data_V7H # _chem_comp.id V7H _chem_comp.name "(2S)-2-(3-hydroxy-3-oxopropyl)-6-[[[2-[(phenylmethyl)carbamoyl]phenyl]methylamino]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H28 N2 O7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-11-14 _chem_comp.pdbx_modified_date 2014-09-05 _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 504.531 _chem_comp.one_letter_code ? _chem_comp.three_letter_code V7H _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 4CF8 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 V7H C35 C35 C 0 1 Y N N 5.255 6.706 12.598 7.345 -4.839 0.640 C35 V7H 1 V7H C25 C25 C 0 1 Y N N 10.907 5.029 18.953 4.983 2.798 2.310 C25 V7H 2 V7H C34 C34 C 0 1 Y N N 4.691 6.922 13.834 6.040 -4.785 1.094 C34 V7H 3 V7H C36 C36 C 0 1 Y N N 6.145 5.672 12.418 7.781 -3.940 -0.315 C36 V7H 4 V7H C24 C24 C 0 1 Y N N 11.977 5.515 18.237 4.197 3.894 1.997 C24 V7H 5 V7H C26 C26 C 0 1 Y N N 9.812 4.516 18.294 4.915 1.656 1.540 C26 V7H 6 V7H C33 C33 C 0 1 Y N N 5.023 6.104 14.886 5.173 -3.832 0.594 C33 V7H 7 V7H C37 C37 C 0 1 Y N N 6.477 4.854 13.472 6.913 -2.987 -0.815 C37 V7H 8 V7H C23 C23 C 0 1 Y N N 11.954 5.489 16.859 3.341 3.851 0.912 C23 V7H 9 V7H C2 C2 C 0 1 Y N N 9.164 7.973 11.849 -1.231 -0.185 -1.735 C2 V7H 10 V7H C3 C3 C 0 1 Y N N 9.299 8.915 10.852 -2.369 -0.877 -1.353 C3 V7H 11 V7H C27 C27 C 0 1 Y N N 9.803 4.501 16.917 4.053 1.606 0.444 C27 V7H 12 V7H C6 C6 C 0 1 Y N N 10.547 9.280 13.302 -2.065 1.790 -0.649 C6 V7H 13 V7H C32 C32 C 0 1 Y N N 5.913 5.074 14.707 5.609 -2.933 -0.360 C32 V7H 14 V7H C22 C22 C 0 1 Y N N 10.865 4.982 16.183 3.264 2.714 0.134 C22 V7H 15 V7H C1 C1 C 0 1 Y N N 9.776 8.153 13.071 -1.073 1.139 -1.389 C1 V7H 16 V7H C4 C4 C 0 1 Y N N 10.063 10.036 11.076 -3.360 -0.246 -0.618 C4 V7H 17 V7H C5 C5 C 0 1 Y N N 10.680 10.223 12.297 -3.216 1.090 -0.263 C5 V7H 18 V7H C28 C28 C 0 1 N N N 8.633 3.951 16.231 3.976 0.384 -0.386 C28 V7H 19 V7H C7 C7 C 0 1 N N N 11.206 9.488 14.615 -1.900 3.207 -0.276 C7 V7H 20 V7H C16 C16 C 0 1 N N N 12.454 12.004 7.408 -8.166 -3.004 0.559 C16 V7H 21 V7H C11 C11 C 0 1 N N N 11.214 12.357 11.590 -5.127 0.904 1.136 C11 V7H 22 V7H C12 C12 C 0 1 N N S 11.275 11.788 10.203 -5.604 -0.185 0.166 C12 V7H 23 V7H C31 C31 C 0 1 N N N 6.251 4.202 15.858 4.663 -1.895 -0.906 C31 V7H 24 V7H C21 C21 C 0 1 N N N 10.873 4.974 14.690 2.329 2.670 -1.048 C21 V7H 25 V7H C19 C19 C 0 1 N N N 9.607 7.086 14.101 0.168 1.884 -1.806 C19 V7H 26 V7H C15 C15 C 0 1 N N N 11.059 12.461 7.795 -7.176 -2.105 -0.134 C15 V7H 27 V7H C14 C14 C 0 1 N N N 11.172 12.939 9.229 -6.610 -1.099 0.870 C14 V7H 28 V7H N30 N30 N 0 1 N N N 7.469 4.623 16.495 4.740 -0.684 -0.084 N30 V7H 29 V7H N20 N20 N 0 1 N N N 10.895 6.335 14.101 1.105 1.948 -0.676 N20 V7H 30 V7H O9 O9 O 0 1 N N N 11.090 10.636 15.131 -1.297 3.532 0.885 O9 V7H 31 V7H O18 O18 O 0 1 N N N 12.470 