data_C42 # _chem_comp.id C42 _chem_comp.name "3'-AMINO-2'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE" _chem_comp.type "DNA LINKING" _chem_comp.pdbx_type ATOMN _chem_comp.formula "C9 H15 N4 O6 P" _chem_comp.mon_nstd_parent_comp_id DC _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1998-01-28 _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 306.212 _chem_comp.one_letter_code C _chem_comp.three_letter_code C42 _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 363D _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 C42 N1 N1 N 0 1 N N N 9.331 17.788 58.398 0.319 0.466 2.541 N1 C42 1 C42 C2 C2 C 0 1 N N N 10.155 16.719 58.712 -0.401 -0.668 2.611 C2 C42 2 C42 N3 N3 N 0 1 N N N 9.692 15.459 58.595 -1.172 -0.928 3.665 N3 C42 3 C42 C4 C4 C 0 1 N N N 8.457 15.258 58.191 -1.259 -0.067 4.670 C4 C42 4 C42 C5 C5 C 0 1 N N N 7.582 16.337 57.840 -0.521 1.133 4.625 C5 C42 5 C42 C6 C6 C 0 1 N N N 8.057 17.577 57.967 0.262 1.381 3.549 C6 C42 6 C42 O2 O2 O 0 1 N N N 11.310 16.958 59.086 -0.338 -1.476 1.699 O2 C42 7 C42 N4 N4 N 0 1 N N N 8.045 14.012 58.130 -2.063 -0.344 5.751 N4 C42 8 C42 "C1'" C1* C 0 1 N N R 9.884 19.142 58.543 1.163 0.722 1.372 "C1'" C42 9 C42 "C2'" C2* C 0 1 N N N 10.703 19.543 57.305 2.230 -0.385 1.226 "C2'" C42 10 C42 "C3'" C3* C 0 1 N N S 9.592 20.073 56.417 2.351 -0.592 -0.299 "C3'" C42 11 C42 "C4'" C4* C 0 1 N N S 8.817 20.911 57.449 1.342 0.412 -0.899 "C4'" C42 12 C42 "O4'" O4* O 0 1 N N N 8.794 20.068 58.625 0.383 0.644 0.158 "O4'" C42 13 C42 "C5'" C5* C 0 1 N N N 7.387 21.278 57.135 0.648 -0.185 -2.124 "C5'" C42 14 C42 "O5'" O5* O 0 1 N N N 6.644 20.093 56.786 -0.329 0.734 -2.614 "O5'" C42 15 C42 P P P 0 1 N N N 5.078 20.134 56.514 -1.016 0.045 -3.896 P C42 16 C42 O1P O1P O 0 1 N N N 4.660 18.782 56.059 -2.134 1.032 -4.502 O1P C42 17 C42 O2P O2P O 0 1 N N N 4.450 20.513 57.960 -1.651 -1.229 -3.490 O2P C42 18 C42 O3P O3P O 0 1 N Y N 4.792 21.304 55.640 0.104 -0.246 -5.014 O3P C42 19 C42 N N N 0 1 N N N 10.131 20.835 55.301 3.714 -0.287 -0.754 N C42 20 C42 H5 H5 H 0 1 N N N 6.595 16.157 57.493 -0.581 1.844 5.436 H5 C42 21 C42 H6 H6 H 0 1 N N N 7.437 18.405 57.730 0.837 2.293 3.491 H6 C42 22 C42 H4N1 1H4N H 0 0 N N N 8.660 13.272 58.384 -2.570 -1.171 5.779 H4N1 C42 23 C42 H4N2 2H4N H 0 0 N N N 7.118 13.809 57.830 -2.124 0.286 6.485 H4N2 C42 24 C42 "H1'" H1* H 0 1 N N N 10.523 19.157 59.438 1.640 1.698 1.455 "H1'" C42 25 C42 "H2'1" 1H2* H 0 0 N N N 11.210 18.678 56.853 1.896 -1.303 1.711 "H2'1" C42 26 C42 "H2'2" 2H2* H 0 0 N N N 11.520 20.253 57.499 3.182 -0.056 1.643 "H2'2" C42 27 C42 "H3'" H3* H 0 1 N N N 