data_IN0
# 
_chem_comp.id                                    IN0 
_chem_comp.name                                  "N-{2-[TRANS-7-CHLORO-1-(2,2-DIMETHYL-PROPYL) -5-NAPHTHALEN-1-YL-2-OXO-1,2,3,5-TETRAHYDRO-BENZO[E] [1,4]OXAZEPIN-3-YL]-ACETYL}-ASPARTIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C30 H31 Cl N2 O7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         CP-320473 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2000-05-24 
_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                        567.029 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     IN0 
_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        1EZF 
_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 
IN0 C1   C1   C  0 1 Y N N -33.056 31.356 60.860 0.414  -0.833 -1.504 C1   IN0 1  
IN0 C7   C7   C  0 1 N N R -32.918 32.891 61.059 -0.245 0.462  -1.124 C7   IN0 2  
IN0 C17  C17  C  0 1 Y N N -31.656 33.359 61.786 -1.687 0.426  -1.559 C17  IN0 3  
IN0 C28  C28  C  0 1 Y N N -30.471 33.631 61.065 -2.658 0.053  -0.680 C28  IN0 4  
IN0 C27  C27  C  0 1 Y N N -29.316 34.073 61.736 -3.997 0.014  -1.064 C27  IN0 5  
IN0 C26  C26  C  0 1 Y N N -29.350 34.261 63.128 -4.373 0.349  -2.329 C26  IN0 6  
IN0 C16  C16  C  0 1 Y N N -30.537 34.008 63.851 -3.399 0.740  -3.263 C16  IN0 7  
IN0 C29  C29  C  0 1 Y N N -30.590 34.245 65.227 -3.749 1.093  -4.578 C29  IN0 8  
IN0 C30  C30  C  0 1 Y N N -31.770 33.995 65.941 -2.779 1.466  -5.456 C30  IN0 9  
IN0 C31  C31  C  0 1 Y N N -32.901 33.499 65.288 -1.440 1.505  -5.072 C31  IN0 10 
IN0 C33  C33  C  0 1 Y N N -32.860 33.271 63.918 -1.063 1.170  -3.808 C33  IN0 11 
IN0 C15  C15  C  0 1 Y N N -31.686 33.537 63.186 -2.038 0.784  -2.871 C15  IN0 12 
IN0 O6   O6   O  0 1 N N N -33.067 33.610 59.818 -0.187 0.677  0.283  O6   IN0 13 
IN0 C5   C5   C  0 1 N N R -34.032 33.038 58.912 1.124  0.358  0.729  C5   IN0 14 
IN0 C14  C14  C  0 1 N N N -34.156 33.971 57.687 1.318  0.919  2.140  C14  IN0 15 
IN0 C11  C11  C  0 1 N N N -34.984 33.369 56.581 0.263  0.353  3.055  C11  IN0 16 
IN0 O58  O58  O  0 1 N N N -35.085 32.147 56.485 -0.562 -0.422 2.622  O58  IN0 17 
IN0 N23  N23  N  0 1 N N N -35.598 34.223 55.734 0.237  0.708  4.355  N23  IN0 18 
IN0 C38  C38  C  0 1 N N S -36.406 33.694 54.643 -0.788 0.158  5.244  C38  IN0 19 
IN0 C61  C61  C  0 1 N N N -37.937 33.836 54.914 -0.233 0.065  6.667  C61  IN0 20 
IN0 C62  C62  C  0 1 N N N -38.578 34.967 54.150 0.975  -0.834 6.677  C62  IN0 21 
IN0 O64  O64  O  0 1 N N N -38.444 36.190 54.682 1.631  -1.063 7.825  O64  IN0 22 
