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 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 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 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" INZ InChI InChI 1.03 "InChI=1S/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" INZ InChIKey InChI 1.03 BKONADSQADEJJP-SFTDATJTSA-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 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site INZ "Create component" 2000-11-22 RCSB INZ "Modify descriptor" 2011-06-04 RCSB #