8.968 19.324 55.908 2.079 -1.613 -0.569 "H3'" C42 28 C42 "H4'" H4* H 0 1 N N N 9.323 21.885 57.522 1.847 1.340 -1.164 "H4'" C42 29 C42 "H5'1" 1H5* H 0 0 N N N 7.368 21.983 56.291 1.387 -0.378 -2.902 "H5'1" C42 30 C42 "H5'2" 2H5* H 0 0 N N N 6.930 21.746 58.019 0.160 -1.119 -1.846 "H5'2" C42 31 C42 H1P H1P H 0 1 N N N 3.724 18.807 55.897 -2.520 0.582 -5.266 H1P C42 32 C42 H3P H3P H 0 1 N N N 3.856 21.329 55.478 0.492 0.607 -5.250 H3P C42 33 C42 HN1 1HN H 0 1 N N N 9.356 21.218 54.740 4.325 -0.953 -0.307 HN1 C42 34 C42 HN2 2HN H 0 1 N N N 10.709 21.608 55.660 3.741 -0.487 -1.743 HN2 C42 35 # 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 C42 N1 C2 SING N N 1 C42 N1 C6 SING N N 2 C42 N1 "C1'" SING N N 3 C42 C2 N3 SING N N 4 C42 C2 O2 DOUB N N 5 C42 N3 C4 DOUB N N 6 C42 C4 C5 SING N N 7 C42 C4 N4 SING N N 8 C42 C5 C6 DOUB N N 9 C42 C5 H5 SING N N 10 C42 C6 H6 SING N N 11 C42 N4 H4N1 SING N N 12 C42 N4 H4N2 SING N N 13 C42 "C1'" "C2'" SING N N 14 C42 "C1'" "O4'" SING N N 15 C42 "C1'" "H1'" SING N N 16 C42 "C2'" "C3'" SING N N 17 C42 "C2'" "H2'1" SING N N 18 C42 "C2'" "H2'2" SING N N 19 C42 "C3'" "C4'" SING N N 20 C42 "C3'" N SING N N 21 C42 "C3'" "H3'" SING N N 22 C42 "C4'" "O4'" SING N N 23 C42 "C4'" "C5'" SING N N 24 C42 "C4'" "H4'" SING N N 25 C42 "C5'" "O5'" SING N N 26 C42 "C5'" "H5'1" SING N N 27 C42 "C5'" "H5'2" SING N N 28 C42 "O5'" P SING N N 29 C42 P O1P SING N N 30 C42 P O2P DOUB N N 31 C42 P O3P SING N N 32 C42 O1P H1P SING N N 33 C42 O3P H3P SING N N 34 C42 N HN1 SING N N 35 C42 N HN2 SING N N 36 # 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 C42 SMILES ACDLabs 10.04 "O=C1N=C(N)C=CN1C2OC(C(N)C2)COP(=O)(O)O" C42 SMILES_CANONICAL CACTVS 3.341 "N[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=CC(=NC2=O)N" C42 SMILES CACTVS 3.341 "N[CH]1C[CH](O[CH]1CO[P](O)(O)=O)N2C=CC(=NC2=O)N" C42 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)O)N" C42 SMILES "OpenEye OEToolkits" 1.5.0 "C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)O)N" C42 InChI InChI 1.03 "InChI=1S/C9H15N4O6P/c10-5-3-8(13-2-1-7(11)12-9(13)14)19-6(5)4-18-20(15,16)17/h1-2,5-6,8H,3-4,10H2,(H2,11,12,14)(H2,15,16,17)/t5-,6+,8+/m0/s1" C42 InChIKey InChI 1.03 DLMWQJIDSZFHEV-SHYZEUOFSA-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 C42 "SYSTEMATIC NAME" ACDLabs 10.04 ;3'-amino-2',3'-dideoxycytidine 5'-(dihydrogen phosphate) ; C42 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2S,3S,5R)-3-amino-5-(4-amino-2-oxo-pyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site C42 "Create component" 1998-01-28 RCSB C42 "Modify descriptor" 2011-06-04 RCSB #