IN0 O63  O63  O  0 1 N N N -39.189 34.775 53.105 1.354  -1.348 5.651  O63  IN0 23 
IN0 C60  C60  C  0 1 N N N -35.997 34.360 53.327 -1.997 1.057  5.234  C60  IN0 24 
IN0 O66  O66  O  0 1 N N N -35.963 35.707 53.247 -3.097 0.593  5.417  O66  IN0 25 
IN0 O65  O65  O  0 1 N N N -35.690 33.667 52.361 -1.851 2.375  5.023  O65  IN0 26 
IN0 C4   C4   C  0 1 N N N -35.373 32.749 59.602 2.179  0.928  -0.171 C4   IN0 27 
IN0 O13  O13  O  0 1 N N N -36.311 33.506 59.388 2.710  1.984  0.103  O13  IN0 28 
IN0 N3   N3   N  0 1 N N N -35.453 31.653 60.428 2.536  0.261  -1.290 N3   IN0 29 
IN0 C2   C2   C  0 1 Y N N -34.324 30.793 60.561 1.795  -0.895 -1.593 C2   IN0 30 
IN0 C8   C8   C  0 1 Y N N -34.463 29.414 60.414 2.427  -2.077 -1.952 C8   IN0 31 
IN0 C9   C9   C  0 1 Y N N -33.344 28.584 60.514 1.666  -3.199 -2.224 C9   IN0 32 
IN0 C20  C20  C  0 1 Y N N -32.078 29.127 60.767 0.286  -3.138 -2.133 C20  IN0 33 
IN0 CL36 CL36 CL 0 0 N N N -30.690 28.082 60.843 -0.663 -4.551 -2.471 CL36 IN0 34 
IN0 C21  C21  C  0 1 Y N N -31.933 30.514 60.956 -0.339 -1.958 -1.774 C21  IN0 35 
IN0 C43  C43  C  0 1 N N N -36.740 31.277 61.052 3.631  0.721  -2.147 C43  IN0 36 
IN0 C10  C10  C  0 1 N N N -37.022 31.640 62.559 3.064  1.560  -3.294 C10  IN0 37 
IN0 C32  C32  C  0 1 N N N -36.980 33.190 62.778 4.214  2.105  -4.144 C32  IN0 38 
IN0 C25  C25  C  0 1 N N N -38.427 31.139 63.002 2.255  2.726  -2.723 C25  IN0 39 
IN0 C24  C24  C  0 1 N N N -35.972 30.983 63.509 2.157  0.687  -4.163 C24  IN0 40 
IN0 H7   H7   H  0 1 N N N -33.762 33.135 61.744 0.260  1.283  -1.631 H7   IN0 41 
IN0 H28  H28  H  0 1 N N N -30.447 33.497 59.970 -2.386 -0.217 0.329  H28  IN0 42 
IN0 H27  H27  H  0 1 N N N -28.388 34.271 61.173 -4.747 -0.285 -0.348 H27  IN0 43 
IN0 H26  H26  H  0 1 N N N -28.444 34.607 63.653 -5.415 0.314  -2.612 H26  IN0 44 
IN0 H29  H29  H  0 1 N N N -29.698 34.630 65.750 -4.783 1.067  -4.890 H29  IN0 45 
IN0 H30  H30  H  0 1 N N N -31.808 34.190 67.025 -3.051 1.737  -6.466 H30  IN0 46 
IN0 H31  H31  H  0 1 N N N -33.824 33.287 65.853 -0.689 1.804  -5.789 H31  IN0 47 
IN0 H33  H33  H  0 1 N N N -33.758 32.879 63.412 -0.022 1.203  -3.525 H33  IN0 48 
IN0 H5   H5   H  0 1 N N N -33.682 32.038 58.561 1.233  -0.725 0.761  H5   IN0 49 
IN0 H141 1H14 H  0 0 N N N -34.550 34.971 57.983 2.305  0.641  2.508  H141 IN0 50 
IN0 H142 2H14 H  0 0 N N N -33.151 34.277 57.313 1.231  2.005  2.114  H142 IN0 51 
IN0 H23  H23  H  0 1 N N N -35.458 35.218 55.909 0.897  1.328  4.701  H23  IN0 52 
