data_2VF # _chem_comp.id 2VF _chem_comp.name "(2R)-9-(2-amino-2-oxoethyl)-6-chloro-2,3,4,9-tetrahydro-1H-carbazole-2-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H15 Cl N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-02-24 _chem_comp.pdbx_modified_date 2014-02-28 _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 306.744 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2VF _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 4OVG _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 2VF O2 O2 O 0 1 N N N 6.665 -8.789 -13.349 -0.340 2.764 -1.455 O2 2VF 1 2VF C13 C13 C 0 1 N N N 7.133 -8.051 -12.495 -0.528 3.287 -0.377 C13 2VF 2 2VF N1 N1 N 0 1 N N N 6.706 -8.047 -11.228 -0.897 4.582 -0.310 N1 2VF 3 2VF C12 C12 C 0 1 N N N 8.246 -7.129 -12.897 -0.355 2.487 0.889 C12 2VF 4 2VF N N N 0 1 Y N N 8.734 -6.258 -11.814 0.040 1.118 0.551 N 2VF 5 2VF C3 C3 C 0 1 Y N N 8.189 -5.071 -11.492 1.340 0.680 0.411 C3 2VF 6 2VF C2 C2 C 0 1 Y N N 7.093 -4.381 -11.984 2.576 1.307 0.529 C2 2VF 7 2VF C1 C1 C 0 1 Y N N 6.765 -3.151 -11.432 3.734 0.590 0.327 C1 2VF 8 2VF C11 C11 C 0 1 Y N N 9.794 -6.525 -11.032 -0.825 0.083 0.333 C11 2VF 9 2VF C10 C10 C 0 1 N N N 10.673 -7.745 -11.076 -2.335 0.138 0.395 C10 2VF 10 2VF C8 C8 C 0 1 N N R 11.884 -7.538 -10.147 -2.897 -1.098 -0.315 C8 2VF 11 2VF C9 C9 C 0 1 N N N 12.539 -8.836 -9.755 -4.379 -1.192 -0.062 C9 2VF 12 2VF O1 O1 O 0 1 N N N 12.007 -9.947 -9.853 -4.930 -0.357 0.616 O1 2VF 13 2VF O O O 0 1 N N N 13.767 -8.740 -9.289 -5.088 -2.203 -0.589 O 2VF 14 2VF C7 C7 C 0 1 N N N 11.544 -6.811 -8.844 -2.207 -2.355 0.222 C7 2VF 15 2VF C6 C6 C 0 1 N N N 11.093 -5.373 -9.061 -0.749 -2.376 -0.254 C6 2VF 16 2VF C5 C5 C 0 1 Y N N 10.008 -5.411 -10.085 -0.131 -1.034 0.044 C5 2VF 17 2VF C4 C4 C 0 1 Y N N 8.940 -4.448 -10.375 1.287 -0.688 0.084 C4 2VF 18 2VF C14 C14 C 0 1 Y N N 8.580 -3.221 -9.835 2.470 -1.401 -0.118 C14 2VF 19 2VF C C C 0 1 Y N N 7.475 -2.587 -10.389 3.683 -0.760 0.004 C 2VF 20 2VF CL CL CL 0 0 N N N 6.864 -1.000 -9.845 5.156 -1.644 -0.248 CL 2VF 21 2VF H1 H1 H 0 1 N N N 5.973 -8.666 -10.945 -1.012 5.095 -1.125 H1 2VF 22 2VF H2 H2 H 0 1 N N N 7.119 -7.425 -10.563 -1.047 5.000 0.552 H2 2VF 23 2VF H3 H3 H 0 1 N N N 9.088 -7.741 -13.253 0.418 2.946 1.506 H3 2VF 24 2VF H4 H4 H 0 1 N N N 7.885 -6.490 -13.716 -1.296 2.469 1.439 H4 2VF 25 2VF H5 H5 H 0 1 N N N 6.501 -4.795 -12.787 2.627 2.357 0.779 H5 2VF 26 2VF H6 H6 H 0 1 N N N 5.920 -2.612 -11.834 4.691 1.082 0.419 H6 2VF 27 2VF H7 H7 H 0 1 N N N 10.100 -8.622 -10.742 -2.658 0.142 1.436 H7 2VF 28 2VF H8 H8 H 0 1 N N N 11.024 -7.907 -12.106 -2.689 1.040 -0.105 H8 2VF 29 2VF H9 H9 H 0 1 N N N 12.623 -6.931 -10.690 -2.716 -1.015 -1.387 H9 2VF 30 2VF H10 H10 H 0 1 N N N 14.095 -9.606 -9.078 -6.036 -2.221 -0.398 H10 2VF 31 2VF H11 H11 H 0 1 N N N 10.735 -7.359 -8.339 -2.233 -2.347 1.312 H11 2VF 32 2VF H12 H12 H 0 1 N N N 12.438 -6.804 -8.204 -2.723 -3.240 -0.148 H12 2VF 33 2VF H13 H13 H 0 1 N N N 11.934 -4.763 -9.423 -0.202 -3.156 0.275 H13 2VF 34 2VF H14 H14 H 0 1 N N N 10.711 -4.950 -8.120 -0.716 -2.567 -1.326 H14 2VF 35 2VF H15 H15 H 0 1 N N N 9.134 -2.779 -9.020 2.435 -2.451 -0.369 H15 2VF 36 # 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 2VF O2 C13 DOUB N N 1 2VF C12 C13 SING N N 2 2VF C12 N SING N N 3 2VF C13 N1 SING N N 4 2VF C2 C3 DOUB Y N 5 2VF C2 C1 SING Y N 6 2VF N C3 SING Y N 7 2VF N C11 SING Y N 8 2VF C3 C4 SING Y N 9 2VF C1 C DOUB Y N 10 2VF C10 C11 SING N N 11 2VF C10 C8 SING N N 12 2VF C11 C5 DOUB Y N 13 2VF C CL SING N N 14 2VF C C14 SING Y N 15 2VF C4 C5 SING Y N 16 2VF C4 C14 DOUB Y N 17 2VF C8 C9 SING N N 18 2VF C8 C7 SING N N 19 2VF C5 C6 SING N N 20 2VF O1 C9 DOUB N N 21 2VF C9 O SING N N 22 2VF C6 C7 SING N N 23 2VF N1 H1 SING N N 24 2VF N1 H2 SING N N 25 2VF C12 H3 SING N N 26 2VF C12 H4 SING N N 27 2VF C2 H5 SING N N 28 2VF C1 H6 SING N N 29 2VF C10 H7 SING N N 30 2VF C10 H8 SING N N 31 2VF C8 H9 SING N N 32 2VF O H10 SING N N 33 2VF C7 H11 SING N N 34 2VF C7 H12 SING N N 35 2VF C6 H13 SING N N 36 2VF C6 H14 SING N N 37 2VF C14 H15 SING N N 38 # 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 2VF SMILES ACDLabs 12.01 "O=C(O)C3CCc2c1c(ccc(Cl)c1)n(c2C3)CC(=O)N" 2VF InChI InChI 1.03 "InChI=1S/C15H15ClN2O3/c16-9-2-4-12-11(6-9)10-3-1-8(15(20)21)5-13(10)18(12)7-14(17)19/h2,4,6,8H,1,3,5,7H2,(H2,17,19)(H,20,21)/t8-/m1/s1" 2VF InChIKey InChI 1.03 WEITVQPGVPEPAZ-MRVPVSSYSA-N 2VF SMILES_CANONICAL CACTVS 3.385 "NC(=O)Cn1c2C[C@@H](CCc2c3cc(Cl)ccc13)C(O)=O" 2VF SMILES CACTVS 3.385 "NC(=O)Cn1c2C[CH](CCc2c3cc(Cl)ccc13)C(O)=O" 2VF SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc2c(cc1Cl)c3c(n2CC(=O)N)C[C@@H](CC3)C(=O)O" 2VF SMILES "OpenEye OEToolkits" 1.7.6 "c1cc2c(cc1Cl)c3c(n2CC(=O)N)CC(CC3)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 2VF "SYSTEMATIC NAME" ACDLabs 12.01 "(2R)-9-(2-amino-2-oxoethyl)-6-chloro-2,3,4,9-tetrahydro-1H-carbazole-2-carboxylic acid" 2VF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2R)-9-(2-azanyl-2-oxidanylidene-ethyl)-6-chloranyl-1,2,3,4-tetrahydrocarbazole-2-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 2VF "Create component" 2014-02-24 RCSB 2VF "Initial release" 2014-03-05 RCSB #