data_CWY # _chem_comp.id CWY _chem_comp.name "(1S,2S,4S,5R,6S)-2-amino-4-[(3-methoxybenzene-1-carbonyl)amino]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H18 N2 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-10-05 _chem_comp.pdbx_modified_date 2018-04-20 _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 334.324 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CWY _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 6B7H _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 CWY O1 O1 O 0 1 N N N -12.426 96.451 8.006 3.916 -3.503 -0.033 O1 CWY 1 CWY C7 C1 C 0 1 N N S -12.353 94.504 10.711 0.874 0.002 0.410 C7 CWY 2 CWY O2 O2 O 0 1 N N N -7.644 93.697 11.833 3.779 3.737 0.893 O2 CWY 3 CWY C6 C2 C 0 1 N N R -10.986 95.051 10.928 1.897 0.944 -0.257 C6 CWY 4 CWY C1 C3 C 0 1 N N S -11.111 94.452 8.615 2.944 -1.247 0.214 C1 CWY 5 CWY N1 N1 N 0 1 N N N -13.169 95.686 10.745 -0.457 0.196 -0.170 N1 CWY 6 CWY C5 C4 C 0 1 N N N -8.588 94.506 11.307 3.828 2.637 0.125 C5 CWY 7 CWY C4 C5 C 0 1 N N S -9.835 94.144 10.694 3.115 1.382 0.559 C4 CWY 8 CWY C3 C6 C 0 1 N N S -10.287 95.086 9.620 3.209 0.150 -0.384 C3 CWY 9 CWY C2 C7 C 0 1 N N N -11.654 95.407 7.643 3.658 -2.307 -0.585 C2 CWY 10 CWY O4 O3 O 0 1 N N N -13.506 95.566 12.895 -1.443 -0.550 1.674 O4 CWY 11 CWY C8 C8 C 0 1 N N N -13.661 96.139 11.911 -1.556 -0.111 0.546 C8 CWY 12 CWY C9 C9 C 0 1 Y N N -14.401 97.345 11.873 -2.899 0.085 -0.040 C9 CWY 13 CWY C14 C10 C 0 1 Y N N -14.620 98.009 13.035 -4.039 -0.233 0.699 C14 CWY 14 CWY C13 C11 C 0 1 Y N N -15.187 99.232 12.987 -5.294 -0.045 0.144 C13 CWY 15 CWY O5 O4 O 0 1 N N N -15.339 100.016 14.028 -6.406 -0.353 0.861 O5 CWY 16 CWY C15 C12 C 0 1 N N N -14.835 99.561 15.217 -7.668 -0.135 0.226 C15 CWY 17 CWY C12 C13 C 0 1 Y N N -15.577 99.766 11.829 -5.415 0.457 -1.145 C12 CWY 18 CWY C11 C14 C 0 1 Y N N -15.374 99.081 10.685 -4.286 0.772 -1.878 C11 CWY 19 CWY C10 C15 C 0 1 Y N N -14.775 97.860 10.704 -3.032 0.595 -1.333 C10 CWY 20 CWY C C16 C 0 1 N N N -12.271 93.878 9.355 1.402 -1.419 0.091 C CWY 21 CWY O3 O5 O 0 1 N N N -8.350 95.833 11.334 4.443 2.654 -0.915 O3 CWY 22 CWY N N2 N 0 1 N N N -10.373 93.461 7.982 3.356 -1.299 1.623 N CWY 23 CWY O O6 O 0 1 N N N -11.426 95.302 6.317 3.998 -2.080 -1.722 O CWY 24 CWY H1 H1 H 0 1 N N N -12.679 96.942 7.233 4.376 -4.151 -0.584 H1 CWY 25 CWY H2 H2 H 0 1 N N N -12.631 93.772 11.484 0.848 0.168 1.487 H2 CWY 26 CWY H3 H3 H 0 1 N N N -6.921 94.222 12.157 4.252 4.517 0.573 H3 CWY 27 CWY H4 H4 H 0 1 N N N -10.860 95.898 11.618 1.540 1.582 -1.066 H4 CWY 28 CWY H5 H5 H 0 1 N N N -13.372 96.174 9.896 -0.547 0.547 -1.071 H5 CWY 29 CWY H6 H6 H 0 1 N N N -10.055 93.076 10.548 3.091 1.204 1.634 H6 CWY 30 CWY H7 H7 H 0 1 N N N -9.658 95.951 9.362 3.834 0.204 -1.275 H7 CWY 31 CWY H8 H8 H 0 1 N N N -14.346 97.567 13.981 -3.943 -0.624 1.701 H8 CWY 32 CWY H9 H9 H 0 1 N N N -15.025 100.304 16.005 -7.768 0.919 -0.031 H9 CWY 33 CWY H10 H10 H 0 1 N N N -15.323 98.612 15.483 -7.728 -0.737 -0.680 H10 CWY 34 CWY H11 H11 H 0 1 N N N -13.751 99.401 15.118 -8.471 -0.421 0.906 H11 CWY 35 CWY H12 H12 H 0 1 N N N -16.050 100.737 11.807 -6.395 0.602 -1.575 H12 CWY 36 CWY H13 H13 H 0 1 N N N -15.690 99.506 9.744 -4.388 1.167 -2.879 H13 CWY 37 CWY H14 H14 H 0 1 N N N -14.606 97.317 9.786 -2.152 0.842 -1.909 H14 CWY 38 CWY H15 H15 H 0 1 N N N -13.198 94.082 8.800 1.034 -2.138 0.822 H15 CWY 39 CWY H16 H16 H 0 1 N N N -12.138 92.791 9.460 1.126 -1.719 -0.920 H16 CWY 40 CWY H17 H17 H 0 1 N N N -10.015 92.824 8.665 3.125 -2.190 2.035 H17 CWY 41 CWY H18 H18 H 0 1 N N N -10.960 92.967 7.341 4.341 -1.101 1.719 H18 CWY 42 # 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 CWY O C2 DOUB N N 1 CWY C2 O1 SING N N 2 CWY C2 C1 SING N N 3 CWY N C1 SING N N 4 CWY C1 C SING N N 5 CWY C1 C3 SING N N 6 CWY C C7 SING N N 7 CWY C3 C4 SING N N 8 CWY C3 C6 SING N N 9 CWY C11 C10 DOUB Y N 10 CWY C11 C12 SING Y N 11 CWY C4 C6 SING N N 12 CWY C4 C5 SING N N 13 CWY C10 C9 SING Y N 14 CWY C7 N1 SING N N 15 CWY C7 C6 SING N N 16 CWY N1 C8 SING N N 17 CWY C5 O3 DOUB N N 18 CWY C5 O2 SING N N 19 CWY C12 C13 DOUB Y N 20 CWY C9 C8 SING N N 21 CWY C9 C14 DOUB Y N 22 CWY C8 O4 DOUB N N 23 CWY C13 C14 SING Y N 24 CWY C13 O5 SING N N 25 CWY O5 C15 SING N N 26 CWY O1 H1 SING N N 27 CWY C7 H2 SING N N 28 CWY O2 H3 SING N N 29 CWY C6 H4 SING N N 30 CWY N1 H5 SING N N 31 CWY C4 H6 SING N N 32 CWY C3 H7 SING N N 33 CWY C14 H8 SING N N 34 CWY C15 H9 SING N N 35 CWY C15 H10 SING N N 36 CWY C15 H11 SING N N 37 CWY C12 H12 SING N N 38 CWY C11 H13 SING N N 39 CWY C10 H14 SING N N 40 CWY C H15 SING N N 41 CWY C H16 SING N N 42 CWY N H17 SING N N 43 CWY N H18 SING N N 44 # 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 CWY SMILES ACDLabs 12.01 "OC(C3(CC(NC(=O)c1cc(OC)ccc1)C2C(C(O)=O)C23)N)=O" CWY InChI InChI 1.03 "InChI=1S/C16H18N2O6/c1-24-8-4-2-3-7(5-8)13(19)18-9-6-16(17,15(22)23)12-10(9)11(12)14(20)21/h2-5,9-12H,6,17H2,1H3,(H,18,19)(H,20,21)(H,22,23)/t9-,10-,11-,12-,16-/m0/s1" CWY InChIKey InChI 1.03 UXNRHIJPZNNDDJ-VZAVHYRXSA-N CWY SMILES_CANONICAL CACTVS 3.385 "COc1cccc(c1)C(=O)N[C@H]2C[C@](N)([C@H]3[C@@H]2[C@@H]3C(O)=O)C(O)=O" CWY SMILES CACTVS 3.385 "COc1cccc(c1)C(=O)N[CH]2C[C](N)([CH]3[CH]2[CH]3C(O)=O)C(O)=O" CWY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1cccc(c1)C(=O)N[C@H]2C[C@]([C@H]3[C@@H]2[C@@H]3C(=O)O)(C(=O)O)N" CWY SMILES "OpenEye OEToolkits" 2.0.6 "COc1cccc(c1)C(=O)NC2CC(C3C2C3C(=O)O)(C(=O)O)N" # 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 CWY "SYSTEMATIC NAME" ACDLabs 12.01 "(1S,2S,4S,5R,6S)-2-amino-4-[(3-methoxybenzene-1-carbonyl)amino]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid" CWY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(1~{S},2~{S},4~{S},5~{R},6~{S})-2-azanyl-4-[(3-methoxyphenyl)carbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylic 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 CWY "Create component" 2017-10-05 RCSB CWY "Initial release" 2018-04-25 RCSB #