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 2011-06-04 _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 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" CMM InChI InChI 1.03 "InChI=1S/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" CMM InChIKey InChI 1.03 YRVAENMKEUHMEX-YKSBVNFPSA-N # 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CMM "Create component" 2002-07-23 RCSB CMM "Modify descriptor" 2011-06-04 RCSB #