data_OHH # _chem_comp.id OHH _chem_comp.name "2-[3-({METHYL[1-(2-NAPHTHOYL)PIPERIDIN-4-YL]AMINO}CARBONYL)-2-NAPHTHYL]-1-(1-NAPHTHYL)-2-OXOETHYLPHOSPHONIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C40 H35 N2 O6 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2004-05-06 _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 670.689 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OHH _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 1T31 _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 OHH O6 O6 O 0 1 N N N -1.764 31.335 23.932 -2.836 1.853 5.078 O6 OHH 1 OHH P1 P1 P 0 1 N N N -3.313 41.169 21.441 -0.007 1.932 -3.620 P1 OHH 2 OHH O1 O1 O 0 1 N N N -2.086 41.946 21.195 -1.072 2.960 -4.254 O1 OHH 3 OHH O3 O3 O 0 1 N N N -4.289 41.087 20.273 1.362 2.346 -3.995 O3 OHH 4 OHH O2 O2 O 0 1 N N N -4.350 41.723 22.423 -0.149 1.935 -2.016 O2 OHH 5 OHH C9 C9 C 0 1 N N R -2.932 39.521 21.855 -0.331 0.254 -4.255 C9 OHH 6 OHH O4 O4 O 0 1 N N N -2.956 39.116 24.272 -0.412 -1.696 -2.929 O4 OHH 7 OHH C10 C10 C 0 1 N N N -2.352 39.374 23.275 0.259 -0.761 -3.311 C10 OHH 8 OHH C17 C17 C 0 1 Y N N 2.364 40.176 21.008 5.035 -0.096 -4.256 C17 OHH 9 OHH C16 C16 C 0 1 Y N N 3.820 40.185 21.124 6.317 0.031 -3.814 C16 OHH 10 OHH C15 C15 C 0 1 Y N N 4.496 39.812 22.401 6.614 -0.026 -2.454 C15 OHH 11 OHH C14 C14 C 0 1 Y N N 3.735 39.429 23.577 5.631 -0.212 -1.530 C14 OHH 12 OHH C4B C4B C 0 1 Y N N 2.256 39.404 23.515 4.295 -0.349 -1.948 C4B OHH 13 OHH C8B C8B C 0 1 Y N N 1.537 39.792 22.173 3.993 -0.290 -3.332 C8B OHH 14 OHH C18 C18 C 0 1 Y N N 0.090 39.769 22.124 2.666 -0.424 -3.774 C18 OHH 15 OHH C11 C11 C 0 1 Y N N -0.750 39.400 23.290 1.649 -0.620 -2.855 C11 OHH 16 OHH C12 C12 C 0 1 Y N N 0.022 39.020 24.609 1.963 -0.675 -1.426 C12 OHH 17 OHH C13 C13 C 0 1 Y N N 1.449 39.036 24.664 3.270 -0.542 -1.005 C13 OHH 18 OHH O5 O5 O 0 1 N N N -0.776 39.455 26.787 0.130 -1.826 -0.547 O5 OHH 19 OHH C19 C19 C 0 1 N N N -0.696 38.602 25.918 0.883 -0.878 -0.438 C19 OHH 20 OHH C1 C1 C 0 1 Y N N -6.419 36.612 21.579 -4.581 -0.350 -4.525 C1 OHH 21 OHH C2 C2 C 0 1 Y N N -6.557 37.801 22.372 -4.025 0.285 -3.459 C2 OHH 22 OHH C3 C3 C 0 1 Y N N -5.453 38.728 22.462 -2.647 0.478 -3.377 C3 OHH 23 OHH C4 C4 C 0 1 Y N N -4.146 38.561 21.790 -1.818 0.035 -4.362 C4 OHH 24 OHH C4A C4A C 0 1 Y N N -3.960 37.309 20.943 -2.357 -0.620 -5.481 C4A OHH 25 OHH C8A C8A C 0 1 Y N N -5.174 36.310 20.853 -3.757 -0.821 -5.562 C8A OHH 26 OHH C8 C8 C 0 1 Y N N -5.055 35.074 20.038 -4.295 -1.483 -6.678 C8 OHH 27 OHH C7 C7 C 0 1 Y N N -3.845 34.760 19.326 -3.466 -1.926 -7.663 C7 OHH 28 OHH C6 C6 C 0 1 Y N N -2.672 35.670 19.385 -2.088 -1.733 -7.581 C6 OHH 29 OHH C5 C5 C 0 1 Y N N -2.735 36.905 20.170 -1.532 -1.097 -6.514 C5 OHH 30 OHH N1 N1 N 0 1 N N N -1.221 37.242 26.007 0.734 -0.013 0.584 N1 OHH 31 OHH C20 C20 C 0 1 N N N -1.919 36.900 27.300 1.557 1.196 0.646 C20 OHH 32 OHH C24 C24 C 0 1 N N N -0.307 33.818 24.273 -2.321 0.553 2.753 C24 OHH 33 OHH N2 N2 N 0 1 N N N -1.675 33.669 23.610 -1.634 0.308 4.029 N2 OHH 34 OHH C23 C23 C 0 1 N N N -2.230 34.957 23.119 -0.570 -0.703 4.075 C23 OHH 35 OHH C22 C22 C 0 1 N N N -2.479 35.960 24.250 0.458 -0.387 2.985 C22 OHH 36 OHH C21 C21 C 0 1 N N N -1.110 36.231 24.927 -0.251 -0.283 1.634 C21 OHH 37 OHH C25 C25 C 0 1 N N N -0.405 34.871 25.430 -1.273 0.855 1.678 C25 OHH 38 OHH C26 C26 C 0 1 N N N -2.291 32.356 23.511 -1.974 0.998 5.135 C26 OHH 39 OHH C29 C29 C 0 1 Y N N -5.145 31.317 20.901 -0.210 1.548 8.394 C29 OHH 40 OHH C28 C28 C 0 1 Y N N -3.867 31.449 21.561 -0.834 1.781 7.212 C28 OHH 41 OHH C27 C27 C 0 1 Y N N -3.694 32.236 22.838 -1.298 0.716 6.419 C27 OHH 42 OHH C34 C34 C 0 1 Y N N -4.905 32.885 23.409 -1.130 -0.593 6.834 C34 OHH 43 OHH C8C C8C C 0 1 Y N N -6.219 32.790 22.790 -0.482 -0.854 8.051 C8C OHH 44 OHH C4C C4C C 0 1 Y N N -6.357 31.962 21.462 -0.019 0.228 8.841 C4C OHH 45 OHH C30 C30 C 0 1 Y N N -7.703 31.869 20.828 0.623 -0.038 10.061 C30 OHH 46 OHH C31 C31 C 0 1 Y N N -8.858 32.536 21.437 0.793 -1.326 10.468 C31 OHH 47 OHH C32 C32 C 0 1 Y N N -8.727 33.319 22.698 0.338 -2.390 9.691 C32 OHH 48 OHH C33 C33 C 0 1 Y N N -7.432 33.443 23.361 -0.288 -2.171 8.503 C33 OHH 49 OHH HO1 HO1 H 0 1 N N N -1.478 41.997 21.923 -0.817 3.844 -3.956 HO1 OHH 50 OHH HO2 HO2 H 0 1 N N N -5.141 41.222 22.582 -1.054 1.661 -1.814 HO2 OHH 51 OHH H9 H9 H 0 1 N N N -2.178 39.243 21.082 0.123 0.144 -5.239 H9 OHH 52 OHH H17 H17 H 0 1 N N N 1.894 40.456 20.050 4.820 -0.049 -5.314 H17 OHH 53 OHH H16 H16 H 0 1 N N N 4.413 40.476 20.241 7.114 0.180 -4.527 H16 OHH 54 OHH H15 H15 H 0 1 N N N 5.596 39.820 22.478 7.638 0.078 -2.128 H15 OHH 55 OHH H14 H14 H 0 1 N N N 4.272 39.161 24.503 5.877 -0.255 -0.480 H14 OHH 56 OHH H18 H18 H 0 1 N N N -0.388 40.041 21.168 2.440 -0.378 -4.829 H18 OHH 57 OHH H13 H13 H 0 1 N N N 1.938 38.759 25.613 3.506 -0.585 0.047 H13 OHH 58 OHH H1 H1 H 0 1 N N N -7.279 35.923 21.527 -5.651 -0.493 -4.575 H1 OHH 59 OHH H2 H2 H 0 1 N N N -7.501 38.000 22.906 -4.660 0.646 -2.663 H2 OHH 60 OHH H3 H3 H 0 1 N N N -5.619 39.623 23.085 -2.231 0.986 -2.520 H3 OHH 61 OHH H8 H8 H 0 1 N N N -5.895 34.364 19.959 -5.361 -1.640 -6.755 H8 OHH 62 OHH H7 H7 H 0 1 N N N -3.817 33.827 18.738 -3.882 -2.434 -8.520 H7 OHH 63 OHH H6 H6 H 0 1 N N N -1.744 35.426 18.840 -1.453 -2.094 -8.376 H6 OHH 64 OHH H5 H5 H 0 1 N N N -1.838 37.547 20.179 -0.462 -0.955 -6.464 H5 OHH 65 OHH H201 1H20 H 0 0 N N N -2.731 37.637 27.502 2.132 1.292 -0.275 H201 OHH 66 OHH H202 2H20 H 0 0 N N N -2.320 35.862 27.368 0.913 2.068 0.765 H202 OHH 67 OHH H203 3H20 H 0 0 N N N -1.245 37.107 28.164 2.239 1.129 1.494 H203 OHH 68 OHH H241 1H24 H 0 0 N N N 0.494 34.070 23.539 -2.891 -0.331 2.470 H241 OHH 69 OHH H242 2H24 H 0 0 N N N 0.102 32.842 24.623 -2.993 1.405 2.858 H242 OHH 70 OHH H231 1H23 H 0 0 N N N -3.155 34.792 22.519 -0.997 -1.691 3.899 H231 OHH 71 OHH H232 2H23 H 0 0 N N N -1.579 35.398 22.328 -0.087 -0.681 5.052 H232 OHH 72 OHH H221 1H22 H 0 0 N N N -3.263 35.625 24.968 1.202 -1.183 2.945 H221 OHH 73 OHH H222 2H22 H 0 0 N N N -2.989 36.890 23.906 0.949 0.558 3.212 H222 OHH 74 OHH H21 H21 H 0 1 N N N -0.439 36.665 24.149 -0.763 -1.221 1.419 H21 OHH 75 OHH H251 1H25 H 0 0 N N N 0.593 35.072 25.886 -0.765 1.790 1.918 H251 OHH 76 OHH H252 2H25 H 0 0 N N N -0.921 34.449 26.324 -1.761 0.944 0.708 H252 OHH 77 OHH H29 H29 H 0 1 N N N -5.195 30.725 19.971 0.140 2.376 8.992 H29 OHH 78 OHH H28 H28 H 0 1 N N N -3.012 30.942 21.083 -0.976 2.798 6.875 H28 OHH 79 OHH H34 H34 H 0 1 N N N -4.824 33.468 24.342 -1.492 -1.408 6.224 H34 OHH 80 OHH H30 H30 H 0 1 N N N -7.846 31.299 19.895 0.981 0.775 10.674 H30 OHH 81 OHH H31 H31 H 0 1 N N N -9.839 32.447 20.940 1.287 -1.527 11.407 H31 OHH 82 OHH H32 H32 H 0 1 N N N -9.603 33.815 23.148 0.487 -3.402 10.036 H32 OHH 83 OHH H33 H33 H 0 1 N N N -7.370 34.030 24.293 -0.636 -3.005 7.911 H33 OHH 84 # 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 OHH O6 C26 DOUB N N 1 OHH P1 O1 SING N N 2 OHH P1 O3 DOUB N N 3 OHH P1 O2 SING N N 4 OHH P1 C9 SING N N 5 OHH O1 HO1 SING N N 6 OHH O2 HO2 SING N N 7 OHH C9 C10 SING N N 8 OHH C9 C4 SING N N 9 OHH C9 H9 SING N N 10 OHH O4 C10 DOUB N N 11 OHH C10 C11 SING N N 12 OHH C17 C16 DOUB Y N 13 OHH C17 C8B SING Y N 14 OHH C17 H17 SING N N 15 OHH C16 C15 SING Y N 16 OHH C16 H16 SING N N 17 OHH C15 C14 DOUB Y N 18 OHH C15 H15 SING N N 19 OHH C14 C4B SING Y N 20 OHH C14 H14 SING N N 21 OHH C4B C8B DOUB Y N 22 OHH C4B C13 SING Y N 23 OHH C8B C18 SING Y N 24 OHH C18 C11 DOUB Y N 25 OHH C18 H18 SING N N 26 OHH C11 C12 SING Y N 27 OHH C12 C13 DOUB Y N 28 OHH C12 C19 SING N N 29 OHH C13 H13 SING N N 30 OHH O5 C19 DOUB N N 31 OHH C19 N1 SING N N 32 OHH C1 C2 DOUB Y N 33 OHH C1 C8A SING Y N 34 OHH C1 H1 SING N N 35 OHH C2 C3 SING Y N 36 OHH C2 H2 SING N N 37 OHH C3 C4 DOUB Y N 38 OHH C3 H3 SING N N 39 OHH C4 C4A SING Y N 40 OHH C4A C8A DOUB Y N 41 OHH C4A C5 SING Y N 42 OHH C8A C8 SING Y N 43 OHH C8 C7 DOUB Y N 44 OHH C8 H8 