data_INZ
# 
_chem_comp.id                                    INZ 
_chem_comp.name                                  "2-{4-[(2S)-2-[({[(1S)-1-CARBOXY-2-PHENYLETHYL]AMINO}CARBONYL)AMINO]-3-OXO-3-(PENTYLAMINO)PROPYL]PHENOXY}MALONIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H33 N3 O9" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2000-11-22 
_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                        543.566 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     INZ 
_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        1G7F 
_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 
INZ C1   C1   C 0 1 N N N 16.631 16.912 13.464 0.194  -0.270 -7.613 C1   INZ 1  
INZ O2   O2   O 0 1 N N N 17.112 17.666 14.443 0.975  -0.180 -8.701 O2   INZ 2  
INZ O3   O3   O 0 1 N N N 17.243 16.147 12.773 -0.872 -0.833 -7.680 O3   INZ 3  
INZ C4   C4   C 0 1 Y N N 13.620 16.845 11.370 0.313  -0.107 -4.139 C4   INZ 4  
INZ C5   C5   C 0 1 Y N N 13.529 16.622 9.984  0.374  0.894  -3.182 C5   INZ 5  
INZ C6   C6   C 0 1 Y N N 12.342 16.778 9.287  1.045  0.674  -1.995 C6   INZ 6  
INZ C7   C7   C 0 1 Y N N 11.194 17.185 9.998  1.655  -0.543 -1.759 C7   INZ 7  
INZ C8   C8   C 0 1 Y N N 11.268 17.430 11.378 1.600  -1.542 -2.714 C8   INZ 8  
INZ C9   C9   C 0 1 Y N N 12.478 17.257 12.086 0.925  -1.329 -3.900 C9   INZ 9  
INZ C10  C10  C 0 1 N N N 15.115 17.100 13.292 0.649  0.330  -6.308 C10  INZ 10 
INZ C11  C11  C 0 1 N N N 9.913  17.342 9.226  2.385  -0.781 -0.463 C11  INZ 11 
INZ C12  C12  C 0 1 N N S 9.229  18.738 9.400  1.415  -1.355 0.571  C12  INZ 12 
INZ O13  O13  O 0 1 N N N 14.849 16.627 11.935 -0.346 0.106  -5.308 O13  INZ 13 
INZ C14  C14  C 0 1 N N N 14.461 16.248 14.392 0.859  1.812  -6.484 C14  INZ 14 
INZ O15  O15  O 0 1 N N N 14.310 16.662 15.530 1.755  2.262  -7.377 O15  INZ 15 
INZ O16  O16  O 0 1 N N N 14.101 15.011 14.024 0.222  2.596  -5.820 O16  INZ 16 
INZ N17  N17  N 0 1 N N N 7.979  18.666 8.649  0.321  -0.407 0.794  N17  INZ 17 
INZ C18  C18  C 0 1 N N N 10.060 19.829 8.677  2.146  -1.593 1.867  C18  INZ 18 
INZ C19  C19  C 0 1 N N N 6.917  19.313 9.130  -0.900 -0.857 1.139  C19  INZ 19 
INZ N20  N20  N 0 1 N N N 10.039 19.724 7.336  2.205  -0.618 2.796  N20  INZ 20 
INZ O21  O21  O 0 1 N N N 10.876 20.485 9.326  2.681  -2.661 2.074  O21  INZ 21 
INZ C22  C22  C 0 1 N N N 10.984 20.380 6.446  2.916  -0.849 4.056  C22  INZ 22 
INZ C23  C23  C 0 1 N N N 11.350 19.436 5.279  2.832  0.406  4.926  C23  INZ 23 
