data_CMM
# 
_chem_comp.id                                    CMM 
_chem_comp.name                                  "2-[2-(1-CARBAMIMIDOYL-PIPERIDIN-3-YL)-ACETYLAMINO]-3-{4-[2-(3-OXALYL-1H-INDOL-7-YL)ETHYL]-PHENYL}-PROPIONIC ACID METHYL ESTER" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C30 H35 N5 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2002-07-23 
_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                        561.629 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CMM 
_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        1M49 
_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 
CMM O13  O13  O 0 1 N N N 0.655  -1.416  41.802 -0.651 -2.809 -8.469  O13  CMM 1  
CMM C11  C11  C 0 1 N N N -0.097 -2.012  41.043 -1.098 -1.838 -9.044  C11  CMM 2  
CMM O12  O12  O 0 1 N N N -1.258 -2.232  41.357 -1.723 -1.985 -10.226 O12  CMM 3  
CMM C10  C10  C 0 1 N N N 0.353  -2.435  39.873 -0.955 -0.482 -8.439  C10  CMM 4  
CMM O14  O14  O 0 1 N N N 0.728  -1.646  39.020 -1.403 0.489  -9.014  O14  CMM 5  
CMM C7   C7   C 0 1 Y N N 0.401  -3.900  39.632 -0.276 -0.323 -7.154  C7   CMM 6  
CMM C8   C8   C 0 1 Y N N -0.227 -4.997  40.196 0.282  -1.323 -6.380  C8   CMM 7  
CMM C3   C3   C 0 1 Y N N 1.314  -4.356  38.575 -0.057 0.936  -6.417  C3   CMM 8  
CMM C4   C4   C 0 1 Y N N 1.127  -5.810  38.610 0.633  0.581  -5.248  C4   CMM 9  
CMM N9   N9   N 0 1 Y N N 0.224  -6.121  39.567 0.815  -0.787 -5.268  N9   CMM 10 
CMM C2   C2   C 0 1 Y N N 2.198  -3.780  37.676 -0.379 2.267  -6.662  C2   CMM 11 
CMM C1   C1   C 0 1 Y N N 2.915  -4.579  36.789 -0.021 3.235  -5.748  C1   CMM 12 
CMM C6   C6   C 0 1 Y N N 2.778  -5.965  36.763 0.654  2.886  -4.589  C6   CMM 13 
CMM C5   C5   C 0 1 Y N N 1.912  -6.592  37.639 0.980  1.571  -4.335  C5   CMM 14 
CMM C15  C15  C 0 1 N N N 1.776  -8.044  37.630 1.716  1.207  -3.071  C15  CMM 15 
CMM C16  C16  C 0 1 N N N 1.640  -9.342  37.627 0.707  0.904  -1.962  C16  CMM 16 
CMM C17  C17  C 0 1 Y N N 1.480  -10.793 37.618 1.443  0.540  -0.699  C17  CMM 17 
CMM C18  C18  C 0 1 Y N N 0.263  -11.356 37.251 1.793  1.526  0.205   C18  CMM 18 
CMM C19  C19  C 0 1 Y N N 0.128  -12.734 37.251 2.468  1.192  1.364   C19  CMM 19 
CMM C22  C22  C 0 1 Y N N 2.562  -11.560 37.984 1.769  -0.778 -0.444  C22  CMM 20 
CMM C21  C21  C 0 1 Y N N 2.424  -12.935 37.974 2.448  -1.111 0.712   C21  CMM 21 
CMM C20  C20  C 0 1 Y N N 1.222  -13.512 37.621 2.793  -0.126 1.619   C20  CMM 22 
CMM C23  C23  C 0 1 N N N 1.136  -14.981 37.641 3.529  -0.490 2.883   C23  CMM 23 
CMM C24  C24  C 0 1 N N S 2.108  -15.705 36.761 2.519  -0.792 3.992   C24  CMM 24 