SING N N 45 OHH C7 C6 SING Y N 46 OHH C7 H7 SING N N 47 OHH C6 C5 DOUB Y N 48 OHH C6 H6 SING N N 49 OHH C5 H5 SING N N 50 OHH N1 C20 SING N N 51 OHH N1 C21 SING N N 52 OHH C20 H201 SING N N 53 OHH C20 H202 SING N N 54 OHH C20 H203 SING N N 55 OHH C24 N2 SING N N 56 OHH C24 C25 SING N N 57 OHH C24 H241 SING N N 58 OHH C24 H242 SING N N 59 OHH N2 C23 SING N N 60 OHH N2 C26 SING N N 61 OHH C23 C22 SING N N 62 OHH C23 H231 SING N N 63 OHH C23 H232 SING N N 64 OHH C22 C21 SING N N 65 OHH C22 H221 SING N N 66 OHH C22 H222 SING N N 67 OHH C21 C25 SING N N 68 OHH C21 H21 SING N N 69 OHH C25 H251 SING N N 70 OHH C25 H252 SING N N 71 OHH C26 C27 SING N N 72 OHH C29 C28 DOUB Y N 73 OHH C29 C4C SING Y N 74 OHH C29 H29 SING N N 75 OHH C28 C27 SING Y N 76 OHH C28 H28 SING N N 77 OHH C27 C34 DOUB Y N 78 OHH C34 C8C SING Y N 79 OHH C34 H34 SING N N 80 OHH C8C C4C DOUB Y N 81 OHH C8C C33 SING Y N 82 OHH C4C C30 SING Y N 83 OHH C30 C31 DOUB Y N 84 OHH C30 H30 SING N N 85 OHH C31 C32 SING Y N 86 OHH C31 H31 SING N N 87 OHH C32 C33 DOUB Y N 88 OHH C32 H32 SING N N 89 OHH C33 H33 SING N N 90 # 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 OHH SMILES ACDLabs 10.04 "O=C(c2cc1ccccc1cc2)N7CCC(N(C(=O)c6cc3ccccc3cc6C(=O)C(c5c4ccccc4ccc5)P(=O)(O)O)C)CC7" OHH SMILES_CANONICAL CACTVS 3.341 "CN(C1CCN(CC1)C(=O)c2ccc3ccccc3c2)C(=O)c4cc5ccccc5cc4C(=O)[C@@H](c6cccc7ccccc67)[P](O)(O)=O" OHH SMILES CACTVS 3.341 "CN(C1CCN(CC1)C(=O)c2ccc3ccccc3c2)C(=O)c4cc5ccccc5cc4C(=O)[CH](c6cccc7ccccc67)[P](O)(O)=O" OHH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CN(C1CCN(CC1)C(=O)c2ccc3ccccc3c2)C(=O)c4cc5ccccc5cc4C(=O)[C@@H](c6cccc7c6cccc7)P(=O)(O)O" OHH SMILES "OpenEye OEToolkits" 1.5.0 "CN(C1CCN(CC1)C(=O)c2ccc3ccccc3c2)C(=O)c4cc5ccccc5cc4C(=O)C(c6cccc7c6cccc7)P(=O)(O)O" OHH InChI InChI 1.03 "InChI=1S/C40H35N2O6P/c1-41(32-19-21-42(22-20-32)39(44)31-18-17-26-9-2-3-11-28(26)23-31)40(45)36-25-30-13-5-4-12-29(30)24-35(36)37(43)38(49(46,47)48)34-16-8-14-27-10-6-7-15-33(27)34/h2-18,23-25,32,38H,19-22H2,1H3,(H2,46,47,48)/t38-/m1/s1" OHH InChIKey InChI 1.03 XUJQPDQURBZEGJ-KXQOOQHDSA-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 OHH "SYSTEMATIC NAME" ACDLabs 10.04 "[(1R)-2-(3-{methyl[1-(naphthalen-2-ylcarbonyl)piperidin-4-yl]carbamoyl}naphthalen-2-yl)-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid" OHH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(1R)-2-[3-[methyl-(1-naphthalen-2-ylcarbonylpiperidin-4-yl)carbamoyl]naphthalen-2-yl]-1-naphthalen-1-yl-2-oxo-ethyl]phosphonic 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 OHH "Create component" 2004-05-06 RCSB OHH "Modify descriptor" 2011-06-04 RCSB #