data_62M # _chem_comp.id 62M _chem_comp.name "[6-hydroxy-3-(3-methylbenzyl)-1H-indazol-5-yl][(3S)-3-hydroxypyrrolidin-1-yl]methanone" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H21 N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-01-18 _chem_comp.pdbx_modified_date 2016-04-22 _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 351.399 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 62M _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 5HNB _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 62M C2 C1 C 0 1 N N S -2.059 13.095 -11.009 4.943 -1.911 -0.683 C2 62M 1 62M C4 C2 C 0 1 N N N -2.204 14.637 -10.961 3.722 -2.009 -1.635 C4 62M 2 62M C5 C3 C 0 1 N N N -3.508 14.875 -11.769 2.815 -0.857 -1.154 C5 62M 3 62M C7 C4 C 0 1 N N N -3.523 12.652 -10.916 4.270 -1.475 0.642 C7 62M 4 62M C8 C5 C 0 1 N N N -5.585 13.519 -12.132 2.650 0.409 1.004 C8 62M 5 62M O9 O1 O 0 1 N N N -6.091 14.454 -12.724 3.108 0.636 2.108 O9 62M 6 62M C11 C6 C 0 1 Y N N -6.512 11.693 -10.709 0.443 0.538 -0.120 C11 62M 7 62M C12 C7 C 0 1 Y N N -7.239 10.510 -10.533 -0.643 1.280 -0.585 C12 62M 8 62M C15 C8 C 0 1 Y N N -6.981 11.662 -13.092 1.470 2.584 0.677 C15 62M 9 62M C19 C9 C 0 1 Y N N -7.568 9.659 -9.383 -1.887 0.930 -1.268 C19 62M 10 62M C21 C10 C 0 1 Y N N -5.876 10.535 -7.700 -3.113 -1.077 -0.542 C21 62M 11 62M C23 C11 C 0 1 Y N N -3.475 10.576 -7.880 -3.190 -2.370 1.471 C23 62M 12 62M C24 C12 C 0 1 Y N N -3.446 11.826 -7.281 -4.563 -2.215 1.519 C24 62M 13 62M C27 C13 C 0 1 Y N N -5.842 11.791 -7.101 -4.484 -0.911 -0.488 C27 62M 14 62M O1 O2 O 0 1 N N N -1.484 12.643 -12.235 5.583 -3.181 -0.539 O1 62M 15 62M N6 N1 N 0 1 N N N -4.322 13.652 -11.649 3.195 -0.553 0.234 N6 62M 16 62M C10 C14 C 0 1 Y N N -6.366 12.270 -11.975 1.498 1.186 0.510 C10 62M 17 62M C13 C15 C 0 1 Y N N -7.847 9.904 -11.666 -0.663 2.680 -0.420 C13 62M 18 62M C14 C16 C 0 1 Y N N -7.708 10.490 -12.933 0.403 3.320 0.207 C14 62M 19 62M O16 O3 O 0 1 N N N -6.852 12.227 -14.318 2.506 3.212 1.288 O16 62M 20 62M N17 N2 N 0 1 Y N N -8.487 8.782 -11.215 -1.837 3.124 -0.967 N17 62M 21 62M N18 N3 N 0 1 Y N N -8.292 8.670 -9.835 -2.551 2.031 -1.470 N18 62M 22 62M C20 C17 C 0 1 N N N -7.196 9.838 -7.925 -2.323 -0.456 -1.666 C20 62M 23 62M C22 C18 C 0 1 Y N N -4.689 9.931 -8.092 -2.466 -1.806 0.438 C22 62M 24 62M C25 C19 C 0 1 Y N N -4.626 12.431 -6.898 -5.209 -1.480 0.543 C25 62M 25 62M C26 C20 C 0 1 N N N -4.572 13.788 -6.254 -6.706 -1.311 0.594 C26 62M 26 62M H1 H1 H 0 1 N N N -1.495 12.740 -10.134 5.649 -1.157 -1.030 H1 62M 27 62M H2 H2 H 0 1 N N N -1.345 15.132 -11.437 4.026 -1.854 -2.670 H2 62M 28 62M H3 H3 H 0 1 N N N -2.306 14.995 -9.926 3.221 -2.971 -1.522 H3 62M 29 62M H4 H4 H 0 1 N N N -3.268 15.066 -12.825 2.968 0.022 -1.781 H4 62M 30 62M H5 H5 H 0 1 N N N -4.056 15.735 -11.356 1.771 -1.166 -1.194 H5 62M 31 62M H6 H6 H 0 1 N N N -3.840 12.613 -9.863 3.853 -2.340 1.158 H6 62M 32 62M H7 H7 H 0 1 N N N -3.647 11.660 -11.374 4.989 -0.962 1.281 H7 62M 33 62M H8 H8 H 0 1 N N N -6.056 12.168 -9.853 0.461 -0.535 -0.246 H8 62M 34 62M H9 H9 H 0 1 N N N -2.553 10.102 -8.183 -2.684 -2.944 2.234 H9 62M 35 62M H10 H10 H 0 1 N N N -2.503 12.325 -7.115 -5.130 -2.667 2.318 H10 62M 36 62M H11 H11 H 0 1 N N N -6.761 