IN0 H38  H38  H  0 1 N N N -36.210 32.599 54.566 -1.072 -0.836 4.900  H38  IN0 53 
IN0 H611 1H61 H  0 0 N N N -38.464 32.874 54.713 0.050  1.060  7.011  H611 IN0 54 
IN0 H612 2H61 H  0 0 N N N -38.137 33.933 56.006 -0.996 -0.343 7.329  H612 IN0 55 
IN0 H64  H64  H  0 1 N N N -38.847 36.902 54.200 2.407  -1.641 7.831  H64  IN0 56 
IN0 H65  H65  H  0 1 N N N -35.436 34.080 51.544 -2.627 2.952  5.016  H65  IN0 57 
IN0 H8   H8   H  0 1 N N N -35.457 28.979 60.218 3.504  -2.120 -2.020 H8   IN0 58 
IN0 H9   H9   H  0 1 N N N -33.460 27.493 60.392 2.149  -4.122 -2.509 H9   IN0 59 
IN0 H21  H21  H  0 1 N N N -30.940 30.940 61.179 -1.416 -1.916 -1.704 H21  IN0 60 
IN0 H431 1H43 H  0 0 N N N -37.567 31.690 60.429 4.161  -0.139 -2.554 H431 IN0 61 
IN0 H432 2H43 H  0 0 N N N -36.888 30.179 60.920 4.321  1.328  -1.560 H432 IN0 62 
IN0 H321 1H32 H  0 0 N N N -37.179 33.446 63.844 3.810  2.702  -4.962 H321 IN0 63 
IN0 H322 2H32 H  0 0 N N N -36.019 33.630 62.421 4.860  2.726  -3.525 H322 IN0 64 
IN0 H323 3H32 H  0 0 N N N -37.676 33.722 62.088 4.790  1.274  -4.552 H323 IN0 65 
IN0 H251 1H25 H  0 0 N N N -38.626 31.395 64.068 2.878  3.297  -2.034 H251 IN0 66 
IN0 H252 2H25 H  0 0 N N N -39.230 31.521 62.330 1.925  3.372  -3.536 H252 IN0 67 
IN0 H253 3H25 H  0 0 N N N -38.552 30.047 62.812 1.387  2.339  -2.190 H253 IN0 68 
IN0 H241 1H24 H  0 0 N N N -36.171 31.239 64.575 2.728  -0.154 -4.554 H241 IN0 69 
IN0 H242 2H24 H  0 0 N N N -35.918 29.879 63.357 1.327  0.315  -3.563 H242 IN0 70 
IN0 H243 3H24 H  0 0 N N N -34.930 31.248 63.212 1.769  1.279  -4.992 H243 IN0 71 
# 
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 
IN0 C1  C7   SING N N 1  
IN0 C1  C2   DOUB Y N 2  
IN0 C1  C21  SING Y N 3  
IN0 C7  C17  SING N N 4  
IN0 C7  O6   SING N N 5  
IN0 C7  H7   SING N N 6  
IN0 C17 C28  DOUB Y N 7  
IN0 C17 C15  SING Y N 8  
IN0 C28 C27  SING Y N 9  
IN0 C28 H28  SING N N 10 
IN0 C27 C26  DOUB Y N 11 
IN0 C27 H27  SING N N 12 
IN0 C26 C16  SING Y N 13 
IN0 C26 H26  SING N N 14 
IN0 C16 C29  DOUB Y N 15 
IN0 C16 C15  SING Y N 16 
IN0 C29 C30  SING Y N 17 
IN0 C29 H29  SING N N 18 
IN0 C30 C31  DOUB Y N 19 
IN0 C30 H30  SING N N 20 
IN0 C31 C33  SING Y N 21 
IN0 C31 H31  SING N N 22 
IN0 C33 C15  DOUB Y N 23 
IN0 C33 H33  SING N N 24 
IN0 O6  C5   SING N N 25 
IN0 C5  C14  SING N N 26 
IN0 C5  C4   SING N N 27 
IN0 C5  H5   SING N N 28 
IN0 C14 C11  SING N N 29 
IN0 C14 H141 SING N N 30 
IN0 C14 H142 SING N N 31 
IN0 C11 O58  DOUB N N 32 
IN0 C11 N23  SING N N 33 
IN0 N23 C38  SING N N 34 
IN0 N23 H23  SING N N 35 
