11 H11 H 0 1 N N N 1.411 -16.279 30.160 4.659 1.506 1.355 H11 O5S 51 O5S H12 H12 H 0 1 N N N 1.953 -16.948 32.902 2.241 2.260 2.274 H12 O5S 52 O5S H13 H13 H 0 1 N N N 3.441 -16.416 32.048 2.506 2.970 0.663 H13 O5S 53 O5S H14 H14 H 0 1 N N N 1.177 -17.277 35.030 1.081 0.787 3.390 H14 O5S 54 O5S H15 H15 H 0 1 N N N -0.202 -14.503 34.673 -1.949 -0.022 3.321 H15 O5S 55 O5S H16 H16 H 0 1 N N N -0.800 -16.107 34.128 -0.701 -0.595 4.553 H16 O5S 56 O5S H17 H17 H 0 1 N N N -0.103 -15.380 37.147 -0.297 1.807 5.260 H17 O5S 57 O5S H18 H18 H 0 1 N N N -0.700 -16.984 36.602 -1.544 2.380 4.028 H18 O5S 58 O5S H19 H19 H 0 1 N N N 2.459 -13.613 39.964 -4.194 -1.561 2.910 H19 O5S 59 O5S H20 H20 H 0 1 N N N 2.542 -11.854 39.607 -4.863 0.090 2.809 H20 O5S 60 O5S H21 H21 H 0 1 N N N 0.276 -12.201 40.370 -6.152 -1.710 1.518 H21 O5S 61 O5S H22 H22 H 0 1 N N N 0.109 -13.727 39.437 -5.674 -0.277 0.582 H22 O5S 62 O5S H23 H23 H 0 1 N N N -3.696 -11.328 40.819 -8.466 -3.601 -1.322 H23 O5S 63 O5S H24 H24 H 0 1 N N N -2.793 -9.948 40.108 -7.168 -3.437 -2.530 H24 O5S 64 O5S H25 H25 H 0 1 N N N -3.963 -10.869 39.103 -7.098 -4.741 -1.320 H25 O5S 65 O5S H26 H26 H 0 1 N N N -3.059 -10.454 37.356 -5.294 -4.314 -2.271 H26 O5S 66 O5S H27 H27 H 0 1 N N N -1.733 -9.875 35.340 -2.835 -4.326 -2.443 H27 O5S 67 O5S H28 H28 H 0 1 N N N 0.636 -10.597 35.156 -1.498 -2.887 -0.968 H28 O5S 68 O5S H29 H29 H 0 1 N N N 2.332 -12.374 35.964 -1.577 -0.698 0.322 H29 O5S 69 O5S H30 H30 H 0 1 N N N 2.790 -11.179 37.225 -1.803 -1.865 1.646 H30 O5S 70 O5S H31 H31 H 0 1 N N N 5.417 -12.960 36.688 -3.190 2.040 -1.174 H31 O5S 71 O5S H32 H32 H 0 1 N N N 6.991 -13.109 32.666 0.116 3.461 -3.466 H32 O5S 72 O5S H33 H33 H 0 1 N N N 5.694 -15.661 31.417 2.254 4.121 -1.216 H33 O5S 73 O5S H34 H34 H 0 1 N N N 4.094 -14.871 31.208 2.631 2.387 -1.079 H34 O5S 74 O5S H35 H35 H 0 1 N N N 5.601 -13.954 30.865 2.331 3.108 -2.678 H35 O5S 75 # # 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 O5S C01 C02 SING N N 1 O5S C02 C03 SING N N 2 O5S O04 C03 DOUB N N 3 O5S C03 N05 SING N N 4 O5S N05 C06 SING N N 5 O5S N05 C08 SING N N 6 O5S C06 C07 SING N N 7 O5S C08 C07 SING N N 8 O5S C07 N09 SING N N 9 O5S N09 C10 SING N N 10 O5S C39 C38 SING N N 11 O5S C10 O11 DOUB N N 12 O5S C10 C12 SING N N 13 O5S C12 N13 SING N N 14 O5S C38 C37 DOUB Y N 15 O5S C38 C40 SING Y N 16 O5S C37 C35 SING Y N 17 O5S N13 C40 SING Y N 18 O5S N13 C14 SING Y N 19 O5S C40 C33 DOUB Y N 20 O5S C35 CL36 SING N N 21 O5S C35 C34 DOUB Y N 22 O5S C16 C15 SING N N 23 O5S C16 C17 SING N N 24 O5S C14 C15 SING N N 25 O5S C14 C18 DOUB Y N 26 O5S C33 C34 SING Y N 27 O5S C33 C18 SING Y N 28 O5S C15 C17 SING N N 29 O5S C18 C19 