12.268 -6.794 -4.990 -0.337 -1.251 H11 62M 37 62M H12 H12 H 0 1 N N N -1.414 11.696 -12.222 6.352 -3.169 0.047 H12 62M 38 62M H13 H13 H 0 1 N N N -8.170 10.026 -13.792 0.387 4.392 0.339 H13 62M 39 62M H14 H14 H 0 1 N N N -6.566 13.128 -14.223 2.401 3.304 2.245 H14 62M 40 62M H15 H15 H 0 1 N N N -9.010 8.145 -11.781 -2.128 4.048 -1.000 H15 62M 41 62M H16 H16 H 0 1 N N N -7.985 10.430 -7.439 -2.945 -0.399 -2.559 H16 62M 42 62M H17 H17 H 0 1 N N N -7.144 8.843 -7.458 -1.445 -1.068 -1.873 H17 62M 43 62M H18 H18 H 0 1 N N N -4.708 8.959 -8.562 -1.395 -1.936 0.395 H18 62M 44 62M H19 H19 H 0 1 N N N -4.635 14.565 -7.030 -6.951 -0.418 1.171 H19 62M 45 62M H20 H20 H 0 1 N N N -5.416 13.897 -5.557 -7.095 -1.207 -0.419 H20 62M 46 62M H21 H21 H 0 1 N N N -3.625 13.895 -5.704 -7.154 -2.184 1.068 H21 62M 47 # 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 62M O16 C15 SING N N 1 62M C15 C14 DOUB Y N 2 62M C15 C10 SING Y N 3 62M C14 C13 SING Y N 4 62M O9 C8 DOUB N N 5 62M O1 C2 SING N N 6 62M C8 C10 SING N N 7 62M C8 N6 SING N N 8 62M C10 C11 DOUB Y N 9 62M C5 N6 SING N N 10 62M C5 C4 SING N N 11 62M C13 N17 SING Y N 12 62M C13 C12 DOUB Y N 13 62M N6 C7 SING N N 14 62M N17 N18 SING Y N 15 62M C2 C4 SING N N 16 62M C2 C7 SING N N 17 62M C11 C12 SING Y N 18 62M C12 C19 SING Y N 19 62M N18 C19 DOUB Y N 20 62M C19 C20 SING N N 21 62M C22 C23 DOUB Y N 22 62M C22 C21 SING Y N 23 62M C20 C21 SING N N 24 62M C23 C24 SING Y N 25 62M C21 C27 DOUB Y N 26 62M C24 C25 DOUB Y N 27 62M C27 C25 SING Y N 28 62M C25 C26 SING N N 29 62M C2 H1 SING N N 30 62M C4 H2 SING N N 31 62M C4 H3 SING N N 32 62M C5 H4 SING N N 33 62M C5 H5 SING N N 34 62M C7 H6 SING N N 35 62M C7 H7 SING N N 36 62M C11 H8 SING N N 37 62M C23 H9 SING N N 38 62M C24 H10 SING N N 39 62M C27 H11 SING N N 40 62M O1 H12 SING N N 41 62M C14 H13 SING N N 42 62M O16 H14 SING N N 43 62M N17 H15 SING N N 44 62M C20 H16 SING N N 45 62M C20 H17 SING N N 46 62M C22 H18 SING N N 47 62M C26 H19 SING N N 48 62M C26 H20 SING N N 49 62M C26 H21 SING N N 50 # 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 62M SMILES ACDLabs 12.01 "C1(CCN(C1)C(c4cc3c(Cc2cc(ccc2)C)nnc3cc4O)=O)O" 62M InChI InChI 1.03 "InChI=1S/C20H21N3O3/c1-12-3-2-4-13(7-12)8-17-15-9-16(19(25)10-18(15)22-21-17)20(26)23-6-5-14(24)11-23/h2-4,7,9-10,14,24-25H,5-6,8,11H2,1H3,(H,21,22)/t14-/m0/s1" 62M InChIKey InChI 1.03 MTAMTSBOGRBXGX-AWEZNQCLSA-N 62M SMILES_CANONICAL CACTVS 3.385 "Cc1cccc(Cc2n[nH]c3cc(O)c(cc23)C(=O)N4CC[C@H](O)C4)c1" 62M SMILES CACTVS 3.385 "Cc1cccc(Cc2n[nH]c3cc(O)c(cc23)C(=O)N4CC[CH](O)C4)c1" 62M SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "Cc1cccc(c1)Cc2c3cc(c(cc3[nH]n2)O)C(=O)N4CC[C@@H](C4)O" 62M SMILES "OpenEye OEToolkits" 2.0.4 "Cc1cccc(c1)Cc2c3cc(c(cc3[nH]n2)O)C(=O)N4CCC(C4)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 62M "SYSTEMATIC NAME" ACDLabs 12.01 "[6-hydroxy-3-(3-methylbenzyl)-1H-indazol-5-yl][(3S)-3-hydroxypyrrolidin-1-yl]methanone" 62M "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "[3-[(3-methylphenyl)methyl]-6-oxidanyl-1~{H}-indazol-5-yl]-[(3~{S})-3-oxidanylpyrrolidin-1-yl]methanone" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 62M "Create component" 2016-01-18 EBI 62M "Initial release" 2016-04-27 RCSB #