10.973 6.680 -8.395 -2.856 1.736 O18 V7H 32 V7H O29 O29 O 0 1 N N N 8.760 2.978 15.500 3.224 0.344 -1.340 O29 V7H 33 V7H O8 O8 O 0 1 N N N 11.802 8.510 15.146 -2.308 4.081 -1.015 O8 V7H 34 V7H O17 O17 O 0 1 N N N 13.423 12.694 7.834 -8.793 -3.970 -0.130 O17 V7H 35 V7H O10 O10 O 0 1 N N N 11.460 11.341 12.549 -4.178 1.729 0.451 O10 V7H 36 V7H O13 O13 O 0 1 N N N 10.156 10.938 10.028 -4.466 -0.949 -0.248 O13 V7H 37 V7H H35 H35 H 0 1 N N N 4.999 7.348 11.768 8.024 -5.581 1.033 H35 V7H 38 V7H H34 H34 H 0 1 N N N 3.990 7.731 13.976 5.699 -5.488 1.840 H34 V7H 39 V7H H36 H36 H 0 1 N N N 6.584 5.503 11.446 8.800 -3.981 -0.670 H36 V7H 40 V7H H25 H25 H 0 1 N N N 10.926 5.050 20.033 5.653 2.839 3.156 H25 V7H 41 V7H H24 H24 H 0 1 N N N 12.835 5.917 18.755 4.254 4.786 2.603 H24 V7H 42 V7H H26 H26 H 0 1 N N N 8.971 4.130 18.850 5.529 0.801 1.785 H26 V7H 43 V7H H33 H33 H 0 1 N N N 4.582 6.272 15.858 4.153 -3.791 0.949 H33 V7H 44 V7H H37 H37 H 0 1 N N N 7.177 4.043 13.331 7.255 -2.284 -1.561 H37 V7H 45 V7H H23 H23 H 0 1 N N N 12.798 5.870 16.303 2.730 4.710 0.673 H23 V7H 46 V7H H2 H2 H 0 1 N N N 8.574 7.086 11.671 -0.463 -0.687 -2.304 H2 V7H 47 V7H H3 H3 H 0 1 N N N 8.808 8.774 9.901 -2.484 -1.914 -1.631 H3 V7H 48 V7H H311 H311 H 0 0 N N N 5.431 4.243 16.591 4.940 -1.655 -1.932 H311 V7H 49 V7H H312 H312 H 0 0 N N N 6.373 3.169 15.501 3.645 -2.284 -0.886 H312 V7H 50 V7H H211 H211 H 0 0 N N N 11.766 4.430 14.348 2.075 3.686 -1.349 H211 V7H 51 V7H H212 H212 H 0 0 N N N 9.969 4.455 14.338 2.816 2.156 -1.877 H212 V7H 52 V7H H191 H191 H 0 0 N N N 9.420 7.530 15.090 0.640 1.366 -2.641 H191 V7H 53 V7H H192 H192 H 0 0 N N N 8.773 6.421 13.834 -0.101 2.895 -2.113 H192 V7H 54 V7H H30 H30 H 0 1 N N N 7.467 5.399 17.125 5.340 -0.652 0.678 H30 V7H 55 V7H H9 H9 H 0 1 N N N 11.520 10.648 15.978 -1.212 4.474 1.086 H9 V7H 56 V7H H151 H151 H 0 0 N N N 10.728 13.282 7.141 -6.364 -2.705 -0.544 H151 V7H 57 V7H H152 H152 H 0 0 N N N 10.347 11.625 7.723 -7.675 -1.570 -0.942 H152 V7H 58 V7H H17 H17 H 0 1 N N N 14.239 12.322 7.521 -9.419 -4.522 0.358 H17 V7H 59 V7H H111 H111 H 0 0 N N N 11.974 13.145 11.693 -5.975 1.508 1.457 H111 V7H 60 V7H H112 H112 H 0 0 N N N 10.216 12.786 11.763 -4.654 0.442 2.003 H112 V7H 61 V7H H12 H12 H 0 1 N N N 12.221 11.248 10.053 -6.073 0.276 -0.703 H12 V7H 62 V7H H141 H141 H 0 0 N N N 10.281 13.535 9.476 -6.110 -1.634 1.678 H141 V7H 63 V7H H142 H142 H 0 0 N N N 12.070 13.566 9.324 -7.422 -0.498 1.280 H142 V7H 64 V7H H20 H20 H 0 1 N N N 11.561 6.876 14.614 1.320 1.024 -0.332 H20 V7H 65 # 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 V7H C35 C34 SING Y N 1 V7H C35 C36 DOUB Y N 2 V7H C25 C24 SING Y N 3 V7H C25 C26 DOUB Y N 4 V7H C34 C33 DOUB Y N 5 V7H C36 C37 SING Y N 6 V7H C24 C23 DOUB Y N 7 V7H C26 C27 SING Y N 8 V7H C33 C32 SING Y N 9 V7H C37 C32 DOUB Y N 10 V7H C23 C22 SING Y N 