data_700
# 
_chem_comp.id                                    700 
_chem_comp.name                                  "[5-CHLORO-1H-INDOL-2-CARBONYL-PHENYLALANINYL]-AZETIDINE-3-CARBOXYLIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H20 Cl N3 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "CP403700, (S)-1-{2-[(5-CHLORO-1H-INDOLE-2-CARBONYL)-AMINO]-3-PHENYL-PROPIONYL}-AZETIDINE-3-CARBOXYLATE" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2000-05-09 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        425.865 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     700 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1EXV 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
700 C10  C10  C  0 1 N N N 97.638 92.260 75.721 0.980  0.940  2.186  C10  700 1  
700 C11  C11  C  0 1 Y N N 97.623 91.239 74.559 2.191  0.708  1.319  C11  700 2  
700 C12  C12  C  0 1 Y N N 98.727 90.351 74.324 2.325  1.388  0.123  C12  700 3  
700 C13  C13  C  0 1 Y N N 98.679 89.410 73.259 3.436  1.175  -0.671 C13  700 4  
700 C14  C14  C  0 1 Y N N 97.538 89.335 72.421 4.412  0.283  -0.270 C14  700 5  
700 C15  C15  C  0 1 Y N N 96.438 90.212 72.643 4.278  -0.396 0.926  C15  700 6  
700 C16  C16  C  0 1 Y N N 96.483 91.161 73.707 3.170  -0.180 1.723  C16  700 7  
700 C17  C17  C  0 1 N N S 96.735 91.838 76.952 -0.122 -0.045 1.796  C17  700 8  
700 C18  C18  C  0 1 N N N 97.277 90.597 77.445 -1.333 0.186  2.663  C18  700 9  
700 O2   O2   O  0 1 N N N 98.257 90.645 78.160 -2.392 0.490  2.156  O2   700 10 
700 N3   N3   N  0 1 N N N 96.717 89.435 77.000 -1.238 0.057  4.001  N3   700 11 
700 C19  C19  C  0 1 N N N 95.472 89.104 76.270 -2.185 0.203  5.124  C19  700 12 
700 C20  C20  C  0 1 N N N 95.774 87.613 76.473 -1.255 -0.750 5.895  C20  700 13 
700 C21  C21  C  0 1 N N N 94.708 86.657 77.028 -1.023 -0.345 7.328  C21  700 14 
700 O3   O3   O  0 1 N N N 93.536 87.020 76.836 -1.577 0.630  7.777  O3   700 15 
700 O4   O4   O  0 1 N N N 95.164 85.630 77.547 -0.201 -1.067 8.105  O4   700 16 
700 C22  C22  C  0 1 N N N 97.026 88.063 77.367 -0.145 -0.291 4.933  C22  700 17 
700 N1   N1   N  0 1 N N N 96.728 92.917 77.973 -0.482 0.155  0.390  N1   700 18 
700 C9   C9   C  0 1 N N N 95.986 92.842 79.127 0.160  -0.530 -0.574 C9   700 19 
700 C8   C8   C  0 1 Y N N 95.983 93.911 80.167 -0.200 -0.328 -1.985 C8   700 20 
700 C7   C7   C  0 1 Y N N 96.722 95.241 80.231 0.377  -0.955 -3.043 C7   700 21 
700 C6   C6   C  0 1 Y N N 96.317 95.839 81.558 -0.256 -0.487 -4.220 C6   700 22 
700 C1   C1   C  0 1 Y N N 95.432 94.870 82.097 -1.228 0.450  -3.818 C1   700 23 
700 C2   C2   C  0 1 Y N N 94.820 95.061 83.371 -2.009 1.082  -4.782 C2   700 24 
700 C3   C3   C  0 1 Y N N 95.135 96.244 84.096 -1.825 0.786  -6.114 C3   700 25 
700 C4   C4   C  0 1 Y N N 96.028 97.213 83.559 -0.866 -0.138 -6.508 C4   700 26 
700 CL1  CL1  CL 0 0 N N N 96.376 98.632 84.489 -0.655 -0.493 -8.195 CL1  700 27 
700 C5   C5   C  0 1 Y N N 96.635 97.027 82.274 -0.088 -0.771 -5.581 C5   700 28 
700 N2   N2   N  0 1 Y N N 95.283 93.810 81.257 -1.177 0.532  -2.446 N2   700 29 
700 O1   O1   O  0 1 N N N 95.291 91.878 79.370 1.040  -1.317 -0.278 O1   700 30 
700 H101 1H10 H  0 0 N N N 98.683 92.464 76.051 0.622  1.960  2.045  H101 700 31 
700 H102 2H10 H  0 0 N N N 97.355 93.275 75.356 1.248  0.791  3.232  H102 700 32 
700 H121 1H12 H  0 0 N N N 99.621 90.392 74.968 1.563  2.086  -0.189 H121 700 33 
700 H131 1H13 H  0 0 N N N 99.532 88.733 73.081 3.541  1.706  -1.606 H131 700 34 
700 H141 1H14 H  0 0 N N N 97.506 88.598 71.600 5.280  0.116  -0.892 H141 700 35 
700 H151 1H15 H  0 0 N N N 95.550 90.156 71.990 5.041  -1.094 1.239  H151 700 36 
700 H161 1H16 H  0 0 N N N 95.629 91.839 73.872 3.065  -0.711 2.657  H161 700 37 
700 H171 1H17 H  0 0 N N N 95.667 91.688 76.666 0.235  -1.065 1.937  H171 700 38 
700 H191 1H19 H  0 0 N N N 94.495 89.530 76.599 -3.172 -0.212 4.923  H191 700 39 
700 H192 2H19 H  0 0 N N N 95.295 89.508 75.246 -2.223 1.210  5.538  H192 700 40 
700 H201 1H20 H  0 0 N N N 95.894 86.920 75.607 -1.520 -1.802 5.789  H201 700 41 
700 HO4  HO4  H  0 1 N N N 94.504 85.038 77.890 -0.052 -0.807 9.024  HO4  700 42 