CMM C25  C25  C 0 1 N N N 2.026  -17.163 37.051 3.255  -1.156 5.256   C25  CMM 25 
CMM O26  O26  O 0 1 N N N 2.714  -17.707 38.196 3.595  -0.199 6.134   O26  CMM 26 
CMM C27  C27  C 0 1 N N N 2.275  -18.942 38.744 4.304  -0.550 7.351   C27  CMM 27 
CMM O28  O28  O 0 1 N N N 1.394  -17.904 36.335 3.539  -2.309 5.479   O28  CMM 28 
CMM N29  N29  N 0 1 N N N 1.855  -15.403 35.367 1.691  0.391  4.233   N29  CMM 29 
CMM C30  C30  C 0 1 N N N 2.867  -15.415 34.511 0.421  0.249  4.664   C30  CMM 30 
CMM O38  O38  O 0 1 N N N 3.985  -15.807 34.803 -0.034 -0.858 4.851   O38  CMM 31 
CMM C31  C31  C 0 1 N N N 2.572  -14.907 33.124 -0.430 1.467  4.912   C31  CMM 32 
CMM C32  C32  C 0 1 N N R 2.613  -16.057 32.128 -1.816 1.030  5.390   C32  CMM 33 
CMM C33  C33  C 0 1 N N N 2.308  -15.501 30.737 -2.476 0.157  4.318   C33  CMM 34 
CMM C37  C37  C 0 1 N N N 1.583  -17.129 32.475 -2.683 2.267  5.641   C37  CMM 35 
CMM C36  C36  C 0 1 N N N 1.618  -18.261 31.445 -4.059 1.832  6.151   C36  CMM 36 
CMM C35  C35  C 0 1 N N N 1.423  -17.745 30.018 -4.744 0.969  5.088   C35  CMM 37 
CMM N34  N34  N 0 1 N N N 2.346  -16.620 29.797 -3.852 -0.143 4.735   N34  CMM 38 
CMM C39  C39  C 0 1 N N N 3.257  -16.628 28.716 -4.297 -1.443 4.795   C39  CMM 39 
CMM N41  N41  N 0 1 N N N 3.026  -17.409 27.656 -3.531 -2.413 4.381   N41  CMM 40 
CMM N40  N40  N 0 1 N N N 4.344  -15.849 28.758 -5.549 -1.719 5.291   N40  CMM 41 
CMM H12  H12  H 0 1 N N N -1.841 -2.694  40.767 -1.816 -2.864 -10.618 H12  CMM 42 
CMM H8   H8   H 0 1 N N N -0.966 -4.978  41.013 0.293  -2.373 -6.633  H8   CMM 43 
CMM H9   H9   H 0 1 N N N -0.075 -7.071  39.784 1.267  -1.293 -4.574  H9   CMM 44 
CMM H2   H2   H 0 1 N N N 2.331  -2.685  37.666 -0.907 2.541  -7.564  H2   CMM 45 
CMM H1   H1   H 0 1 N N N 3.614  -4.098  36.084 -0.270 4.270  -5.935  H1   CMM 46 
CMM H6   H6   H 0 1 N N N 3.358  -6.569  36.045 0.929  3.652  -3.879  H6   CMM 47 
CMM H151 1H15 H 0 0 N N N 2.080  -8.069  36.557 2.351  2.039  -2.768  H151 CMM 48 
CMM H152 2H15 H 0 0 N N N 2.680  -8.136  38.275 2.333  0.326  -3.251  H152 CMM 49 
CMM H161 1H16 H 0 0 N N N 2.686  -9.453  37.258 0.072  0.072  -2.265  H161 CMM 50 
CMM H162 2H16 H 0 0 N N N 1.636  -9.346  38.742 0.090  1.785  -1.782  H162 CMM 51 
CMM H18  H18  H 0 1 N N N -0.587 -10.715 36.962 1.538  2.556  0.006   H18  CMM 52 
CMM H19  H19  H 0 1 N N N -0.828 -13.201 36.963 2.741  1.962  2.071   H19  CMM 53 
CMM H22  H22  H 0 1 N N N 3.513  -11.085 38.277 1.496  -1.547 -1.151  H22  CMM 54 
CMM H21  H21  H 0 1 N N N 3.278  -13.575 38.249 2.703  -2.142 0.911   H21  CMM 55 
CMM H231 1H23 H 0 0 N N N 1.224  -15.351 38.688 4.164  0.341  3.186   H231 CMM 56 