INZ C24  C24  C 0 1 N N N 11.513 17.950 5.733  3.574  0.164  6.242  C24  INZ 24 
INZ C25  C25  C 0 1 N N N 11.796 17.030 4.522  3.491  1.420  7.112  C25  INZ 25 
INZ C26  C26  C 0 1 N N N 13.290 16.755 4.429  4.233  1.179  8.429  C26  INZ 26 
INZ O27  O27  O 0 1 N N N 7.049  20.207 10.026 -1.095 -2.051 1.266  O27  INZ 27 
INZ N28  N28  N 0 1 N N N 5.755  19.004 8.557  -1.907 0.014  1.344  N28  INZ 28 
INZ C29  C29  C 0 1 N N S 4.554  19.756 8.960  -3.235 -0.475 1.720  C29  INZ 29 
INZ C30  C30  C 0 1 N N N 4.442  21.006 8.008  -3.940 0.573  2.582  C30  INZ 30 
INZ C31  C31  C 0 1 N N N 3.339  18.836 8.850  -4.047 -0.730 0.476  C31  INZ 31 
INZ O32  O32  O 0 1 N N N 3.681  17.584 8.501  -4.894 -1.592 0.473  O32  INZ 32 
INZ O33  O33  O 0 1 N N N 2.230  19.176 9.139  -3.828 -0.001 -0.629 O33  INZ 33 
INZ C34  C34  C 0 1 Y N N 4.186  20.593 6.562  -3.129 0.829  3.826  C34  INZ 34 
INZ C35  C35  C 0 1 Y N N 5.233  20.183 5.724  -2.160 1.814  3.829  C35  INZ 35 
INZ C36  C36  C 0 1 Y N N 4.983  19.795 4.387  -1.416 2.049  4.970  C36  INZ 36 
INZ C37  C37  C 0 1 Y N N 3.680  19.820 3.894  -1.641 1.298  6.108  C37  INZ 37 
INZ C38  C38  C 0 1 Y N N 2.625  20.230 4.719  -2.611 0.313  6.106  C38  INZ 38 
INZ C39  C39  C 0 1 Y N N 2.877  20.617 6.051  -3.358 0.082  4.966  C39  INZ 39 
INZ HO2  HO2  H 0 1 N N N 16.627 18.272 14.990 0.683  -0.566 -9.539 HO2  INZ 40 
INZ HC5  HC5  H 0 1 N N N 14.425 16.312 9.420  -0.102 1.846  -3.365 HC5  INZ 41 
INZ HC6  HC6  H 0 1 N N N 12.311 16.584 8.201  1.093  1.454  -1.249 HC6  INZ 42 
INZ HC8  HC8  H 0 1 N N N 10.363 17.763 11.913 2.077  -2.493 -2.528 HC8  INZ 43 
INZ HC9  HC9  H 0 1 N N N 12.529 17.439 13.172 0.879  -2.111 -4.644 HC9  INZ 44 
INZ HC10 HC10 H 0 0 N N N 14.721 18.138 13.397 1.585  -0.135 -6.000 HC10 INZ 45 
INZ H111 1H11 H 0 0 N N N 10.078 17.119 8.145  2.791  0.161  -0.096 H111 INZ 46 
INZ H112 2H11 H 0 0 N N N 9.200  16.523 9.480  3.199  -1.487 -0.629 H112 INZ 47 
INZ HC12 HC12 H 0 0 N N N 9.112  18.974 10.483 1.010  -2.298 0.204  HC12 INZ 48 
INZ HO15 HO15 H 0 0 N N N 13.905 16.135 16.209 1.890  3.213  -7.490 HO15 INZ 49 
INZ HN17 HN17 H 0 0 N N N 7.734  17.686 8.502  0.477  0.544  0.693  HN17 INZ 50 
INZ HN20 HN20 H 0 0 N N N 9.286  19.131 6.984  1.777  0.235  2.630  HN20 INZ 51 
INZ H221 1H22 H 0 0 N N N 10.604 21.364 6.084  3.961  -1.078 3.847  H221 INZ 52 
INZ H222 2H22 H 0 0 N N N 11.887 20.743 6.989  2.459  -1.687 4.582  H222 INZ 53 