700 H221 1H22 H  0 0 N N N 98.040 87.635 77.192 0.417  0.570  5.292  H221 700 43 
700 H222 2H22 H  0 0 N N N 97.108 87.758 78.436 0.493  -1.099 4.578  H222 700 44 
700 HN1  HN1  H  0 1 N N N 97.273 93.773 77.874 -1.183 0.782  0.154  HN1  700 45 
700 H7   H7   H  0 1 N N N 97.402 95.676 79.479 1.175  -1.681 -2.996 H7   700 46 
700 H2   H2   H  0 1 N N N 94.121 94.313 83.784 -2.757 1.802  -4.485 H2   700 47 
700 H3   H3   H  0 1 N N N 94.681 96.412 85.087 -2.432 1.278  -6.860 H3   700 48 
700 H5   H5   H  0 1 N N N 97.325 97.775 81.849 0.654  -1.489 -5.897 H5   700 49 
700 HN2  HN2  H  0 1 N N N 94.689 92.998 81.431 -1.735 1.101  -1.893 HN2  700 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 
700 C10 C11  SING N N 1  
700 C10 C17  SING N N 2  
700 C10 H101 SING N N 3  
700 C10 H102 SING N N 4  
700 C11 C12  DOUB Y N 5  
700 C11 C16  SING Y N 6  
700 C12 C13  SING Y N 7  
700 C12 H121 SING N N 8  
700 C13 C14  DOUB Y N 9  
700 C13 H131 SING N N 10 
700 C14 C15  SING Y N 11 
700 C14 H141 SING N N 12 
700 C15 C16  DOUB Y N 13 
700 C15 H151 SING N N 14 
700 C16 H161 SING N N 15 
700 C17 C18  SING N N 16 
700 C17 N1   SING N N 17 
700 C17 H171 SING N N 18 
700 C18 O2   DOUB N N 19 
700 C18 N3   SING N N 20 
700 N3  C19  SING N N 21 
700 N3  C22  SING N N 22 
700 C19 C20  SING N N 23 
700 C19 H191 SING N N 24 
700 C19 H192 SING N N 25 
700 C20 C21  SING N N 26 
700 C20 C22  SING N N 27 
700 C20 H201 SING N N 28 
700 C21 O3   DOUB N N 29 
700 C21 O4   SING N N 30 
700 O4  HO4  SING N N 31 
700 C22 H221 SING N N 32 
700 C22 H222 SING N N 33 
700 N1  C9   SING N N 34 
700 N1  HN1  SING N N 35 
700 C9  C8   SING N N 36 
700 C9  O1   DOUB N N 37 
700 C8  C7   DOUB Y N 38 
700 C8  N2   SING Y N 39 
700 C7  C6   SING Y N 40 
700 C7  H7   SING N N 41 
700 C6  C1   DOUB Y N 42 
700 C6  C5   SING Y N 43 
700 C1  C2   SING Y N 44 
700 C1  N2   SING Y N 45 
700 C2  C3   DOUB Y N 46 
700 C2  H2   SING N N 47 
700 C3  C4   SING Y N 48 
700 C3  H3   SING N N 49 
700 C4  CL1  SING N N 50 
700 C4  C5   DOUB Y N 51 
700 C5  H5   SING N N 52 
700 N2  HN2  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 
700 SMILES           ACDLabs              10.04 O=C(O)C4CN(C(=O)C(NC(=O)c2cc1cc(Cl)ccc1n2)Cc3ccccc3)C4                                                                                                                                   
700 InChI            InChI                1.02b InChI=1/C22H20ClN3O4/c23-16-6-7-17-14(9-16)10-18(24-17)20(27)25-19(8-13-4-2-1-3-5-13)21(28)26-11-15(12-26)22(29)30/h1-7,9-10,15,19,24H,8,11-12H2,(H,25,27)(H,29,30)/t19-/m0/s1/f/h25,29H 
700 InChIKey         InChI                1.02b RONLONYAIBUEKT-ARVUPZDTDS                                                                                                                                                                
700 SMILES_CANONICAL CACTVS               3.341 OC(=O)[C@H]1CN(C1)C(=O)[C@H](Cc2ccccc2)NC(=O)c3[nH]c4ccc(Cl)cc4c3                                                                                                                        
700 SMILES           CACTVS               3.341 OC(=O)[CH]1CN(C1)C(=O)[CH](Cc2ccccc2)NC(=O)c3[nH]c4ccc(Cl)cc4c3                                                                                                                          
700 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)C[C@@H](C(=O)N2CC(C2)C(=O)O)NC(=O)c3cc4cc(ccc4[nH]3)Cl                                                                                                                         
700 SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)CC(C(=O)N2CC(C2)C(=O)O)NC(=O)c3cc4cc(ccc4[nH]3)Cl                                                                                                                              
# 
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 
700 "SYSTEMATIC NAME" ACDLabs              10.04 "1-{N-[(5-chloro-1H-indol-2-yl)carbonyl]-L-phenylalanyl}azetidine-3-carboxylic acid"               
700 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "1-[(2S)-2-[(5-chloro-1H-indol-2-yl)carbonylamino]-3-phenyl-propanoyl]azetidine-3-carboxylic acid" 
# 