CMM H232 2H23 H 0 0 N N N 0.095  -15.303 37.402 4.145  -1.371 2.703   H232 CMM 57 
CMM H24  H24  H 0 1 N N N 3.148  -15.364 36.974 1.884  -1.624 3.689   H24  CMM 58 
CMM H271 1H27 H 0 0 N N N 2.806  -19.362 39.629 4.492  0.351  7.935   H271 CMM 59 
CMM H272 2H27 H 0 0 N N N 1.189  -18.861 38.983 3.699  -1.242 7.937   H272 CMM 60 
CMM H273 3H27 H 0 0 N N N 2.264  -19.709 37.934 5.253  -1.022 7.096   H273 CMM 61 
CMM H29  H29  H 0 1 N N N 0.939  -15.175 34.977 2.056  1.277  4.083   H29  CMM 62 
CMM H311 1H31 H 0 0 N N N 1.607  -14.350 33.079 0.038  2.089  5.674   H311 CMM 63 
CMM H312 2H31 H 0 0 N N N 3.253  -14.075 32.830 -0.528 2.036  3.988   H312 CMM 64 
CMM H32  H32  H 0 1 N N N 3.624  -16.525 32.159 -1.719 0.461  6.315   H32  CMM 65 
CMM H331 1H33 H 0 0 N N N 1.349  -14.932 30.697 -2.491 0.693  3.370   H331 CMM 66 
CMM H332 2H33 H 0 0 N N N 2.985  -14.665 30.445 -1.916 -0.771 4.207   H332 CMM 67 
CMM H371 1H37 H 0 0 N N N 1.715  -17.510 33.514 -2.203 2.901  6.386   H371 CMM 68 
CMM H372 2H37 H 0 0 N N N 0.559  -16.700 32.584 -2.799 2.823  4.711   H372 CMM 69 
CMM H361 1H36 H 0 0 N N N 2.554  -18.859 31.534 -3.941 1.255  7.068   H361 CMM 70 
CMM H362 2H36 H 0 0 N N N 0.876  -19.055 31.692 -4.667 2.714  6.352   H362 CMM 71 
CMM H351 1H35 H 0 0 N N N 1.537  -18.548 29.253 -5.680 0.576  5.484   H351 CMM 72 
CMM H352 2H35 H 0 0 N N N 0.362  -17.477 29.801 -4.944 1.571  4.201   H352 CMM 73 
CMM H41  H41  H 0 1 N N N 2.421  -17.554 28.464 -3.845 -3.330 4.423   H41  CMM 74 
CMM H401 1H40 H 0 0 N N N 5.001  -15.854 27.978 -5.832 -2.639 5.407   H401 CMM 75 
CMM H402 2H40 H 0 0 N N N 4.856  -16.054 29.615 -6.149 -0.994 5.524   H402 CMM 76 
# 
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 
CMM O13 C11  DOUB N N 1  
CMM C11 O12  SING N N 2  
CMM C11 C10  SING N N 3  
CMM O12 H12  SING N N 4  
CMM C10 O14  DOUB N N 5  
CMM C10 C7   SING N N 6  
CMM C7  C8   DOUB Y N 7  
CMM C7  C3   SING Y N 8  
CMM C8  N9   SING Y N 9  
CMM C8  H8   SING N N 10 
CMM C3  C4   SING Y N 11 
CMM C3  C2   DOUB Y N 12 
CMM C4  N9   SING Y N 13 
CMM C4  C5   DOUB Y N 14 
CMM N9  H9   SING N N 15 
CMM C2  C1   SING Y N 16 
CMM C2  H2   SING N N 17 
CMM C1  C6   DOUB Y N 18 
CMM C1  H1   SING N N 19 
CMM C6  C5   SING Y N 20 
CMM C6  H6   SING N N 21 
CMM C5  C15  SING N N 22 
CMM C15 C16  SING N N 23 
CMM C15 H151 SING N N 24 
CMM C15 H152 SING N N 25 
CMM C16 C17  SING N N 26 
CMM C16 H161 SING N N 27 
CMM C16 H162 SING N N 28 
CMM C17 C18  SING Y N 29 
CMM C17 C22  DOUB Y N 30 
CMM C18 C19  DOUB Y N 31 
CMM C18 H18  SING N N 32 
CMM C19 C20  SING Y N 33 
CMM C19 H19  SING N N 34 
CMM C22 C21  SING Y N 35 
CMM C22 H22  SING N N 36 
CMM C21 C20  DOUB Y N 37 
