data_2VE
# 
_chem_comp.id                                    2VE 
_chem_comp.name                                  "(2R)-6-bromo-9-{2-[(carboxymethyl)amino]-2-oxoethyl}-2,3,4,9-tetrahydro-1H-carbazole-2-carboxylic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H17 Br N2 O5" 
_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                        409.231 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     2VE 
_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        4OVH 
_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 
2VE OAX OAX O  0 1 N N N -34.887 -9.900  -8.991  5.578  -3.449 0.873  OAX 2VE 1  
2VE CAW CAW C  0 1 N N N -33.741 -9.643  -9.414  5.342  -3.402 -0.312 CAW 2VE 2  
2VE OAY OAY O  0 1 N N N -32.725 -9.430  -8.725  6.146  -4.033 -1.181 OAY 2VE 3  
2VE CAV CAV C  0 1 N N N -33.489 -9.764  -10.859 4.142  -2.640 -0.811 CAV 2VE 4  
2VE NAU NAU N  0 1 N N N -33.052 -8.480  -11.431 3.429  -2.052 0.325  NAU 2VE 5  
2VE C   C   C  0 1 N N N -32.437 -8.492  -12.618 2.316  -1.321 0.117  C   2VE 6  
2VE O   O   O  0 1 N N N -32.424 -9.493  -13.316 1.904  -1.151 -1.011 O   2VE 7  
2VE CA  CA  C  0 1 N N N -31.831 -7.233  -13.156 1.582  -0.716 1.286  CA  2VE 8  
2VE N   N   N  0 1 Y N N -31.252 -6.417  -12.004 0.415  0.025  0.800  N   2VE 9  
2VE CAH CAH C  0 1 Y N N -30.216 -6.638  -11.173 0.414  1.348  0.446  CAH 2VE 10 
2VE CAJ CAJ C  0 1 N N N -29.341 -7.734  -11.117 1.594  2.290  0.484  CAJ 2VE 11 
2VE CAK CAK C  0 1 N N R -28.128 -7.430  -10.184 1.268  3.518  -0.373 CAK 2VE 12 
2VE CAO CAO C  0 1 N N N -27.319 -8.686  -9.782  2.322  4.574  -0.160 CAO 2VE 13 
2VE OAQ OAQ O  0 1 N N N -27.869 -9.810  -9.892  3.239  4.367  0.598  OAQ 2VE 14 
2VE OAP OAP O  0 1 N N N -26.152 -8.483  -9.367  2.241  5.744  -0.813 OAP 2VE 15 
2VE CAL CAL C  0 1 N N N -28.612 -6.757  -8.930  -0.101 4.073  0.032  CAL 2VE 16 
2VE CAM CAM C  0 1 N N N -29.197 -5.430  -9.324  -1.196 3.099  -0.416 CAM 2VE 17 
2VE CAI CAI C  0 1 Y N N -30.154 -5.574  -10.339 -0.823 1.712  0.045  CAI 2VE 18 
2VE CAB CAB C  0 1 Y N N -31.131 -4.724  -10.658 -1.668 0.540  0.149  CAB 2VE 19 
2VE CAA CAA C  0 1 Y N N -31.803 -5.252  -11.691 -0.833 -0.502 0.627  CAA 2VE 20 
2VE CAF CAF C  0 1 Y N N -32.851 -4.622  -12.229 -1.344 -1.781 0.835  CAF 2VE 21 
2VE CAE CAE C  0 1 Y N N -33.255 -3.407  -11.729 -2.685 -1.974 0.551  CAE 2VE 22 
2VE CAD CAD C  0 1 Y N N -32.580 -2.847  -10.675 -3.496 -0.953 0.080  CAD 2VE 23 
2VE BR  BR  BR 0 0 N N N -33.235 -1.214  -10.092 -5.316 -1.321 -0.278 BR  2VE 24 
2VE CAC CAC C  0 1 Y N N -31.489 -3.534  -10.132 -3.021 0.319  -0.125 CAC 2VE 25 
2VE H1  H1  H  0 1 N N N -32.948 -9.492  -7.804  6.901  -4.512 -0.813 H1  2VE 26 
2VE H2  H2  H  0 1 N N N -34.415 -10.083 -11.359 4.469  -1.848 -1.485 H2  2VE 27 
2VE H3  H3  H  0 1 N N N -32.704 -10.517 -11.025 3.477  -3.319 -1.345 H3  2VE 28 
2VE H4  H4  H  0 1 N N N -33.211 -7.621  -10.944 3.758  -2.188 1.227  H4  2VE 29 
2VE H5  H5  H  0 1 N N N -31.030 -7.486  -13.866 1.255  -1.508 1.960  H5  2VE 30 
2VE H6  H6  H  0 1 N N N -32.605 -6.644  -13.671 2.247  -0.037 1.820  H6  2VE 31 
2VE H7  H7  H  0 1 N N N -29.884 -8.609  -10.729 1.782  2.600  1.511  H7  2VE 32 
2VE H8  H8  H  0 1 N N N -28.971 -7.952  -12.130 2.475  1.788  0.083  H8  2VE 33 
2VE H9  H9  H  0 1 N N N -27.453 -6.743  -10.716 1.247  3.232  -1.425 H9  2VE 34 
2VE H10 H10 H  0 1 N N N -25.745 -9.313  -9.147  2.940  6.390  -0.644 H10 2VE 35 
2VE H11 H11 H  0 1 N N N -29.380 -7.376  -8.444  -0.139 4.190  1.115  H11 2VE 36 
