data_4CV # _chem_comp.id 4CV _chem_comp.name "3-[(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-methyl-4-(morpholin-4-yl)benzenesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H19 Br N6 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-02-28 _chem_comp.pdbx_modified_date 2015-09-18 _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 467.340 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4CV _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 4YFF _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 4CV C10 C1 C 0 1 Y N N 71.697 -96.597 0.269 0.818 1.903 -0.210 C10 4CV 1 4CV C13 C2 C 0 1 N N N 74.398 -98.991 -0.441 -1.781 4.322 0.838 C13 4CV 2 4CV C15 C3 C 0 1 N N N 74.207 -98.780 1.892 -1.718 4.240 -1.555 C15 4CV 3 4CV C17 C4 C 0 1 Y N N 70.606 -96.742 -0.583 0.736 0.512 -0.133 C17 4CV 4 4CV C21 C5 C 0 1 Y N N 67.991 -97.735 -3.884 0.345 -3.427 -1.156 C21 4CV 5 4CV C26 C6 C 0 1 Y N N 70.320 -100.776 -2.705 -3.181 -1.776 0.159 C26 4CV 6 4CV C28 C7 C 0 1 Y N N 69.621 -99.548 -2.903 -1.836 -2.143 -0.278 C28 4CV 7 4CV C02 C8 C 0 1 N N N 66.532 -93.705 0.642 4.116 -1.504 2.467 C02 4CV 8 4CV N03 N1 N 0 1 N N N 67.393 -93.845 -0.551 5.001 -0.757 1.570 N03 4CV 9 4CV S04 S1 S 0 1 N N N 68.943 -93.102 -0.417 4.604 -0.583 -0.028 S04 4CV 10 4CV O05 O1 O 0 1 N N N 69.301 -92.637 -1.748 5.629 0.208 -0.613 O05 4CV 11 4CV O06 O2 O 0 1 N N N 69.063 -92.241 0.758 4.259 -1.879 -0.499 O06 4CV 12 4CV C07 C9 C 0 1 Y N N 70.008 -94.480 -0.141 3.131 0.380 -0.099 C07 4CV 13 4CV C08 C10 C 0 1 Y N N 71.073 -94.315 0.708 3.212 1.758 -0.181 C08 4CV 14 4CV C09 C11 C 0 1 Y N N 71.922 -95.386 0.906 2.059 2.520 -0.237 C09 4CV 15 4CV N11 N2 N 0 1 N N N 72.578 -97.687 0.483 -0.350 2.672 -0.267 N11 4CV 16 4CV C12 C12 C 0 1 N N N 73.474 -97.807 -0.668 -0.464 3.544 0.911 C12 4CV 17 4CV O14 O3 O 0 1 N N N 75.117 -98.818 0.785 -1.826 5.058 -0.387 O14 4CV 18 4CV C16 C13 C 0 1 N N N 73.295 -97.570 1.750 -0.401 3.462 -1.506 C16 4CV 19 4CV N18 N3 N 0 1 N N N 70.398 -97.991 -1.210 -0.514 -0.118 -0.112 N18 4CV 20 4CV C19 C14 C 0 1 Y N N 69.578 -98.286 -2.312 -0.617 -1.462 -0.422 C19 4CV 21 4CV N20 N4 N 0 1 Y N N 68.735 -97.387 -2.829 0.437 -2.142 -0.866 N20 4CV 22 4CV N22 N5 N 0 1 Y N N 67.948 -98.899 -4.544 -0.775 -4.106 -1.031 N22 4CV 23 4CV C23 C15 C 0 1 Y N N 68.796 -99.772 -3.992 -1.886 -3.512 -0.599 C23 4CV 24 4CV N24 N6 N 0 1 Y N N 68.987 -101.056 -4.423 -3.167 -3.934 -0.370 N24 4CV 25 4CV C25 C16 C 0 1 Y N N 69.918 -101.687 -3.646 -3.931 -2.888 0.082 C25 4CV 26 4CV BR2 BR1 BR 0 0 N N N 71.610 -101.130 -1.355 -3.753 -0.068 0.734 BR2 4CV 27 4CV C29 C17 C 0 1 Y N N 69.758 -95.667 -0.785 1.897 -0.244 -0.077 C29 4CV 28 4CV H1 H1 H 0 1 N N N 73.802 -99.914 -0.388 -2.618 3.624 0.874 H1 4CV 29 4CV H2 H2 H 0 1 N N N 75.111 -99.063 -1.275 -1.845 5.011 1.680 H2 4CV 30 4CV H3 H3 H 0 1 N N N 73.601 -99.698 1.902 -2.553 3.541 -1.589 H3 4CV 31 4CV H4 H4 H 0 1 N N N 74.774 -98.705 2.832 -1.736 4.871 -2.444 H4 4CV 32 4CV H5 H5 H 0 1 N N N 67.330 -96.967 -4.257 1.225 -3.941 -1.513 H5 4CV 33 4CV H6 H6 H 0 1 N N N 65.571 -94.208 0.462 4.540 -1.510 3.472 H6 4CV 34 4CV H7 H7 H 0 1 N N N 67.029 -94.164 1.509 3.136 -1.028 2.490 H7 4CV 35 4CV H8 H8 H 0 1 N N N 66.355 -92.638 0.843 4.016 -2.528 2.109 H8 4CV 36 4CV H9 H9 H 0 1 N N