data_QCM # _chem_comp.id QCM _chem_comp.name Givinostat _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H27 N3 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "{6-[(diethylamino)methyl]naphthalen-2-yl}methyl [4-(hydroxycarbamoyl)phenyl]carbamate" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-10-15 _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 421.489 _chem_comp.one_letter_code ? _chem_comp.three_letter_code QCM _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 6UOC _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 QCM C02 C1 C 0 1 N N N -2.285 -19.575 25.962 8.865 -0.071 -0.084 C02 QCM 1 QCM C03 C2 C 0 1 Y N N -2.413 -20.372 27.209 7.406 -0.237 -0.236 C03 QCM 2 QCM C04 C3 C 0 1 Y N N -3.438 -21.300 27.475 6.876 -1.480 -0.594 C04 QCM 3 QCM C05 C4 C 0 1 Y N N -3.470 -22.093 28.611 5.515 -1.631 -0.735 C05 QCM 4 QCM C06 C5 C 0 1 Y N N -2.458 -22.036 29.570 4.668 -0.548 -0.522 C06 QCM 5 QCM C08 C6 C 0 1 N N N -1.424 -23.562 31.160 2.447 -0.036 0.145 C08 QCM 6 QCM C10 C7 C 0 1 N N N -0.687 -25.166 32.771 0.273 0.493 0.978 C10 QCM 7 QCM C11 C8 C 0 1 Y N N 0.183 -24.413 33.730 -1.167 0.108 0.755 C11 QCM 8 QCM C12 C9 C 0 1 Y N N 1.405 -23.986 33.312 -1.909 0.789 -0.160 C12 QCM 9 QCM C13 C10 C 0 1 Y N N 2.289 -23.282 34.131 -3.252 0.433 -0.370 C13 QCM 10 QCM C14 C11 C 0 1 Y N N 1.960 -22.972 35.437 -3.813 -0.632 0.378 C14 QCM 11 QCM C15 C12 C 0 1 Y N N 2.897 -22.250 36.253 -5.156 -0.989 0.168 C15 QCM 12 QCM C16 C13 C 0 1 Y N N 4.125 -21.857 35.750 -5.898 -0.308 -0.748 C16 QCM 13 QCM C17 C14 C 0 1 N N N 5.149 -21.117 36.530 -7.338 -0.693 -0.970 C17 QCM 14 QCM C19 C15 C 0 1 N N N 5.922 -20.527 38.691 -8.163 1.508 -0.389 C19 QCM 15 QCM C20 C16 C 0 1 N N N 5.641 -19.903 40.057 -8.732 2.314 0.780 C20 QCM 16 QCM C21 C17 C 0 1 N N N 3.981 -19.324 37.610 -9.574 -0.435 -0.076 C21 QCM 17 QCM C22 C18 C 0 1 N N N 2.601 -19.317 38.272 -9.644 -1.737 0.723 C22 QCM 18 QCM C23 C19 C 0 1 Y N N 4.416 -22.192 34.422 -5.347 0.739 -1.483 C23 QCM 19 QCM C24 C20 C 0 1 Y N N 3.548 -22.872 33.645 -4.049 1.112 -1.306 C24 QCM 20 QCM C25 C21 C 0 1 Y N N 0.672 -23.410 35.890 -3.015 -1.312 1.314 C25 QCM 21 QCM C26 C22 C 0 1 Y N N -0.173 -24.105 35.059 -1.717 -0.943 1.487 C26 QCM 22 QCM C28 C23 C 0 1 Y N N -1.427 -21.136 29.290 5.192 0.690 -0.166 C28 QCM 23 QCM C29 C24 C 0 1 Y N N -1.396 -20.351 28.170 6.552 0.847 -0.018 C29 QCM 24 QCM N07 N1 N 0 1 N N N -2.481 -22.828 30.664 3.289 -0.705 -0.667 N07 QCM 25 QCM N18 N2 N 0 1 N N N 4.689 -20.647 37.820 -8.197 0.077 -0.060 N18 QCM 26 QCM N30 N3 N 0 1 N N N -2.861 -20.155 24.819 9.374 1.128 0.261 N30 QCM 27 QCM O01 O1 O 0 1 N N N -1.594 -18.599 25.838 9.606 -1.018 -0.264 O01 QCM 28 QCM O09 O2 O 0 1 N N N -1.680 -24.424 32.173 1.121 -0.263 0.073 O09 QCM 29 QCM O27 O3 O 0 1 N N N -0.262 -23.474 30.737 2.882 0.772 0.940 O27 QCM 30 QCM O31 O4 O 0 1 N N N -2.758 -19.578 23.597 10.774 1.287 0.408 O31 QCM 31 QCM H041 H1 H 0 0 N N N -4.239 -21.399 26.758 7.534 -2.320 -0.760 H041 QCM 32 QCM H051 H2 H 0 0 N N N -4.298 -22.771 28.758 5.105 -2.591 -1.011 H051 QCM 33 QCM H101 H3 H 0 0 N N N -1.163 -25.992 33.320 0.398 1.559 0.787 H101 QCM 34 QCM H102 H4 H 0 0 N N N -0.044 -25.576 31.978 0.553 0.273 2.008 H102 QCM 35 QCM H121 H5 H 0 0 N N N 1.706 -24.202 32.297 -1.468 1.599 -0.722 H121 QCM 36 QCM H151 H6 H 0 0 N N N 2.639 -22.010 37.274 -5.597 -1.799 0.730 H151 QCM 37 QCM H171 H7 H 0 0 N N N 6.008 -21.785 36.693 -7.617 -0.478 -2.001 H171 QCM 38 QCM H172 H8 H 0 0 N N N 5.469 -20.246 35.940 -7.464 -1.758 -0.774 H172 QCM 39 QCM H191 H9 H 0 0 N N N 6.339 -21.533 38.846 -8.762 1.690 -1.282 H191 QCM 40 QCM H192 H10 H 0 0 N N N 6.660 -19.902 38.167 -7.133 1.814 -0.574 H192 QCM 41 QCM H201 H11 H 0 0 N N N 6.576 -19.847 40.634 -8.124 2.145 1.668 H201 QCM 42 QCM H202 H12 H 0 0 N N N 5.233 -18.891 39.921 -8.722 3.375 0.529 H202 QCM 43 QCM H203 H13 H 0 0 N N N 4.912 -20.522 40.600 -9.757 1.997 0.975 H203 QCM 44 QCM H211 H14 H 0 0 N N N 4.591 -18.519 38.046 -9.879 -0.623 -1.106 H211 QCM 45 QCM H212 H15 H 0 0 N N N 3.861 -19.150 36.531 -10.241 0.303 0.371 H212 QCM 46 QCM H221 H16 H 0 0 N N N 2.116 -18.345 38.100 -9.412 -1.534 1.769 H221 QCM 47 QCM H223 H17 H 0 0 N N N 1.982 -20.116 37.838 -10.647 -2.156 0.648 H223 QCM 48 QCM H222 H18 H 0 0 N N N 2.712 -19.485 39.353 -8.922 -2.449 0.323 H222 QCM 49 QCM H231 H19 H 0 0 N N N 5.368 -21.896 34.006 -5.957 1.262 -2.203 H231 QCM 50 QCM H241 H20 H 0 0 N N N 3.823 -23.108 32.628 -3.636 1.926 -1.883 H241 QCM 51 QCM H251 H21 H 0 0 N N N 0.361 -23.190 36.901 -3.429 -2.126 1.891 H251 QCM 52 QCM H261 H22 H 0 0 N N N -1.135 -24.424 35.433 -1.105 -1.470 2.203 H261 QCM 53 QCM H281 H23 H 0 0 N N N -0.612 -21.056 29.994 4.531 1.529 -0.002 H281 QCM 54 QCM H291 H24 H 0 0 N N N -0.555 -19.690 28.022 6.958 1.808 0.263 H291 QCM 55 QCM H071 H25 H 0 0 N N N -3.346 -22.888 31.161 2.938 -1.295 -1.351 H071 QCM 56 QCM H301 H27 H 0 0 N N N -3.360 -21.017 24.910 8.783 1.882 0.409 H301 QCM 57 QCM H311 H28 H 0 0 N N N -2.224 -18.795 23.660 11.044 2.181 0.657 H311 QCM 58 # # 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 QCM O31 N30 SING N N 1 QCM N30 C02 SING N N 2 QCM O01 C02 DOUB N N 3 QCM C02 C03 SING N N 4 QCM C03 C04 DOUB Y N 5 QCM C03 C29 SING Y N 6 QCM C04 C05 SING Y N 7 QCM C29 C28 DOUB Y N 8 QCM C05 C06 DOUB Y N 9 QCM C28 C06 SING Y N 10 QCM C06 N07 