data_CP1 # _chem_comp.id CP1 _chem_comp.name "2-(METHYLAMINO)-ETHYLGLYCINE-CARBONYLMETHYLENE-CYTOSINE" _chem_comp.type "DNA LINKING" _chem_comp.pdbx_type ATOMN _chem_comp.formula "C11 H17 N5 O4" _chem_comp.mon_nstd_parent_comp_id DC _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _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 283.284 _chem_comp.one_letter_code C _chem_comp.three_letter_code CP1 _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 1QPY _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 CP1 "C8'" "C8'" C 0 1 N N N 10.587 2.987 16.849 -0.645 0.831 0.601 "C8'" CP1 1 CP1 "C7'" "C7'" C 0 1 N N N 9.699 3.836 17.762 0.176 0.088 -0.420 "C7'" CP1 2 CP1 "O7'" "O7'" O 0 1 N N N 10.130 4.214 18.863 1.155 -0.537 -0.072 "O7'" CP1 3 CP1 "C5'" "C5'" C 0 1 N N N 7.640 5.024 18.277 -1.287 0.967 -2.157 "C5'" CP1 4 CP1 "C'" "C'" C 0 1 N N N 6.929 4.287 19.412 -2.554 0.152 -2.200 "C'" CP1 5 CP1 "O1'" "O1'" O 0 1 N N N 6.478 4.964 20.335 -2.550 -0.990 -1.809 "O1'" CP1 6 CP1 OXT OXT O 0 1 N Y N 6.868 2.933 19.401 -3.687 0.697 -2.671 OXT CP1 7 CP1 "N4'" "N4'" N 0 1 N N N 8.457 4.193 17.408 -0.176 0.119 -1.720 "N4'" CP1 8 CP1 "C3'" "C3'" C 0 1 N N N 7.768 3.825 16.193 0.552 -0.694 -2.696 "C3'" CP1 9 CP1 "C2'" "C2'" C 0 1 N N N 7.421 5.127 15.443 1.724 0.111 -3.259 "C2'" CP1 10 CP1 "N1'" "N1'" N 0 1 N N N 8.635 5.794 14.960 2.454 -0.705 -4.238 "N1'" CP1 11 CP1 "C1'" "C1'" C 0 1 N N N 8.911 7.102 15.646 3.560 0.122 -4.737 "C1'" CP1 12 CP1 N1 N1 N 0 1 N N N 11.932 2.812 17.444 -0.133 0.543 1.943 N1 CP1 13 CP1 C2 C2 C 0 1 N N N 12.082 1.732 18.334 -0.627 -0.497 2.639 C2 CP1 14 CP1 N3 N3 N 0 1 N N N 13.288 1.526 18.925 -0.175 -0.785 3.858 N3 CP1 15 CP1 C4 C4 C 0 1 N N N 14.306 2.338 18.668 0.767 -0.043 4.424 C4 CP1 16 CP1 C5 C5 C 0 1 N N N 14.184 3.439 17.773 1.302 1.057 3.724 C5 CP1 17 CP1 C6 C6 C 0 1 N N N 12.985 3.638 17.191 0.837 1.333 2.482 C6 CP1 18 CP1 O2 O2 O 0 1 N N N 11.144 0.976 18.585 -1.495 -1.194 2.141 O2 CP1 19 CP1 N4 N4 N 0 1 N N N 15.476 2.103 19.262 1.222 -0.347 5.686 N4 CP1 20 CP1 "H8'1" "1H8'" H 0 0 N N N 10.112 2.008 16.604 -0.581 1.902 0.410 "H8'1" CP1 21 CP1 "H8'2" "2H8'" H 0 0 N N N 10.642 3.408 15.818 -1.685 0.511 0.533 "H8'2" CP1 22 CP1 "H5'1" "1H5'" H 0 0 N N N 6.900 5.597 17.671 -1.410 1.794 -1.458 "H5'1" CP1 23 CP1 "H5'2" "2H5'" H 0 0 N N N 8.250 5.861 18.688 -1.075 1.360 -3.152 "H5'2" CP1 24 CP1 HXT HXT H 0 1 N N N 6.426 2.475 20.106 -4.500 0.174 -2.698 HXT CP1 25 CP1 "H3'1" "1H3'" H 0 0 N N N 8.344 3.104 15.567 -0.118 -0.975 -3.508 "H3'1" CP1 26 CP1 "H3'2" "2H3'" H 0 0 N N N 6.877 3.179 16.376 0.929 -1.594 -2.210 "H3'2" CP1 27 CP1 "H2'1" "1H2'" H 0 0 N N N 6.695 4.944 14.616 2.395 0.392 -2.447 "H2'1" CP1 28 CP1 "H2'2" "2H2'" H 0 0 N N N 6.798 