SING N N 30 O5S C30 C29 DOUB Y N 31 O5S C30 C31 SING Y N 32 O5S C29 C28 SING Y N 33 O5S C32 C31 SING N N 34 O5S C32 N21 SING N N 35 O5S C31 C24 DOUB Y N 36 O5S C28 C25 DOUB Y N 37 O5S C19 N21 SING N N 38 O5S C19 O20 DOUB N N 39 O5S N21 C22 SING N N 40 O5S C24 C25 SING Y N 41 O5S C24 C23 SING N N 42 O5S C25 O26 SING N N 43 O5S C22 C23 SING N N 44 O5S O26 C27 SING N N 45 O5S C01 H1 SING N N 46 O5S C01 H2 SING N N 47 O5S C01 H3 SING N N 48 O5S C02 H4 SING N N 49 O5S C02 H5 SING N N 50 O5S C06 H6 SING N N 51 O5S C06 H7 SING N N 52 O5S C07 H8 SING N N 53 O5S C08 H9 SING N N 54 O5S C08 H10 SING N N 55 O5S N09 H11 SING N N 56 O5S C12 H12 SING N N 57 O5S C12 H13 SING N N 58 O5S C15 H14 SING N N 59 O5S C16 H15 SING N N 60 O5S C16 H16 SING N N 61 O5S C17 H17 SING N N 62 O5S C17 H18 SING N N 63 O5S C22 H19 SING N N 64 O5S C22 H20 SING N N 65 O5S C23 H21 SING N N 66 O5S C23 H22 SING N N 67 O5S C27 H23 SING N N 68 O5S C27 H24 SING N N 69 O5S C27 H25 SING N N 70 O5S C28 H26 SING N N 71 O5S C29 H27 SING N N 72 O5S C30 H28 SING N N 73 O5S C32 H29 SING N N 74 O5S C32 H30 SING N N 75 O5S C34 H31 SING N N 76 O5S C37 H32 SING N N 77 O5S C39 H33 SING N N 78 O5S C39 H34 SING N N 79 O5S C39 H35 SING N N 80 # # 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 O5S SMILES ACDLabs 12.01 "CCC(N6CC(NC(=O)Cn1c5c(c(c1C2CC2)C(N4CCc3c(OC)cccc3C4)=O)cc(Cl)cc5C)C6)=O" O5S InChI InChI 1.03 "InChI=1S/C31H35ClN4O4/c1-4-27(38)35-15-22(16-35)33-26(37)17-36-29-18(2)12-21(32)13-24(29)28(30(36)19-8-9-19)31(39)34-11-10-23-20(14-34)6-5-7-25(23)40-3/h5-7,12-13,19,22H,4,8-11,14-17H2,1-3H3,(H,33,37)" O5S InChIKey InChI 1.03 DLHKDPGFCFXJMF-UHFFFAOYSA-N O5S SMILES_CANONICAL CACTVS 3.385 "CCC(=O)N1CC(C1)NC(=O)Cn2c(C3CC3)c(C(=O)N4CCc5c(C4)cccc5OC)c6cc(Cl)cc(C)c26" O5S SMILES CACTVS 3.385 "CCC(=O)N1CC(C1)NC(=O)Cn2c(C3CC3)c(C(=O)N4CCc5c(C4)cccc5OC)c6cc(Cl)cc(C)c26" O5S SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCC(=O)N1CC(C1)NC(=O)Cn2c3c(cc(cc3c(c2C4CC4)C(=O)N5CCc6c(cccc6OC)C5)Cl)C" O5S SMILES "OpenEye OEToolkits" 2.0.7 "CCC(=O)N1CC(C1)NC(=O)Cn2c3c(cc(cc3c(c2C4CC4)C(=O)N5CCc6c(cccc6OC)C5)Cl)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 O5S "SYSTEMATIC NAME" ACDLabs 12.01 "2-[5-chloro-2-cyclopropyl-3-(5-methoxy-3,4-dihydroisoquinoline-2(1H)-carbonyl)-7-methyl-1H-indol-1-yl]-N-(1-propanoylazetidin-3-yl)acetamide" O5S "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-[5-chloranyl-2-cyclopropyl-3-[(5-methoxy-3,4-dihydro-1~{H}-isoquinolin-2-yl)carbonyl]-7-methyl-indol-1-yl]-~{N}-(1-propanoylazetidin-3-yl)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 O5S "Create component" 2019-06-12 RCSB O5S "Initial release" 2019-08-28 RCSB ##