SING N N 11 QCM N07 C08 SING N N 12 QCM O27 C08 DOUB N N 13 QCM C08 O09 SING N N 14 QCM O09 C10 SING N N 15 QCM C10 C11 SING N N 16 QCM C12 C11 DOUB Y N 17 QCM C12 C13 SING Y N 18 QCM C24 C13 DOUB Y N 19 QCM C24 C23 SING Y N 20 QCM C11 C26 SING Y N 21 QCM C13 C14 SING Y N 22 QCM C23 C16 DOUB Y N 23 QCM C26 C25 DOUB Y N 24 QCM C14 C25 SING Y N 25 QCM C14 C15 DOUB Y N 26 QCM C16 C15 SING Y N 27 QCM C16 C17 SING N N 28 QCM C17 N18 SING N N 29 QCM C21 N18 SING N N 30 QCM C21 C22 SING N N 31 QCM N18 C19 SING N N 32 QCM C19 C20 SING N N 33 QCM C04 H041 SING N N 34 QCM C05 H051 SING N N 35 QCM C10 H101 SING N N 36 QCM C10 H102 SING N N 37 QCM C12 H121 SING N N 38 QCM C15 H151 SING N N 39 QCM C17 H171 SING N N 40 QCM C17 H172 SING N N 41 QCM C19 H191 SING N N 42 QCM C19 H192 SING N N 43 QCM C20 H201 SING N N 44 QCM C20 H202 SING N N 45 QCM C20 H203 SING N N 46 QCM C21 H211 SING N N 47 QCM C21 H212 SING N N 48 QCM C22 H221 SING N N 49 QCM C22 H223 SING N N 50 QCM C22 H222 SING N N 51 QCM C23 H231 SING N N 52 QCM C24 H241 SING N N 53 QCM C25 H251 SING N N 54 QCM C26 H261 SING N N 55 QCM C28 H281 SING N N 56 QCM C29 H291 SING N N 57 QCM N07 H071 SING N N 58 QCM N30 H301 SING N N 59 QCM O31 H311 SING N N 60 # # 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 QCM SMILES ACDLabs 12.01 "C(c3ccc(NC(OCc1ccc2c(c1)ccc(c2)CN(CC)CC)=O)cc3)(NO)=O" QCM InChI InChI 1.03 "InChI=1S/C24H27N3O4/c1-3-27(4-2)15-17-5-7-21-14-18(6-8-20(21)13-17)16-31-24(29)25-22-11-9-19(10-12-22)23(28)26-30/h5-14,30H,3-4,15-16H2,1-2H3,(H,25,29)(H,26,28)" QCM InChIKey InChI 1.03 YALNUENQHAQXEA-UHFFFAOYSA-N QCM SMILES_CANONICAL CACTVS 3.385 "CCN(CC)Cc1ccc2cc(COC(=O)Nc3ccc(cc3)C(=O)NO)ccc2c1" QCM SMILES CACTVS 3.385 "CCN(CC)Cc1ccc2cc(COC(=O)Nc3ccc(cc3)C(=O)NO)ccc2c1" QCM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCN(CC)Cc1ccc2cc(ccc2c1)COC(=O)Nc3ccc(cc3)C(=O)NO" QCM SMILES "OpenEye OEToolkits" 2.0.7 "CCN(CC)Cc1ccc2cc(ccc2c1)COC(=O)Nc3ccc(cc3)C(=O)NO" # # 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 QCM "SYSTEMATIC NAME" ACDLabs 12.01 "{6-[(diethylamino)methyl]naphthalen-2-yl}methyl [4-(hydroxycarbamoyl)phenyl]carbamate" QCM "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "[6-(diethylaminomethyl)naphthalen-2-yl]methyl ~{N}-[4-(oxidanylcarbamoyl)phenyl]carbamate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site QCM "Create component" 2019-10-15 RCSB QCM "Initial release" 2019-12-04 RCSB QCM "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id QCM _pdbx_chem_comp_synonyms.name "{6-[(diethylamino)methyl]naphthalen-2-yl}methyl [4-(hydroxycarbamoyl)phenyl]carbamate" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##