data_H4P # _chem_comp.id H4P _chem_comp.name "1-DEOXY-6-O-PHOSPHONO-1-[(PHOSPHONOMETHYL)AMINO]-L-THREO-HEXITOL" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H19 N O11 P2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2003-05-19 _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 355.173 _chem_comp.one_letter_code ? _chem_comp.three_letter_code H4P _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 1PCW _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 H4P OA4 OA4 O 0 1 N N N 35.033 55.946 16.159 1.596 -0.678 -1.863 OA4 H4P 1 H4P CA4 CA4 C 0 1 N N R 35.792 55.073 17.038 0.190 -0.604 -2.112 CA4 H4P 2 H4P CA5 CA5 C 0 1 N N N 37.038 54.508 16.207 -0.053 0.113 -3.441 CA5 H4P 3 H4P OP4 OP4 O 0 1 N N N 38.316 55.124 16.502 0.580 -0.609 -4.498 OP4 H4P 4 H4P PA PA P 0 1 N N N 39.382 55.863 15.640 0.283 0.198 -5.858 PA H4P 5 H4P OP1 OP1 O 0 1 N N N 40.748 55.533 16.285 0.838 1.566 -5.751 OP1 H4P 6 H4P OP2 OP2 O 0 1 N N N 39.388 55.477 14.142 0.973 -0.564 -7.097 OP2 H4P 7 H4P OP3 OP3 O 0 1 N N N 39.049 57.368 15.778 -1.306 0.281 -6.097 OP3 H4P 8 H4P CA3 CA3 C 0 1 N N R 34.731 54.069 17.698 -0.488 0.169 -0.981 CA3 H4P 9 H4P OA3 OA3 O 0 1 N N N 34.001 53.311 16.695 -1.893 0.243 -1.231 OA3 H4P 10 H4P CA2 CA2 C 0 1 N N R 35.346 53.044 18.770 -0.243 -0.549 0.346 CA2 H4P 11 H4P OA2 OA2 O 0 1 N N N 35.738 51.720 18.308 -0.785 -1.869 0.281 OA2 H4P 12 H4P CA1 CA1 C 0 1 N N R 34.298 52.928 19.977 -0.923 0.225 1.478 CA1 H4P 13 H4P OA1 OA1 O 0 1 N N N 34.354 53.989 20.963 -0.381 1.545 1.544 OA1 H4P 14 H4P C3 C3 C 0 1 N N N 34.235 51.618 20.892 -0.678 -0.493 2.806 C3 H4P 15 H4P N N N 0 1 N N N 32.943 51.227 21.187 -1.330 0.249 3.892 N H4P 16 H4P C4 C4 C 0 1 N N N 32.123 50.531 20.324 -1.058 -0.489 5.132 C4 H4P 17 H4P P P P 0 1 N N N 32.171 49.563 19.209 0.488 0.123 5.878 P H4P 18 H4P O1P O1P O 0 1 N N N 32.887 48.347 19.815 0.351 1.565 6.183 O1P H4P 19 H4P O2P O2P O 0 1 N N N 32.971 50.253 18.076 0.786 -0.686 7.237 O2P H4P 20 H4P O3P O3P O 0 1 N N N 30.660 49.422 18.870 1.704 -0.093 4.846 O3P H4P 21 H4P HA4 HA4 H 0 1 N N N 34.293 56.281 16.652 1.921 0.231 -1.826 HA4 H4P 22 H4P H1 H1 H 0 1 N N N 36.293 55.540 17.917 -0.222 -1.612 -2.163 H1 H4P 23 H4P HA51 1HA5 H 0 0 N N N 37.109 53.402 16.331 0.359 1.121 -3.391 HA51 H4P 24 H4P HA52 2HA5 H 0 0 N N N 36.827 54.570 15.113 -1.125 0.169 -3.632 HA52 H4P 25 H4P HP2 HP2 H 0 1 N N N 40.038 55.927 13.616 0.772 -0.049 -7.890 HP2 H4P 26 H4P HP3 HP3 H 0 1 N N N 39.699 57.818 15.252 -1.627 -0.628 -6.161 HP3 H4P 27 H4P HA3 HA3 H 0 1 N N N 34.040 54.747 18.250 -0.075 1.176 -0.931 HA3 H4P 28 H4P H2 H2 H 0 1 N N N 33.372 52.716 17.086 -2.218 -0.666 -1.268 H2 H4P 29 H4P HA2 HA2 H 0 1 N N N 36.327 53.482 19.066 0.828 -0.605 0.537 HA2 H4P 30 H4P H3 H3 H 0 1 N N N 36.101 51.113 18.942 -1.732 -1.775 0.111 H3 H4P 31 H4P HA1 HA1 H 