11 V7H C2 C3 SING Y N 12 V7H C2 C1 DOUB Y N 13 V7H C3 C4 DOUB Y N 14 V7H C27 C22 DOUB Y N 15 V7H C27 C28 SING N N 16 V7H C6 C1 SING Y N 17 V7H C6 C5 DOUB Y N 18 V7H C6 C7 SING N N 19 V7H C32 C31 SING N N 20 V7H C22 C21 SING N N 21 V7H C1 C19 SING N N 22 V7H C4 C5 SING Y N 23 V7H C4 O13 SING N N 24 V7H C5 O10 SING N N 25 V7H C28 N30 SING N N 26 V7H C28 O29 DOUB N N 27 V7H C7 O9 SING N N 28 V7H C7 O8 DOUB N N 29 V7H C16 C15 SING N N 30 V7H C16 O18 DOUB N N 31 V7H C16 O17 SING N N 32 V7H C11 C12 SING N N 33 V7H C11 O10 SING N N 34 V7H C12 C14 SING N N 35 V7H C12 O13 SING N N 36 V7H C31 N30 SING N N 37 V7H C21 N20 SING N N 38 V7H C19 N20 SING N N 39 V7H C15 C14 SING N N 40 V7H C35 H35 SING N N 41 V7H C34 H34 SING N N 42 V7H C36 H36 SING N N 43 V7H C25 H25 SING N N 44 V7H C24 H24 SING N N 45 V7H C26 H26 SING N N 46 V7H C33 H33 SING N N 47 V7H C37 H37 SING N N 48 V7H C23 H23 SING N N 49 V7H C2 H2 SING N N 50 V7H C3 H3 SING N N 51 V7H C31 H311 SING N N 52 V7H C31 H312 SING N N 53 V7H C21 H211 SING N N 54 V7H C21 H212 SING N N 55 V7H C19 H191 SING N N 56 V7H C19 H192 SING N N 57 V7H N30 H30 SING N N 58 V7H O9 H9 SING N N 59 V7H C15 H151 SING N N 60 V7H C15 H152 SING N N 61 V7H O17 H17 SING N N 62 V7H C11 H111 SING N N 63 V7H C11 H112 SING N N 64 V7H C12 H12 SING N N 65 V7H C14 H141 SING N N 66 V7H C14 H142 SING N N 67 V7H N20 H20 SING N N 68 # 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 V7H SMILES ACDLabs 12.01 "O=C(O)c2c(ccc1OC(COc12)CCC(=O)O)CNCc4ccccc4C(=O)NCc3ccccc3" V7H InChI InChI 1.03 "InChI=1S/C28H28N2O7/c31-24(32)13-11-21-17-36-26-23(37-21)12-10-20(25(26)28(34)35)16-29-15-19-8-4-5-9-22(19)27(33)30-14-18-6-2-1-3-7-18/h1-10,12,21,29H,11,13-17H2,(H,30,33)(H,31,32)(H,34,35)/t21-/m0/s1" V7H InChIKey InChI 1.03 XIYPVINZCFCPIP-NRFANRHFSA-N V7H SMILES_CANONICAL CACTVS 3.385 "OC(=O)CC[C@H]1COc2c(O1)ccc(CNCc3ccccc3C(=O)NCc4ccccc4)c2C(O)=O" V7H SMILES CACTVS 3.385 "OC(=O)CC[CH]1COc2c(O1)ccc(CNCc3ccccc3C(=O)NCc4ccccc4)c2C(O)=O" V7H SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)CNC(=O)c2ccccc2CNCc3ccc4c(c3C(=O)O)OC[C@@H](O4)CCC(=O)O" V7H SMILES "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)CNC(=O)c2ccccc2CNCc3ccc4c(c3C(=O)O)OCC(O4)CCC(=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 V7H "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-6-({[2-(benzylcarbamoyl)benzyl]amino}methyl)-2-(2-carboxyethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid" V7H "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(2S)-2-(3-hydroxy-3-oxopropyl)-6-[[[2-[(phenylmethyl)carbamoyl]phenyl]methylamino]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic 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 V7H "Create component" 2013-11-14 EBI V7H "Other modification" 2013-11-14 EBI V7H "Initial release" 2013-12-11 RCSB V7H "Modify descriptor" 2014-09-05 RCSB #