data_55K # _chem_comp.id 55K _chem_comp.name "1-({[(1-ethyl-2-oxo-1,2-dihydrobenzo[cd]indol-6-yl)sulfonyl]amino}methyl)cyclopentanecarboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H22 N2 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-07-29 _chem_comp.pdbx_modified_date 2016-01-08 _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 402.464 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 55K _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 5COI _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 55K CAV C1 C 0 1 N N N 4.988 9.777 -3.380 -3.921 0.959 -2.176 CAV 55K 1 55K CAW C2 C 0 1 N N N 5.609 8.750 -4.335 -5.341 0.412 -2.431 CAW 55K 2 55K CAX C3 C 0 1 N N N 5.675 7.481 -3.498 -5.519 -0.696 -1.363 CAX 55K 3 55K CAY C4 C 0 1 N N N 4.852 7.556 -2.318 -4.809 -0.094 -0.125 CAY 55K 4 55K CAU C5 C 0 1 N N N 4.496 9.037 -2.139 -3.583 0.637 -0.710 CAU 55K 5 55K CAZ C6 C 0 1 N N N 2.958 9.068 -1.915 -3.330 1.912 0.054 CAZ 55K 6 55K OBB O1 O 0 1 N N N 2.563 9.150 -0.744 -3.016 1.862 1.358 OBB 55K 7 55K OBA O2 O 0 1 N N N 2.210 8.971 -2.895 -3.408 2.978 -0.509 OBA 55K 8 55K CAT C7 C 0 1 N N N 5.247 9.529 -0.929 -2.352 -0.269 -0.642 CAT 55K 9 55K NAS N1 N 0 1 N N N 4.789 10.920 -0.740 -2.041 -0.567 0.758 NAS 55K 10 55K SAP S1 S 0 1 N N N 5.697 11.700 0.468 -0.993 -1.793 1.131 SAP 55K 11 55K OAQ O3 O 0 1 N N N 7.068 11.690 0.155 -0.860 -1.792 2.546 OAQ 55K 12 55K OAR O4 O 0 1 N N N 5.066 13.037 0.696 -1.424 -2.928 0.392 OAR 55K 13 55K CAC C8 C 0 1 Y N N 5.571 10.725 1.983 0.584 -1.347 0.482 CAC 55K 14 55K CAB C9 C 0 1 Y N N 6.751 10.191 2.534 1.165 -2.084 -0.513 CAB 55K 15 55K CAA C10 C 0 1 Y N N 6.584 9.395 3.687 2.409 -1.779 -1.064 CAA 55K 16 55K CAF C11 C 0 1 Y N N 5.364 9.177 4.203 3.118 -0.683 -0.605 CAF 55K 17 55K CAE C12 C 0 1 Y N N 4.244 9.663 3.595 2.514 0.056 0.406 CAE 55K 18 55K CAD C13 C 0 1 Y N N 4.303 10.478 2.506 1.269 -0.223 0.972 CAD 55K 19 55K CAG C14 C 0 1 Y N N 3.028 10.972 2.003 0.814 0.642 1.982 CAG 55K 20 55K CAH C15 C 0 1 Y N N 1.872 10.574 2.697 1.600 1.700 2.352 CAH 55K 21 55K CAI C16 C 0 1 Y N N 1.928 9.718 3.862 2.840 1.969 1.772 CAI 55K 22 55K CAJ C17 C 0 1 Y N N 3.157 9.260 4.309 3.328 1.135 0.781 CAJ 55K 23 55K CAL C18 C 0 1 N N N 3.628 8.437 5.373 4.508 1.015 -0.084 CAL 55K 24 55K OAM O5 O 0 1 N N N 2.994 7.694 6.156 5.472 1.758 -0.087 OAM 55K 25 55K NAK N2 N 0 1 N N N 4.963 8.416 5.241 4.334 -0.072 -0.882 NAK 55K 26 55K CAN C19 C 0 1 N N N 5.829 7.670 6.167 5.293 -0.532 -1.890 CAN 55K 27 55K CAO C20 C 0 1 N N N 6.090 6.246 5.646 4.984 0.137 -3.230 CAO 55K 28 55K H1 H1 H 0 1 N N N 5.743 10.524 -3.093 -3.208 0.470 -2.839 H1 55K 29 55K H2 H2 H 0 1 N N N 4.143 10.281 -3.873 -3.901 2.037 -2.336 H2 55K 30 55K H3 H3 H 0 1 N N N 6.614 9.065 -4.651 -6.083 1.198 -2.293 H3 55K 31 55K H4 H4 H 0 1 N N N 4.975 8.604 -5.222 -5.413 -0.009 -3.434 H4 55K 32 55K H5 H5 H 0 1 N N N 5.334 6.635 -4.113 -6.575 -0.868 -1.158 H5 55K 33 55K H6 H6 H 0 1 N N N 6.718 7.315 -3.191 -5.030 -1.618 -1.678 H6 55K 34 55K H7 H7 H 0 1 N N N 3.939 6.958 -2.451 -5.466 0.611 0.386 H7 55K 35 55K H8 H8 H 0 1 N N N 5.407 7.188 -1.442 -4.493 -0.885 0.555 H8 55K 36 55K H9 H9 H 0 1 N N N 1.613 9.126 -0.727 -2.863 2.706 1.805 H9 55K 37 55K H10 H10 H 0 1 N N N 5.004 8.918 -0.047 -2.554 -1.197 -1.175 H10 55K 38 55K H11 H11 H 0 1 N N N 6.332 9.499 -1.108 -1.503 0.237 -1.102 