data_MAI # _chem_comp.id MAI _chem_comp.name DEOXO-METHYLARGININE _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C7 H18 N4 O" _chem_comp.mon_nstd_parent_comp_id ARG _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2020-05-27 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status OBS _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 174.244 _chem_comp.one_letter_code R _chem_comp.three_letter_code MAI _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 1BUI _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 MAI N N N 0 1 N N N 61.805 17.638 60.452 -1.725 0.482 2.254 N MAI 1 MAI CA CA C 0 1 N N S 61.051 17.050 61.546 -0.413 -0.179 2.258 CA MAI 2 MAI CF CF C 0 1 N N R 62.079 16.085 62.124 0.375 0.260 3.493 CF MAI 3 MAI CJ CJ C 0 1 N N N 63.529 16.639 62.118 -0.395 -0.129 4.756 CJ MAI 4 MAI CB CB C 0 1 N N N 59.808 16.323 61.022 0.357 0.209 0.995 CB MAI 5 MAI CG CG C 0 1 N N N 58.761 17.237 60.430 -0.431 -0.229 -0.239 CG MAI 6 MAI CD CD C 0 1 N N N 57.946 16.516 59.378 0.339 0.159 -1.502 CD MAI 7 MAI NE NE N 0 1 N N N 57.160 17.456 58.577 -0.416 -0.260 -2.685 NE MAI 8 MAI CZ CZ C 0 1 N N N 56.034 17.142 57.939 0.083 -0.016 -3.942 CZ MAI 9 MAI NH1 NH1 N 0 1 N N N 55.551 15.906 57.993 1.228 0.589 -4.082 NH1 MAI 10 MAI NH2 NH2 N 0 1 N N N 55.358 18.074 57.284 -0.625 -0.410 -5.052 NH2 MAI 11 MAI OH OH O 0 1 N N N 61.701 15.923 63.469 1.651 -0.383 3.497 OH MAI 12 MAI HN1A 1HN H 0 0 N N N 61.116 18.283 60.065 -2.166 0.247 1.377 HN1A MAI 13 MAI HN2 2HN H 0 1 N N N 62.204 16.974 59.788 -1.548 1.475 2.233 HN2 MAI 14 MAI HA HA H 0 1 N N N 60.653 17.780 62.289 -0.552 -1.260 2.281 HA MAI 15 MAI HF HF H 0 1 N N N 62.088 15.152 61.513 0.513 1.340 3.470 HF MAI 16 MAI HJ1 1HJ H 0 1 N N N 64.281 15.932 62.540 0.166 0.183 5.636 HJ1 MAI 17 MAI HJ2 2HJ H 0 1 N N N 63.823 16.958 61.091 -1.369 0.362 4.753 HJ2 MAI 18 MAI HJ3 3HJ H 0 1 N N N 63.576 17.622 62.640 -0.534 -1.209 4.779 HJ3 MAI 19 MAI HB1 1HB H 0 1 N N N 60.097 15.534 60.289 0.496 1.290 0.972 HB1 MAI 20 MAI HB2 2HB H 0 1 N N N 59.362 15.685 61.821 1.330 -0.281 0.998 HB2 MAI 21 MAI HG1 1HG H 0 1 N N N 58.111 17.684 61.218 -0.570 -1.310 -0.216 HG1 MAI 22 MAI HG2 2HG H 0 1 N N N 59.212 18.175 60.030 -1.404 0.261 -0.242 HG2 MAI 23 MAI HD1 1HD H 0 1 N N N 58.587 15.868 58.736 0.478 1.240 -1.525 HD1 MAI 24 MAI HD2 2HD H 0 1 N N N 57.302 15.725 59.829 1.312 -0.331 -1.499 HD2 MAI 25 MAI HNE HNE H 0 1 N N N 57.792 17.857 57.884 -1.268 -0.711 -2.580 HNE MAI 26 MAI HN1 HN1 H 0 1 N N N 54.543 15.752 57.951 1.580 0.762 -4.969 HN1 MAI 27 MAI HN21 1HN2 H 0 0 N N N 54.495 17.833 56.795 -0.273 -0.238 -5.939 HN21 MAI 28 MAI HN22 2HN2 H 0 0 N N N 55.989 18.522 56.620 -1.478 -0.861 -4.948 HN22 MAI 29 MAI HO HO H 0 1 N N N 62.341 15.321 63.829 1.483 -1.335 3.517 HO MAI 30 # # 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 MAI N CA SING N N 1 MAI N HN1A SING N N 2 MAI N HN2 SING N N 3 MAI CA CF SING N N 4 MAI CA CB SING N N 5 MAI CA HA SING N N 6 MAI CF CJ SING N N 7 MAI CF OH SING N N 8 MAI CF HF SING N N 9 MAI CJ HJ1 SING N N 10 MAI CJ HJ2 SING N N 11 MAI CJ HJ3 SING N N 12 MAI CB CG SING N N 13 MAI CB HB1 SING N N 14 MAI CB HB2 SING N N 15 MAI CG CD SING N N 16 MAI CG HG1 SING N N 17 MAI CG HG2 SING N N 18 MAI CD NE SING N N 19 MAI CD HD1 SING N N 20 MAI CD HD2 SING N N 21 MAI NE CZ SING N N 22 MAI NE HNE SING N N 23 MAI CZ NH1 DOUB N N 24 MAI CZ NH2 SING N N 25 MAI NH1 HN1 SING N N 26 MAI NH2 HN21 SING N N 27 MAI NH2 HN22 SING N N 28 MAI OH HO SING N N 29 # # 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 MAI SMILES ACDLabs 10.04 "[N@H]=C(NCCCC(N)C(O)C)N" MAI SMILES_CANONICAL CACTVS 3.341 "C[C@@H](O)[C@@H](N)CCCNC(N)=N" MAI SMILES CACTVS 3.341 "C[CH](O)[CH](N)CCCNC(N)=N" MAI SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@H]([C@H](CCCNC(=N)N)N)O" MAI SMILES "OpenEye OEToolkits" 1.5.0 "CC(C(CCCNC(=N)N)N)O" MAI InChI InChI 1.03 "InChI=1S/C7H18N4O/c1-5(12)6(8)3-2-4-11-7(9)10/h5-6,12H,2-4,8H2,1H3,(H4,9,10,11)/t5-,6+/m1/s1" MAI InChIKey InChI 1.03 SWSXAPDUHMOBQP-RITPCOANSA-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 MAI "SYSTEMATIC NAME" ACDLabs 10.04 "1-[(4S,5R)-4-amino-5-hydroxyhexyl]guanidine" MAI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "1-[(4S,5R)-4-amino-5-hydroxy-hexyl]guanidine" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site MAI "Create component" 1999-07-08 EBI MAI "Modify descriptor" 2011-06-04 RCSB MAI "Obsolete component" 2011-08-06 RCSB MAI "Obsolete component" 2020-05-27 RCSB ##