N 66.917 -93.433 -1.328 5.819 -0.363 1.912 H9 4CV 37 4CV H10 H10 H 0 1 N N N 71.243 -93.373 1.208 4.178 2.240 -0.201 H10 4CV 38 4CV H11 H11 H 0 1 N N N 72.771 -95.279 1.565 2.126 3.596 -0.301 H11 4CV 39 4CV H12 H12 H 0 1 N N N 74.069 -96.887 -0.772 0.371 4.244 0.929 H12 4CV 40 4CV H13 H13 H 0 1 N N N 72.884 -97.968 -1.582 -0.450 2.937 1.816 H13 4CV 41 4CV H14 H14 H 0 1 N N N 73.895 -96.648 1.755 -0.340 2.795 -2.366 H14 4CV 42 4CV H15 H15 H 0 1 N N N 72.577 -97.544 2.583 0.436 4.161 -1.527 H15 4CV 43 4CV H16 H16 H 0 1 N N N 70.898 -98.764 -0.819 -1.309 0.388 0.120 H16 4CV 44 4CV H17 H17 H 0 1 N N N 68.512 -101.474 -5.197 -3.488 -4.838 -0.508 H17 4CV 45 4CV H18 H18 H 0 1 N N N 70.268 -102.703 -3.753 -4.979 -2.950 0.338 H18 4CV 46 4CV H19 H19 H 0 1 N N N 68.907 -95.761 -1.443 1.838 -1.321 -0.017 H19 4CV 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 4CV N22 C23 DOUB Y N 1 4CV N22 C21 SING Y N 2 4CV N24 C23 SING Y N 3 4CV N24 C25 SING Y N 4 4CV C23 C28 SING Y N 5 4CV C21 N20 DOUB Y N 6 4CV C25 C26 DOUB Y N 7 4CV C28 C26 SING Y N 8 4CV C28 C19 DOUB Y N 9 4CV N20 C19 SING Y N 10 4CV C26 BR2 SING N N 11 4CV C19 N18 SING N N 12 4CV O05 S04 DOUB N N 13 4CV N18 C17 SING N N 14 4CV C29 C17 DOUB Y N 15 4CV C29 C07 SING Y N 16 4CV C12 C13 SING N N 17 4CV C12 N11 SING N N 18 4CV C17 C10 SING Y N 19 4CV N03 S04 SING N N 20 4CV N03 C02 SING N N 21 4CV C13 O14 SING N N 22 4CV S04 C07 SING N N 23 4CV S04 O06 DOUB N N 24 4CV C07 C08 DOUB Y N 25 4CV C10 N11 SING N N 26 4CV C10 C09 DOUB Y N 27 4CV N11 C16 SING N N 28 4CV C08 C09 SING Y N 29 4CV O14 C15 SING N N 30 4CV C16 C15 SING N N 31 4CV C13 H1 SING N N 32 4CV C13 H2 SING N N 33 4CV C15 H3 SING N N 34 4CV C15 H4 SING N N 35 4CV C21 H5 SING N N 36 4CV C02 H6 SING N N 37 4CV C02 H7 SING N N 38 4CV C02 H8 SING N N 39 4CV N03 H9 SING N N 40 4CV C08 H10 SING N N 41 4CV C09 H11 SING N N 42 4CV C12 H12 SING N N 43 4CV C12 H13 SING N N 44 4CV C16 H14 SING N N 45 4CV C16 H15 SING N N 46 4CV N18 H16 SING N N 47 4CV N24 H17 SING N N 48 4CV C25 H18 SING N N 49 4CV C29 H19 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 4CV SMILES ACDLabs 12.01 "c2(N1CCOCC1)ccc(S(NC)(=O)=O)cc2Nc4c3c(Br)cnc3ncn4" 4CV InChI InChI 1.03 "InChI=1S/C17H19BrN6O3S/c1-19-28(25,26)11-2-3-14(24-4-6-27-7-5-24)13(8-11)23-17-15-12(18)9-20-16(15)21-10-22-17/h2-3,8-10,19H,4-7H2,1H3,(H2,20,21,22,23)" 4CV InChIKey InChI 1.03 IMXJHHQPHUBYBA-UHFFFAOYSA-N 4CV SMILES_CANONICAL CACTVS 3.385 "CN[S](=O)(=O)c1ccc(N2CCOCC2)c(Nc3ncnc4[nH]cc(Br)c34)c1" 4CV SMILES CACTVS 3.385 "CN[S](=O)(=O)c1ccc(N2CCOCC2)c(Nc3ncnc4[nH]cc(Br)c34)c1" 4CV SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CNS(=O)(=O)c1ccc(c(c1)Nc2c3c(c[nH]c3ncn2)Br)N4CCOCC4" 4CV SMILES "OpenEye OEToolkits" 1.9.2 "CNS(=O)(=O)c1ccc(c(c1)Nc2c3c(c[nH]c3ncn2)Br)N4CCOCC4" # 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 4CV "SYSTEMATIC NAME" ACDLabs 12.01 "3-[(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-methyl-4-(morpholin-4-yl)benzenesulfonamide" 4CV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "3-[(5-bromanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-methyl-4-morpholin-4-yl-benzenesulfonamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4CV "Create component" 2015-02-28 RCSB 4CV "Initial release" 2015-09-23 RCSB #