IN0 C38 C61  SING N N 36 
IN0 C38 C60  SING N N 37 
IN0 C38 H38  SING N N 38 
IN0 C61 C62  SING N N 39 
IN0 C61 H611 SING N N 40 
IN0 C61 H612 SING N N 41 
IN0 C62 O64  SING N N 42 
IN0 C62 O63  DOUB N N 43 
IN0 O64 H64  SING N N 44 
IN0 C60 O66  DOUB N N 45 
IN0 C60 O65  SING N N 46 
IN0 O65 H65  SING N N 47 
IN0 C4  O13  DOUB N N 48 
IN0 C4  N3   SING N N 49 
IN0 N3  C2   SING N N 50 
IN0 N3  C43  SING N N 51 
IN0 C2  C8   SING Y N 52 
IN0 C8  C9   DOUB Y N 53 
IN0 C8  H8   SING N N 54 
IN0 C9  C20  SING Y N 55 
IN0 C9  H9   SING N N 56 
IN0 C20 CL36 SING N N 57 
IN0 C20 C21  DOUB Y N 58 
IN0 C21 H21  SING N N 59 
IN0 C43 C10  SING N N 60 
IN0 C43 H431 SING N N 61 
IN0 C43 H432 SING N N 62 
IN0 C10 C32  SING N N 63 
IN0 C10 C25  SING N N 64 
IN0 C10 C24  SING N N 65 
IN0 C32 H321 SING N N 66 
IN0 C32 H322 SING N N 67 
IN0 C32 H323 SING N N 68 
IN0 C25 H251 SING N N 69 
IN0 C25 H252 SING N N 70 
IN0 C25 H253 SING N N 71 
IN0 C24 H241 SING N N 72 
IN0 C24 H242 SING N N 73 
IN0 C24 H243 SING N N 74 
# 
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 
IN0 SMILES           ACDLabs              10.04 O=C(O)CC(C(=O)O)NC(=O)CC1OC(c2cc(Cl)ccc2N(C1=O)CC(C)(C)C)c4c3ccccc3ccc4 
IN0 InChI            InChI                1.02b 
InChI=1/C30H31ClN2O7/c1-30(2,3)16-33-23-12-11-18(31)13-21(23)27(20-10-6-8-17-7-4-5-9-19(17)20)40-24(28(33)37)15-25(34)32-22(29(38)39)14-26(35)36/h4-13,22,24,27H,14-16H2,1-3H3,(H,32,34)(H,35,36)(H,38,39)/t22-,24+,27+/m0/s1/f/h32,35,38H 
IN0 InChIKey         InChI                1.02b GXDQAFKUUPODFF-CLUPEBMQDY 
IN0 SMILES_CANONICAL CACTVS               3.341 CC(C)(C)CN1C(=O)[C@@H](CC(=O)N[C@@H](CC(O)=O)C(O)=O)O[C@H](c2cccc3ccccc23)c4cc(Cl)ccc14 
IN0 SMILES           CACTVS               3.341 CC(C)(C)CN1C(=O)[CH](CC(=O)N[CH](CC(O)=O)C(O)=O)O[CH](c2cccc3ccccc23)c4cc(Cl)ccc14 
IN0 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)(C)CN1c2ccc(cc2[C@H](O[C@@H](C1=O)CC(=O)N[C@@H](CC(=O)O)C(=O)O)c3cccc4c3cccc4)Cl 
IN0 SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)(C)CN1c2ccc(cc2C(OC(C1=O)CC(=O)NC(CC(=O)O)C(=O)O)c3cccc4c3cccc4)Cl 
# 
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 
IN0 "SYSTEMATIC NAME" ACDLabs              10.04 "N-{[(3R,5R)-7-chloro-1-(2,2-dimethylpropyl)-5-naphthalen-1-yl-2-oxo-1,2,3,5-tetrahydro-4,1-benzoxazepin-3-yl]acetyl}-L-aspartic acid" 
IN0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-[2-[(3R,5R)-7-chloro-1-(2,2-dimethylpropyl)-5-naphthalen-1-yl-2-oxo-5H-4,1-benzoxazepin-3-yl]ethanoylamino]butanedioic acid"   
# 