5.808 16.068 1.346 1.010 -3.746 "H2'2" CP1 29 CP1 "H1'" "H1'" H 0 1 N N N 8.602 5.916 13.947 1.829 -0.853 -5.016 "H1'" CP1 30 CP1 "H1'1" "1H1'" H 0 0 N N N 9.833 7.609 15.278 4.135 -0.442 -5.470 "H1'1" CP1 31 CP1 "H1'2" "2H1'" H 0 0 N N N 8.030 7.781 15.570 3.159 1.021 -5.204 "H1'2" CP1 32 CP1 "H1'3" "3H1'" H 0 0 N N N 8.947 6.968 16.752 4.208 0.403 -3.906 "H1'3" CP1 33 CP1 H5 H5 H 0 1 N N N 15.009 4.130 17.533 2.071 1.669 4.170 H5 CP1 34 CP1 H6 H6 H 0 1 N N N 12.863 4.488 16.498 1.231 2.171 1.926 H6 CP1 35 CP1 HN41 1HN4 H 0 0 N N N 16.258 2.727 19.064 0.852 -1.105 6.165 HN41 CP1 36 CP1 HN42 2HN4 H 0 0 N N N 15.760 1.143 19.064 1.912 0.196 6.097 HN42 CP1 37 # 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 CP1 "C8'" "C7'" SING N N 1 CP1 "C8'" N1 SING N N 2 CP1 "C8'" "H8'1" SING N N 3 CP1 "C8'" "H8'2" SING N N 4 CP1 "C7'" "O7'" DOUB N N 5 CP1 "C7'" "N4'" SING N N 6 CP1 "C5'" "C'" SING N N 7 CP1 "C5'" "N4'" SING N N 8 CP1 "C5'" "H5'1" SING N N 9 CP1 "C5'" "H5'2" SING N N 10 CP1 "C'" "O1'" DOUB N N 11 CP1 "C'" OXT SING N N 12 CP1 OXT HXT SING N N 13 CP1 "N4'" "C3'" SING N N 14 CP1 "C3'" "C2'" SING N N 15 CP1 "C3'" "H3'1" SING N N 16 CP1 "C3'" "H3'2" SING N N 17 CP1 "C2'" "N1'" SING N N 18 CP1 "C2'" "H2'1" SING N N 19 CP1 "C2'" "H2'2" SING N N 20 CP1 "N1'" "C1'" SING N N 21 CP1 "N1'" "H1'" SING N N 22 CP1 "C1'" "H1'1" SING N N 23 CP1 "C1'" "H1'2" SING N N 24 CP1 "C1'" "H1'3" SING N N 25 CP1 N1 C2 SING N N 26 CP1 N1 C6 SING N N 27 CP1 C2 N3 SING N N 28 CP1 C2 O2 DOUB N N 29 CP1 N3 C4 DOUB N N 30 CP1 C4 C5 SING N N 31 CP1 C4 N4 SING N N 32 CP1 C5 C6 DOUB N N 33 CP1 C5 H5 SING N N 34 CP1 C6 H6 SING N N 35 CP1 N4 HN41 SING N N 36 CP1 N4 HN42 SING N N 37 # 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 CP1 SMILES ACDLabs 10.04 "O=C1N=C(C=CN1CC(=O)N(CC(=O)O)CCNC)N" CP1 SMILES_CANONICAL CACTVS 3.341 "CNCCN(CC(O)=O)C(=O)CN1C=CC(=NC1=O)N" CP1 SMILES CACTVS 3.341 "CNCCN(CC(O)=O)C(=O)CN1C=CC(=NC1=O)N" CP1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CNCCN(CC(=O)O)C(=O)CN1C=CC(=NC1=O)N" CP1 SMILES "OpenEye OEToolkits" 1.5.0 "CNCCN(CC(=O)O)C(=O)CN1C=CC(=NC1=O)N" CP1 InChI InChI 1.03 "InChI=1S/C11H17N5O4/c1-13-3-5-15(7-10(18)19)9(17)6-16-4-2-8(12)14-11(16)20/h2,4,13H,3,5-7H2,1H3,(H,18,19)(H2,12,14,20)" CP1 InChIKey InChI 1.03 SITVQMZVKMJCIJ-UHFFFAOYSA-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 CP1 "SYSTEMATIC NAME" ACDLabs 10.04 "N-[(4-amino-2-oxopyrimidin-1(2H)-yl)acetyl]-N-[2-(methylamino)ethyl]glycine" CP1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[2-(4-amino-2-oxo-pyrimidin-1-yl)ethanoyl-(2-methylaminoethyl)amino]ethanoic 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 CP1 "Create component" 1999-07-08 RCSB CP1 "Modify descriptor" 2011-06-04 RCSB #