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 
# 
