data_M38
# 
_chem_comp.id                                    M38 
_chem_comp.name                                  4-(5,11-DIOXO-5H-INDENO[1,2-C]ISOQUINOLIN-6(11H)-YL)BUTANOATE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H15 N O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-04-08 
_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                        333.337 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     M38 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye/OEToolkits V1.4.2" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_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 
M38 C1   C1   C 0 1 Y N N 95.739  2.036  9.731  3.400  4.803  5.635  C1   M38 1  
M38 C2   C2   C 0 1 Y N N 94.441  1.968  10.310 4.244  5.785  6.159  C2   M38 2  
M38 C3   C3   C 0 1 Y N N 94.295  2.005  11.717 5.118  6.475  5.325  C3   M38 3  
M38 C4   C4   C 0 1 Y N N 95.439  2.113  12.551 5.153  6.186  3.962  C4   M38 4  
M38 C5   C5   C 0 1 Y N N 96.753  2.187  11.988 4.307  5.200  3.433  C5   M38 5  
M38 C6   C6   C 0 1 Y N N 96.900  2.146  10.553 3.422  4.501  4.268  C6   M38 6  
M38 C7   C7   C 0 1 Y N N 98.314  2.231  9.943  2.571  3.491  3.659  C7   M38 7  
M38 C8   C8   C 0 1 Y N N 99.403  2.344  10.761 2.621  3.224  2.340  C8   M38 8  
M38 C9   C9   C 0 1 Y N N 98.012  2.311  12.877 4.355  4.900  1.973  C9   M38 9  
M38 N10  N10  N 0 1 Y N N 99.283  2.391  12.268 3.485  3.897  1.488  N10  M38 10 
M38 C11  C11  C 0 1 N N N 98.698  2.203  8.474  1.556  2.613  4.282  C11  M38 11 
M38 C12  C12  C 0 1 Y N N 100.171 2.331  8.497  1.010  1.799  3.208  C12  M38 12 
M38 C13  C13  C 0 1 Y N N 100.618 2.417  9.857  1.652  2.164  2.025  C13  M38 13 
M38 C14  C14  C 0 1 Y N N 101.107 2.373  7.407  0.028  0.826  3.298  C14  M38 14 
M38 C15  C15  C 0 1 Y N N 102.494 2.509  7.693  -0.332 0.177  2.122  C15  M38 15 
M38 C16  C16  C 0 1 Y N N 102.956 2.596  9.033  0.290  0.515  0.913  C16  M38 16 
M38 C17  C17  C 0 1 Y N N 102.040 2.551  10.120 1.282  1.507  0.860  C17  M38 17 
M38 O18  O18  O 0 1 N N N 97.976  2.108  7.467  1.220  2.556  5.446  O18  M38 18 
M38 O19  O19  O 0 1 N N N 103.226 0.041  15.798 1.686  4.578  -4.402 O19  M38 19 
M38 O20  O20  O 0 1 N N N 103.353 -1.146 13.943 0.246  4.728  -2.567 O20  M38 20 
M38 O21  O21  O 0 1 N N N 97.881  2.347  14.115 5.143  5.536  1.274  O21  M38 21 
M38 C22  C22  C 0 1 N N N 100.498 2.524  13.163 3.495  3.565  0.070  C22  M38 22 
M38 C23  C23  C 0 1 N N N 100.997 1.193  13.739 2.508  4.407  -0.732 C23  M38 23 
M38 C24  C24  C 0 1 N N N 103.082 -0.082 14.562 1.570  4.947  -3.034 C24  M38 24 
M38 C25  C25  C 0 1 N N N 102.548 1.120  13.785 2.536  4.079  -2.228 C25  M38 25 
M38 H1   H1   H 0 1 N N N 95.846  2.003  8.633  2.734  4.289  6.320  H1   M38 26 
M38 H2   H2   H 0 1 N N N 93.547  1.886  9.668  4.218  6.010  7.222  H2   M38 27 
M38 H3   H3   H 0 1 N N N 93.288  1.949  12.164 5.774  7.238  5.735  H3   M38 28 
M38 H4   H4   H 0 1 N N N 95.305  2.139  13.645 5.844  6.737  3.330  H4   M38 29 
M38 H14  H14  H 0 1 N N N 100.764 2.301  6.361  -0.444 0.575  4.240  H14  M38 30 
M38 H15  H15  H 0 1 N N N 103.221 2.547  6.864  -1.097 -0.594 2.139  H15  M38 31 
M38 H16  H16  H 0 1 N N N 104.036 2.699  9.231  0.000  -0.001 0.000  H16  M38 32 
M38 H17  H17  H 0 1 N N N 102.426 2.619  11.150 1.727  1.724  -0.102 H17  M38 33 