CMM C21 H21  SING N N 38 
CMM C20 C23  SING N N 39 
CMM C23 C24  SING N N 40 
CMM C23 H231 SING N N 41 
CMM C23 H232 SING N N 42 
CMM C24 C25  SING N N 43 
CMM C24 N29  SING N N 44 
CMM C24 H24  SING N N 45 
CMM C25 O26  SING N N 46 
CMM C25 O28  DOUB N N 47 
CMM O26 C27  SING N N 48 
CMM C27 H271 SING N N 49 
CMM C27 H272 SING N N 50 
CMM C27 H273 SING N N 51 
CMM N29 C30  SING N N 52 
CMM N29 H29  SING N N 53 
CMM C30 O38  DOUB N N 54 
CMM C30 C31  SING N N 55 
CMM C31 C32  SING N N 56 
CMM C31 H311 SING N N 57 
CMM C31 H312 SING N N 58 
CMM C32 C33  SING N N 59 
CMM C32 C37  SING N N 60 
CMM C32 H32  SING N N 61 
CMM C33 N34  SING N N 62 
CMM C33 H331 SING N N 63 
CMM C33 H332 SING N N 64 
CMM C37 C36  SING N N 65 
CMM C37 H371 SING N N 66 
CMM C37 H372 SING N N 67 
CMM C36 C35  SING N N 68 
CMM C36 H361 SING N N 69 
CMM C36 H362 SING N N 70 
CMM C35 N34  SING N N 71 
CMM C35 H351 SING N N 72 
CMM C35 H352 SING N N 73 
CMM N34 C39  SING N N 74 
CMM C39 N41  DOUB N Z 75 
CMM C39 N40  SING N N 76 
CMM N41 H41  SING N N 77 
CMM N40 H401 SING N N 78 
CMM N40 H402 SING N N 79 
# 
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 
CMM SMILES           ACDLabs              10.04 O=C(OC)C(NC(=O)CC1CCCN(C(=[N@H])N)C1)Cc2ccc(cc2)CCc3cccc4c3ncc4C(=O)C(=O)O 
CMM InChI            InChI                1.02b 
;InChI=1/C30H35N5O6/c1-41-29(40)24(34-25(36)15-20-4-3-13-35(17-20)30(31)32)14-19-9-7-18(8-10-19)11-12-21-5-2-6-22-23(16-33-26(21)22)27(37)28(38)39/h2,5-10,16,20,24,33H,3-4,11-15,17H2,1H3,(H3,31,32)(H,34,36)(H,38,39)/t20-,24+/m1/s1/f/h31,34,38H,32H2/b31-30-
;
CMM InChIKey         InChI                1.02b YRVAENMKEUHMEX-RUSNXAGQDA 
CMM SMILES_CANONICAL CACTVS               3.341 COC(=O)[C@H](Cc1ccc(CCc2cccc3c2[nH]cc3C(=O)C(O)=O)cc1)NC(=O)C[C@H]4CCCN(C4)C(N)=N 
CMM SMILES           CACTVS               3.341 COC(=O)[CH](Cc1ccc(CCc2cccc3c2[nH]cc3C(=O)C(O)=O)cc1)NC(=O)C[CH]4CCCN(C4)C(N)=N 
CMM SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 [H]/N=C(/N)\N1CCC[C@@H](C1)CC(=O)N[C@@H](Cc2ccc(cc2)CCc3cccc4c3[nH]cc4C(=O)C(=O)O)C(=O)OC 
CMM SMILES           "OpenEye OEToolkits" 1.5.0 [H]N=C(N)N1CCCC(C1)CC(=O)NC(Cc2ccc(cc2)CCc3cccc4c3[nH]cc4C(=O)C(=O)O)C(=O)OC 
# 
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 
CMM "SYSTEMATIC NAME" ACDLabs              10.04 "[7-(2-{4-[(2S)-2-({[(3R)-1-carbamimidoylpiperidin-3-yl]acetyl}amino)-3-methoxy-3-oxopropyl]phenyl}ethyl)-1H-indol-3-yl](oxo)acetic acid"          
CMM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[7-[2-[4-[(2S)-2-[2-[(3R)-1-carbamimidoylpiperidin-3-yl]ethanoylamino]-3-methoxy-3-oxo-propyl]phenyl]ethyl]-1H-indol-3-yl]-2-oxo-ethanoic acid" 
# 