2VE H12 H12 H  0 1 N N N -27.771 -6.606  -8.237  -0.257 5.041  -0.444 H12 2VE 37 
2VE H13 H13 H  0 1 N N N -28.389 -4.775  -9.684  -2.148 3.388  0.029  H13 2VE 38 
2VE H14 H14 H  0 1 N N N -29.674 -4.974  -8.444  -1.279 3.116  -1.503 H14 2VE 39 
2VE H15 H15 H  0 1 N N N -33.381 -5.068  -13.058 -0.723 -2.585 1.201  H15 2VE 40 
2VE H16 H16 H  0 1 N N N -34.101 -2.896  -12.165 -3.114 -2.954 0.701  H16 2VE 41 
2VE H17 H17 H  0 1 N N N -30.939 -3.117  -9.301  -3.660 1.108  -0.493 H17 2VE 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 
2VE O   C   DOUB N N 1  
2VE CA  C   SING N N 2  
2VE CA  N   SING N N 3  
2VE C   NAU SING N N 4  
2VE CAF CAE DOUB Y N 5  
2VE CAF CAA SING Y N 6  
2VE N   CAA SING Y N 7  
2VE N   CAH SING Y N 8  
2VE CAE CAD SING Y N 9  
2VE CAA CAB DOUB Y N 10 
2VE NAU CAV SING N N 11 
2VE CAH CAJ SING N N 12 
2VE CAH CAI DOUB Y N 13 
2VE CAJ CAK SING N N 14 
2VE CAV CAW SING N N 15 
2VE CAD CAC DOUB Y N 16 
2VE CAD BR  SING N N 17 
2VE CAB CAI SING Y N 18 
2VE CAB CAC SING Y N 19 
2VE CAI CAM SING N N 20 
2VE CAK CAO SING N N 21 
2VE CAK CAL SING N N 22 
2VE OAQ CAO DOUB N N 23 
2VE CAO OAP SING N N 24 
2VE CAW OAX DOUB N N 25 
2VE CAW OAY SING N N 26 
2VE CAM CAL SING N N 27 
2VE OAY H1  SING N N 28 
2VE CAV H2  SING N N 29 
2VE CAV H3  SING N N 30 
2VE NAU H4  SING N N 31 
2VE CA  H5  SING N N 32 
2VE CA  H6  SING N N 33 
2VE CAJ H7  SING N N 34 
2VE CAJ H8  SING N N 35 
2VE CAK H9  SING N N 36 
2VE OAP H10 SING N N 37 
2VE CAL H11 SING N N 38 
2VE CAL H12 SING N N 39 
2VE CAM H13 SING N N 40 
2VE CAM H14 SING N N 41 
2VE CAF H15 SING N N 42 
2VE CAE H16 SING N N 43 
2VE CAC H17 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 
2VE SMILES           ACDLabs              12.01 "O=C(O)CNC(=O)Cn1c3c(c2c1CC(C(=O)O)CC2)cc(Br)cc3"                                                                                                               
2VE InChI            InChI                1.03  "InChI=1S/C17H17BrN2O5/c18-10-2-4-13-12(6-10)11-3-1-9(17(24)25)5-14(11)20(13)8-15(21)19-7-16(22)23/h2,4,6,9H,1,3,5,7-8H2,(H,19,21)(H,22,23)(H,24,25)/t9-/m1/s1" 
2VE InChIKey         InChI                1.03  IJOMTOSTTHHIJE-SECBINFHSA-N                                                                                                                                     
2VE SMILES_CANONICAL CACTVS               3.385 "OC(=O)CNC(=O)Cn1c2C[C@@H](CCc2c3cc(Br)ccc13)C(O)=O"                                                                                                            
2VE SMILES           CACTVS               3.385 "OC(=O)CNC(=O)Cn1c2C[CH](CCc2c3cc(Br)ccc13)C(O)=O"                                                                                                              
2VE SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc2c(cc1Br)c3c(n2CC(=O)NCC(=O)O)C[C@@H](CC3)C(=O)O"                                                                                                          
2VE SMILES           "OpenEye OEToolkits" 1.7.6 "c1cc2c(cc1Br)c3c(n2CC(=O)NCC(=O)O)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 
2VE "SYSTEMATIC NAME" ACDLabs              12.01 "(2R)-6-bromo-9-{2-[(carboxymethyl)amino]-2-oxoethyl}-2,3,4,9-tetrahydro-1H-carbazole-2-carboxylic acid"                
2VE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2R)-6-bromanyl-9-[2-(2-hydroxy-2-oxoethylamino)-2-oxidanylidene-ethyl]-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 
2VE "Create component" 2014-02-24 RCSB 
2VE "Initial release"  2014-03-05 RCSB 
# 