M38 H221 1H22 H 0 0 N N N 101.321 3.052  12.628 3.277  2.497  -0.026 H221 M38 34 
M38 H222 2H22 H 0 0 N N N 100.303 3.256  13.981 4.514  3.738  -0.291 H222 M38 35 
M38 H231 1H23 H 0 0 N N N 100.553 0.996  14.742 1.495  4.261  -0.336 H231 M38 36 
M38 H232 2H23 H 0 0 N N N 100.568 0.326  13.183 2.760  5.465  -0.593 H232 M38 37 
M38 H251 1H25 H 0 0 N N N 102.974 1.143  12.754 2.278  3.023  -2.378 H251 M38 38 
M38 H252 2H25 H 0 0 N N N 102.975 2.069  14.185 3.553  4.207  -2.622 H252 M38 39 
M38 HO1  HO1  H 0 1 N N N 104.152 0.072  16.008 1.391  5.339  -4.929 HO1  M38 40 
# 
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 
M38 C1  C2   SING Y N 1  
M38 C1  C6   DOUB Y N 2  
M38 C1  H1   SING N N 3  
M38 C2  C3   DOUB Y N 4  
M38 C2  H2   SING N N 5  
M38 C3  C4   SING Y N 6  
M38 C3  H3   SING N N 7  
M38 C4  C5   DOUB Y N 8  
M38 C4  H4   SING N N 9  
M38 C5  C6   SING Y N 10 
M38 C5  C9   SING Y N 11 
M38 C6  C7   SING Y N 12 
M38 C7  C8   DOUB Y N 13 
M38 C7  C11  SING N N 14 
M38 C8  N10  SING Y N 15 
M38 C8  C13  SING N N 16 
M38 C9  N10  SING Y N 17 
M38 C9  O21  DOUB N N 18 
M38 N10 C22  SING N N 19 
M38 C11 C12  SING N N 20 
M38 C11 O18  DOUB N N 21 
M38 C12 C13  SING Y N 22 
M38 C12 C14  DOUB Y N 23 
M38 C13 C17  DOUB Y N 24 
M38 C14 C15  SING Y N 25 
M38 C14 H14  SING N N 26 
M38 C15 C16  DOUB Y N 27 
M38 C15 H15  SING N N 28 
M38 C16 C17  SING Y N 29 
M38 C16 H16  SING N N 30 
M38 C17 H17  SING N N 31 
M38 O19 C24  SING N N 32 
M38 O20 C24  DOUB N N 33 
M38 C22 C23  SING N N 34 
M38 C22 H221 SING N N 35 
M38 C22 H222 SING N N 36 
M38 C23 C25  SING N N 37 
M38 C23 H231 SING N N 38 
M38 C23 H232 SING N N 39 
M38 C24 C25  SING N N 40 
M38 C25 H251 SING N N 41 
M38 C25 H252 SING N N 42 
M38 HO1 O19  SING N N 43 
# 
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 
M38 SMILES           ACDLabs              10.04 O=C1c4c(C2=C1c3c(C(=O)N2CCCC(=O)O)cccc3)cccc4                                                                                         
M38 InChI            InChI                1.02b InChI=1/C20H15NO4/c22-16(23)10-5-11-21-18-13-7-2-3-8-14(13)19(24)17(18)12-6-1-4-9-15(12)20(21)25/h1-4,6-9H,5,10-11H2,(H,22,23)/f/h22H 
M38 InChIKey         InChI                1.02b AHIJTWCJGCWHMT-QWOVJGMICX                                                                                                             
M38 SMILES_CANONICAL CACTVS               3.341 OC(=O)CCCN1C(=O)c2ccccc2C3=C1c4ccccc4C3=O                                                                                             
M38 SMILES           CACTVS               3.341 OC(=O)CCCN1C(=O)c2ccccc2C3=C1c4ccccc4C3=O                                                                                             
M38 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc2c(c1)C3=C(c4ccccc4C3=O)N(C2=O)CCCC(=O)O                                                                                         
M38 SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc2c(c1)C3=C(c4ccccc4C3=O)N(C2=O)CCCC(=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 
M38 "SYSTEMATIC NAME" ACDLabs              10.04 "4-(5,11-dioxo-5,11-dihydro-6H-indeno[1,2-c]isoquinolin-6-yl)butanoic acid" 
M38 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-(5,11-dioxoindeno[3,2-c]isoquinolin-6-yl)butanoic acid"                  
# 