0 1 N N N 33.412 52.948 19.299 -1.994 0.281 1.287 HA1 H4P 32 H4P H4 H4 H 0 1 N N N 33.732 53.920 21.678 0.566 1.451 1.713 H4 H4P 33 H4P H31 1H3 H 0 1 N N N 34.808 50.781 20.428 -1.091 -1.500 2.756 H31 H4P 34 H4P H32 2H3 H 0 1 N N N 34.832 51.754 21.823 0.393 -0.549 2.997 H32 H4P 35 H4P HN HN H 0 1 N N N 32.435 52.066 21.466 -0.848 1.133 3.969 HN H4P 36 H4P H41 1H4 H 0 1 N N N 31.443 50.009 21.038 -1.881 -0.341 5.831 H41 H4P 37 H4P H42 2H4 H 0 1 N N N 31.527 51.358 19.871 -0.957 -1.550 4.908 H42 H4P 38 H4P H2P H2P H 0 1 N N N 33.001 49.630 17.359 1.610 -0.332 7.598 H2P H4P 39 H4P H3P H3P H 0 1 N N N 30.690 48.799 18.153 1.759 -1.043 4.674 H3P H4P 40 # 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 H4P OA4 CA4 SING N N 1 H4P OA4 HA4 SING N N 2 H4P CA4 CA5 SING N N 3 H4P CA4 CA3 SING N N 4 H4P CA4 H1 SING N N 5 H4P CA5 OP4 SING N N 6 H4P CA5 HA51 SING N N 7 H4P CA5 HA52 SING N N 8 H4P OP4 PA SING N N 9 H4P PA OP1 DOUB N N 10 H4P PA OP2 SING N N 11 H4P PA OP3 SING N N 12 H4P OP2 HP2 SING N N 13 H4P OP3 HP3 SING N N 14 H4P CA3 OA3 SING N N 15 H4P CA3 CA2 SING N N 16 H4P CA3 HA3 SING N N 17 H4P OA3 H2 SING N N 18 H4P CA2 OA2 SING N N 19 H4P CA2 CA1 SING N N 20 H4P CA2 HA2 SING N N 21 H4P OA2 H3 SING N N 22 H4P CA1 OA1 SING N N 23 H4P CA1 C3 SING N N 24 H4P CA1 HA1 SING N N 25 H4P OA1 H4 SING N N 26 H4P C3 N SING N N 27 H4P C3 H31 SING N N 28 H4P C3 H32 SING N N 29 H4P N C4 SING N N 30 H4P N HN SING N N 31 H4P C4 P SING N N 32 H4P C4 H41 SING N N 33 H4P C4 H42 SING N N 34 H4P P O1P DOUB N N 35 H4P P O2P SING N N 36 H4P P O3P SING N N 37 H4P O2P H2P SING N N 38 H4P O3P H3P SING N N 39 # 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 H4P SMILES ACDLabs 10.04 "O=P(O)(O)OCC(O)C(O)C(O)C(O)CNCP(=O)(O)O" H4P SMILES_CANONICAL CACTVS 3.341 "O[C@H](CNC[P](O)(O)=O)[C@@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O" H4P SMILES CACTVS 3.341 "O[CH](CNC[P](O)(O)=O)[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O" H4P SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C([C@H]([C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)O)NCP(=O)(O)O" H4P SMILES "OpenEye OEToolkits" 1.5.0 "C(C(C(C(C(COP(=O)(O)O)O)O)O)O)NCP(=O)(O)O" H4P InChI InChI 1.03 "InChI=1S/C7H19NO11P2/c9-4(1-8-3-20(13,14)15)6(11)7(12)5(10)2-19-21(16,17)18/h4-12H,1-3H2,(H2,13,14,15)(H2,16,17,18)/t4-,5-,6-,7-/m1/s1" H4P InChIKey InChI 1.03 YAEYOLVKVWEHNB-DBRKOABJSA-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 H4P "SYSTEMATIC NAME" ACDLabs 10.04 "1-deoxy-6-O-phosphono-1-[(phosphonomethyl)amino]-D-mannitol" H4P "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[[(2R,3R,4R,5R)-2,3,4,5-tetrahydroxy-6-phosphonooxy-hexyl]amino]methylphosphonic 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 H4P "Create component" 2003-05-19 RCSB H4P "Modify descriptor" 2011-06-04 RCSB #