data_1IP # _chem_comp.id 1IP _chem_comp.name "N~2~-(PHOSPHONOACETYL)-L-ASPARAGINE" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C6 H11 N2 O7 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-10-16 _chem_comp.pdbx_modified_date 2017-06-21 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 254.135 _chem_comp.one_letter_code N _chem_comp.three_letter_code 1IP _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 ? _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 1IP OAG OAG O 0 1 N N N 67.022 49.215 61.899 5.764 4.124 -3.322 OAG 1IP 1 1IP PAP PAP P 0 1 N N N 67.517 49.189 63.433 6.224 3.064 -2.382 PAP 1IP 2 1IP OAH OAH O 0 1 N N N 68.641 48.035 63.506 6.545 1.628 -3.036 OAH 1IP 3 1IP OAE OAE O 0 1 N N N 66.416 48.946 64.397 7.544 3.403 -1.523 OAE 1IP 4 1IP CAJ CAJ C 0 1 N N N 68.393 50.751 63.701 5.019 2.653 -1.105 CAJ 1IP 5 1IP CAM CAM C 0 1 N N N 67.506 51.972 63.443 3.705 2.144 -1.642 CAM 1IP 6 1IP OAC OAC O 0 1 N N N 66.537 52.218 64.158 3.481 2.046 -2.845 OAC 1IP 7 1IP N N N 0 1 N N N 67.874 52.718 62.402 2.818 1.817 -0.627 N 1IP 8 1IP CA CA C 0 1 N N S 67.160 53.945 62.021 1.491 1.310 -0.872 CA 1IP 9 1IP C C C 0 1 N N N 65.754 53.655 61.492 0.564 2.493 -1.081 C 1IP 10 1IP O1 O1 O 0 1 N N N 65.080 54.642 61.122 0.636 3.559 -0.484 O1 1IP 11 1IP O O O 0 1 N Y N 65.377 52.463 61.476 -0.403 2.224 -1.998 O 1IP 12 1IP CB CB C 0 1 N N N 67.979 54.727 60.989 1.005 0.374 0.232 CB 1IP 13 1IP CG CG C 0 1 N N N 68.327 53.897 59.750 1.928 -0.807 0.463 CG 1IP 14 1IP OD1 OD1 O 0 1 N N N 69.256 54.226 59.013 2.602 -1.302 -0.437 OD1 1IP 15 1IP ND2 ND2 N 0 1 N N N 67.566 52.827 59.547 1.948 -1.247 1.767 ND2 1IP 16 1IP HOAH HOAH H 0 0 N N N 68.862 47.752 62.627 7.165 1.593 -3.796 HOAH 1IP 17 1IP HOAE HOAE H 0 0 N N N 66.771 48.894 65.277 8.347 3.695 -2.005 HOAE 1IP 18 1IP HAJ1 1HAJ H 0 0 N N N 68.736 50.784 64.746 4.832 3.549 -0.505 HAJ1 1IP 19 1IP HAJ2 2HAJ H 0 0 N N N 69.234 50.791 62.993 5.454 1.887 -0.454 HAJ2 1IP 20 1IP HN HN H 0 1 N N N 68.665 52.433 61.860 3.118 1.942 0.337 HN 1IP 21 1IP HA HA H 0 1 N N N 67.039 54.557 62.927 1.566 0.762 -1.819 HA 1IP 22 1IP HO HO H 0 1 N Y N 64.491 52.415 61.137 -1.046 2.949 -2.151 HO 1IP 23 1IP HB1 1HB H 0 1 N N N 68.917 55.049 61.464 0.019 -0.033 -0.028 HB1 1IP 24 1IP HB2 2HB H 0 1 N N N 67.367 55.579 60.657 0.880 0.924 1.172 HB2 1IP 25 1IP HD21 1HD2 H 0 0 N N N 66.859 52.712 60.245 2.532 -2.029 2.045 HD21 1IP 26 1IP HD22 2HD2 H 0 0 N N N 67.688 52.201 58.776 1.389 -0.816 2.496 HD22 1IP 27 # 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 1IP OAG PAP DOUB N N 1 1IP PAP OAH SING N N 2 1IP PAP CAJ SING N N 3 1IP PAP OAE SING N N 4 1IP OAH HOAH SING N N 5 1IP OAE HOAE SING N N 6 1IP CAJ CAM SING N N 7 1IP CAJ HAJ1 SING N N 8 1IP CAJ HAJ2 SING N N 9 1IP CAM N SING N N 10 1IP CAM OAC DOUB N N 11 1IP N CA SING N N 12 1IP N HN SING N N 13 1IP CA CB SING N N 14 1IP CA C SING N N 15 1IP CA HA SING N N 16 1IP C O1 DOUB N N 17 1IP C O SING N N 18 1IP O HO SING N N 19 1IP CB CG SING N N 20 1IP CB HB1 SING N N 21 1IP CB HB2 SING N N 22 1IP CG OD1 DOUB N N 23 1IP CG ND2 SING N N 24 1IP ND2 HD21 SING N N 25 1IP ND2 HD22 SING N N 26 # 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 1IP SMILES ACDLabs 10.04 "O=C(NC(C(=O)O)CC(=O)N)CP(=O)(O)O" 1IP SMILES_CANONICAL CACTVS 3.341 "NC(=O)C[C@H](NC(=O)C[P](O)(O)=O)C(O)=O" 1IP SMILES CACTVS 3.341 "NC(=O)C[CH](NC(=O)C[P](O)(O)=O)C(O)=O" 1IP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C([C@@H](C(=O)O)NC(=O)CP(=O)(O)O)C(=O)N" 1IP SMILES "OpenEye OEToolkits" 1.5.0 "C(C(C(=O)O)NC(=O)CP(=O)(O)O)C(=O)N" 1IP InChI InChI 1.03 "InChI=1S/C6H11N2O7P/c7-4(9)1-3(6(11)12)8-5(10)2-16(13,14)15/h3H,1-2H2,(H2,7,9)(H,8,10)(H,11,12)(H2,13,14,15)/t3-/m0/s1" 1IP InChIKey InChI 1.03 DDKQZYWRWCFCJX-VKHMYHEASA-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 1IP "SYSTEMATIC NAME" ACDLabs 10.04 "N~2~-(phosphonoacetyl)-L-asparagine" 1IP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-4-amino-4-oxo-2-(2-phosphonoethanoylamino)butanoic 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 1IP "Create component" 2006-10-16 RCSB 1IP "Modify descriptor" 2011-06-04 RCSB 1IP "Modify parent residue" 2017-06-21 RCSB #