INZ H231 1H23 H 0 0 N N N 10.610 19.521 4.448  1.787  0.634  5.135  H231 INZ 54 
INZ H232 2H23 H 0 0 N N N 12.262 19.793 4.746  3.289  1.244  4.400  H232 INZ 55 
INZ H241 1H24 H 0 0 N N N 12.293 17.843 6.522  4.619  -0.063 6.034  H241 INZ 56 
INZ H242 2H24 H 0 0 N N N 10.631 17.599 6.319  3.117  -0.673 6.769  H242 INZ 57 
INZ H251 1H25 H 0 0 N N N 11.196 16.090 4.558  2.445  1.649  7.321  H251 INZ 58 
INZ H252 2H25 H 0 0 N N N 11.384 17.445 3.572  3.947  2.258  6.586  H252 INZ 59 
INZ H261 1H26 H 0 0 N N N 13.494 16.091 3.556  4.173  2.073  9.049  H261 INZ 60 
INZ H262 2H26 H 0 0 N N N 13.889 17.694 4.392  3.776  0.341  8.955  H262 INZ 61 
INZ H263 3H26 H 0 0 N N N 13.701 16.339 5.378  5.278  0.950  8.220  H263 INZ 62 
INZ HN28 HN28 H 0 0 N N N 5.782  18.253 7.866  -1.751 0.966  1.243  HN28 INZ 63 
INZ HC29 HC29 H 0 0 N N N 4.610  20.110 10.015 -3.135 -1.401 2.285  HC29 INZ 64 
INZ H301 1H30 H 0 0 N N N 3.668  21.723 8.368  -4.041 1.500  2.017  H301 INZ 65 
INZ H302 2H30 H 0 0 N N N 5.340  21.661 8.090  -4.929 0.209  2.862  H302 INZ 66 
INZ HO33 HO33 H 0 0 N N N 1.474  18.604 9.070  -4.349 -0.165 -1.427 HO33 INZ 67 
INZ HC35 HC35 H 0 0 N N N 6.262  20.165 6.120  -1.984 2.401  2.939  HC35 INZ 68 
INZ HC36 HC36 H 0 0 N N N 5.806  19.472 3.727  -0.658 2.818  4.972  HC36 INZ 69 
INZ HC37 HC37 H 0 0 N N N 3.484  19.515 2.852  -1.059 1.480  7.000  HC37 INZ 70 
INZ HC38 HC38 H 0 0 N N N 1.596  20.248 4.320  -2.787 -0.273 6.995  HC38 INZ 71 
INZ HC39 HC39 H 0 0 N N N 2.044  20.940 6.697  -4.116 -0.687 4.964  HC39 INZ 72 
# 
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 
INZ C1  O2   SING N N 1  
INZ C1  O3   DOUB N N 2  
INZ C1  C10  SING N N 3  
INZ O2  HO2  SING N N 4  
INZ C4  C5   DOUB Y N 5  
INZ C4  C9   SING Y N 6  
INZ C4  O13  SING N N 7  
INZ C5  C6   SING Y N 8  
INZ C5  HC5  SING N N 9  
INZ C6  C7   DOUB Y N 10 
INZ C6  HC6  SING N N 11 
INZ C7  C8   SING Y N 12 
INZ C7  C11  SING N N 13 
INZ C8  C9   DOUB Y N 14 
INZ C8  HC8  SING N N 15 
INZ C9  HC9  SING N N 16 
INZ C10 O13  SING N N 17 
INZ C10 C14  SING N N 18 
INZ C10 HC10 SING N N 19 
INZ C11 C12  SING N N 20 
INZ C11 H111 SING N N 21 
INZ C11 H112 SING N N 22 
INZ C12 N17  SING N N 23 
INZ C12 C18  SING N N 24 
INZ C12 HC12 SING N N 25 
INZ C14 O15  SING N N 26 
INZ C14 O16  DOUB N N 27 
INZ O15 HO15 SING N N 28 
INZ N17 C19  SING N N 29 
INZ N17 HN17 SING N N 30 
INZ C18 N20  SING N N 31 
INZ C18 O21  DOUB N N 32 
INZ C19 O27  DOUB N N 33 
INZ C19 N28  SING N N 34 