H11 55K 39 55K H12 H12 H 0 1 N N N 4.893 11.419 -1.601 -2.450 -0.046 1.467 H12 55K 40 55K H13 H13 H 0 1 N N N 7.723 10.379 2.102 0.635 -2.946 -0.891 H13 55K 41 55K H14 H14 H 0 1 N N N 7.449 8.955 4.161 2.819 -2.398 -1.849 H14 55K 42 55K H15 H15 H 0 1 N N N 2.973 11.615 1.137 -0.140 0.474 2.459 H15 55K 43 55K H16 H16 H 0 1 N N N 0.910 10.919 2.349 1.242 2.360 3.129 H16 55K 44 55K H17 H17 H 0 1 N N N 1.021 9.439 4.378 3.420 2.818 2.101 H17 55K 45 55K H18 H18 H 0 1 N N N 6.789 8.198 6.268 6.303 -0.270 -1.577 H18 55K 46 55K H19 H19 H 0 1 N N N 5.339 7.610 7.150 5.215 -1.614 -1.997 H19 55K 47 55K H20 H20 H 0 1 N N N 6.739 5.709 6.354 3.974 -0.126 -3.544 H20 55K 48 55K H21 H21 H 0 1 N N N 5.134 5.711 5.547 5.061 1.219 -3.123 H21 55K 49 55K H22 H22 H 0 1 N N N 6.584 6.300 4.665 5.697 -0.206 -3.980 H22 55K 50 # 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 55K CAW CAX SING N N 1 55K CAW CAV SING N N 2 55K CAX CAY SING N N 3 55K CAV CAU SING N N 4 55K OBA CAZ DOUB N N 5 55K CAY CAU SING N N 6 55K CAU CAZ SING N N 7 55K CAU CAT SING N N 8 55K CAZ OBB SING N N 9 55K CAT NAS SING N N 10 55K NAS SAP SING N N 11 55K OAQ SAP DOUB N N 12 55K SAP OAR DOUB N N 13 55K SAP CAC SING N N 14 55K CAC CAD DOUB Y N 15 55K CAC CAB SING Y N 16 55K CAG CAD SING Y N 17 55K CAG CAH DOUB Y N 18 55K CAD CAE SING Y N 19 55K CAB CAA DOUB Y N 20 55K CAH CAI SING Y N 21 55K CAE CAF DOUB Y N 22 55K CAE CAJ SING Y N 23 55K CAA CAF SING Y N 24 55K CAI CAJ DOUB Y N 25 55K CAF NAK SING N N 26 55K CAJ CAL SING N N 27 55K NAK CAL SING N N 28 55K NAK CAN SING N N 29 55K CAL OAM DOUB N N 30 55K CAO CAN SING N N 31 55K CAV H1 SING N N 32 55K CAV H2 SING N N 33 55K CAW H3 SING N N 34 55K CAW H4 SING N N 35 55K CAX H5 SING N N 36 55K CAX H6 SING N N 37 55K CAY H7 SING N N 38 55K CAY H8 SING N N 39 55K OBB H9 SING N N 40 55K CAT H10 SING N N 41 55K CAT H11 SING N N 42 55K NAS H12 SING N N 43 55K CAB H13 SING N N 44 55K CAA H14 SING N N 45 55K CAG H15 SING N N 46 55K CAH H16 SING N N 47 55K CAI H17 SING N N 48 55K CAN H18 SING N N 49 55K CAN H19 SING N N 50 55K CAO H20 SING N N 51 55K CAO H21 SING N N 52 55K CAO H22 SING N N 53 # 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 55K SMILES ACDLabs 12.01 "C1C(CCC1)(C(O)=O)CNS(=O)(c2c4c3c(cc2)N(C(c3ccc4)=O)CC)=O" 55K InChI InChI 1.03 "InChI=1S/C20H22N2O5S/c1-2-22-15-8-9-16(13-6-5-7-14(17(13)15)18(22)23)28(26,27)21-12-20(19(24)25)10-3-4-11-20/h5-9,21H,2-4,10-12H2,1H3,(H,24,25)" 55K InChIKey InChI 1.03 QRVNUWSLHXSXMK-UHFFFAOYSA-N 55K SMILES_CANONICAL CACTVS 3.385 "CCN1C(=O)c2cccc3c2c1ccc3[S](=O)(=O)NCC4(CCCC4)C(O)=O" 55K SMILES CACTVS 3.385 "CCN1C(=O)c2cccc3c2c1ccc3[S](=O)(=O)NCC4(CCCC4)C(O)=O" 55K SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCN1c2ccc(c3c2c(ccc3)C1=O)S(=O)(=O)NCC4(CCCC4)C(=O)O" 55K SMILES "OpenEye OEToolkits" 1.9.2 "CCN1c2ccc(c3c2c(ccc3)C1=O)S(=O)(=O)NCC4(CCCC4)C(=O)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 55K "SYSTEMATIC NAME" ACDLabs 12.01 "1-({[(1-ethyl-2-oxo-1,2-dihydrobenzo[cd]indol-6-yl)sulfonyl]amino}methyl)cyclopentanecarboxylic acid" 55K "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "1-[[(1-ethyl-2-oxidanylidene-benzo[cd]indol-6-yl)sulfonylamino]methyl]cyclopentane-1-carboxylic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 55K "Create component" 2015-07-29 RCSB 55K "Initial release" 2016-01-13 RCSB #