INZ N20 C22  SING N N 35 
INZ N20 HN20 SING N N 36 
INZ C22 C23  SING N N 37 
INZ C22 H221 SING N N 38 
INZ C22 H222 SING N N 39 
INZ C23 C24  SING N N 40 
INZ C23 H231 SING N N 41 
INZ C23 H232 SING N N 42 
INZ C24 C25  SING N N 43 
INZ C24 H241 SING N N 44 
INZ C24 H242 SING N N 45 
INZ C25 C26  SING N N 46 
INZ C25 H251 SING N N 47 
INZ C25 H252 SING N N 48 
INZ C26 H261 SING N N 49 
INZ C26 H262 SING N N 50 
INZ C26 H263 SING N N 51 
INZ N28 C29  SING N N 52 
INZ N28 HN28 SING N N 53 
INZ C29 C30  SING N N 54 
INZ C29 C31  SING N N 55 
INZ C29 HC29 SING N N 56 
INZ C30 C34  SING N N 57 
INZ C30 H301 SING N N 58 
INZ C30 H302 SING N N 59 
INZ C31 O32  DOUB N N 60 
INZ C31 O33  SING N N 61 
INZ O33 HO33 SING N N 62 
INZ C34 C35  DOUB Y N 63 
INZ C34 C39  SING Y N 64 
INZ C35 C36  SING Y N 65 
INZ C35 HC35 SING N N 66 
INZ C36 C37  DOUB Y N 67 
INZ C36 HC36 SING N N 68 
INZ C37 C38  SING Y N 69 
INZ C37 HC37 SING N N 70 
INZ C38 C39  DOUB Y N 71 
INZ C38 HC38 SING N N 72 
INZ C39 HC39 SING N N 73 
# 
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 
INZ SMILES           ACDLabs              10.04 O=C(O)C(NC(=O)NC(C(=O)NCCCCC)Cc1ccc(OC(C(=O)O)C(=O)O)cc1)Cc2ccccc2 
INZ InChI            InChI                1.02b 
InChI=1/C27H33N3O9/c1-2-3-7-14-28-23(31)20(15-18-10-12-19(13-11-18)39-22(25(34)35)26(36)37)29-27(38)30-21(24(32)33)16-17-8-5-4-6-9-17/h4-6,8-13,20-22H,2-3,7,14-16H2,1H3,(H,28,31)(H,32,33)(H,34,35)(H,36,37)(H2,29,30,38)/t20-,21-/m0/s1/f/h28-30,32,34,36H 
INZ InChIKey         InChI                1.02b BKONADSQADEJJP-BGRBTCRNDR 
INZ SMILES_CANONICAL CACTVS               3.341 CCCCCNC(=O)[C@H](Cc1ccc(OC(C(O)=O)C(O)=O)cc1)NC(=O)N[C@@H](Cc2ccccc2)C(O)=O 
INZ SMILES           CACTVS               3.341 CCCCCNC(=O)[CH](Cc1ccc(OC(C(O)=O)C(O)=O)cc1)NC(=O)N[CH](Cc2ccccc2)C(O)=O 
INZ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCNC(=O)[C@H](Cc1ccc(cc1)OC(C(=O)O)C(=O)O)NC(=O)N[C@@H](Cc2ccccc2)C(=O)O 
INZ SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCNC(=O)C(Cc1ccc(cc1)OC(C(=O)O)C(=O)O)NC(=O)NC(Cc2ccccc2)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 
INZ "SYSTEMATIC NAME" ACDLabs              10.04 "{4-[(2S)-2-({[(1S)-1-carboxy-2-phenylethyl]carbamoyl}amino)-3-oxo-3-(pentylamino)propyl]phenoxy}propanedioic acid"              
INZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[4-[(2S)-2-[[(2S)-1-hydroxy-1-oxo-3-phenyl-propan-2-yl]carbamoylamino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioic acid" 
# 
