data_CTP # _chem_comp.id CTP _chem_comp.name "CYTIDINE-5'-TRIPHOSPHATE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H16 N3 O14 P3" _chem_comp.mon_nstd_parent_comp_id ? _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 483.156 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CTP _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 1COZ _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 CTP N1 N1 N 0 1 N N N 20.107 27.298 -15.711 0.558 0.502 -4.978 N1 CTP 1 CTP C2 C2 C 0 1 N N N 20.400 28.612 -15.921 1.196 -0.671 -4.818 C2 CTP 2 CTP N3 N3 N 0 1 N N N 19.652 29.419 -16.652 2.313 -0.944 -5.492 N3 CTP 3 CTP C4 C4 C 0 1 N N N 18.536 28.956 -17.236 2.825 -0.061 -6.340 C4 CTP 4 CTP C5 C5 C 0 1 N N N 18.168 27.630 -17.087 2.184 1.180 -6.526 C5 CTP 5 CTP C6 C6 C 0 1 N N N 18.991 26.834 -16.312 1.046 1.440 -5.838 C6 CTP 6 CTP O2 O2 O 0 1 N N N 21.413 29.148 -15.430 0.745 -1.498 -4.044 O2 CTP 7 CTP N4 N4 N 0 1 N N N 17.815 29.821 -17.955 3.979 -0.354 -7.029 N4 CTP 8 CTP "C1'" C1* C 0 1 N N R 20.951 26.458 -14.809 -0.667 0.774 -4.224 "C1'" CTP 9 CTP "C2'" C2* C 0 1 N N R 20.230 26.218 -13.493 -1.737 -0.296 -4.533 "C2'" CTP 10 CTP "O2'" O2* O 0 1 N N N 20.486 27.319 -12.637 -2.665 0.181 -5.509 "O2'" CTP 11 CTP "C3'" C3* C 0 1 N N S 20.811 24.924 -13.001 -2.445 -0.520 -3.176 "C3'" CTP 12 CTP "C4'" C4* C 0 1 N N R 21.374 24.253 -14.250 -1.721 0.444 -2.211 "C4'" CTP 13 CTP "O4'" O4* O 0 1 N N N 21.143 25.152 -15.338 -0.421 0.654 -2.805 "O4'" CTP 14 CTP "O3'" O3* O 0 1 N N N 21.938 25.098 -12.135 -3.831 -0.184 -3.272 "O3'" CTP 15 CTP "C5'" C5* C 0 1 N N N 20.602 22.972 -14.404 -1.576 -0.192 -0.827 "C5'" CTP 16 CTP "O5'" O5* O 0 1 N N N 19.850 23.024 -15.587 -0.841 0.686 0.026 "O5'" CTP 17 CTP PA PA P 0 1 N N S 18.245 22.678 -15.700 -0.727 -0.042 1.457 PA CTP 18 CTP O1A O1A O 0 1 N N N 17.617 22.840 -14.289 -0.021 -1.333 1.298 O1A CTP 19 CTP O2A O2A O 0 1 N N N 18.200 21.196 -16.124 -2.203 -0.307 2.043 O2A CTP 20 CTP O3A O3A O 0 1 N N N 17.590 23.724 -16.820 0.093 0.896 2.475 O3A CTP 21 CTP PB PB P 0 1 N N R 16.067 24.321 -16.587 0.168 0.109 3.877 PB CTP 22 CTP O1B O1B O 0 1 N N N 15.747 25.193 -17.853 0.860 -1.183 3.681 O1B CTP 23 CTP O2B O2B O 0 1 N N N 16.022 25.196 -15.292 -1.323 -0.157 4.423 O2B CTP 24 CTP O3B O3B O 0 1 N N N 14.953 23.081 -16.573 0.980 0.996 4.948 O3B CTP 25 CTP PG PG P 0 1 N N N 13.491 23.267 -15.820 1.016 0.153 6.319 PG CTP 26 CTP O1G O1G O 0 1 N N N 13.785 23.498 -14.293 1.695 -1.140 6.085 O1G CTP 27 CTP O2G O2G O 0 1 N N N 12.717 21.918 -16.047 1.817 0.986 7.440 O2G CTP 28 CTP O3G O3G O 0 1 N N N 12.752 24.515 -16.422 -0.489 -0.113 6.824 O3G CTP 29 CTP H5 H5 H 0 1 N N N 17.259 27.225 -17.564 2.588 1.908 -7.212 H5 CTP 30 CTP H6 H6 H 0 1 N N N 18.743 25.769 -16.165 0.534 2.382 -5.967 H6 CTP 31 CTP HN41 1HN4 H 0 0 N N N 16.966 29.469 -18.398 4.420 -1.207 -6.896 HN41 CTP 32 CTP HN42 2HN4 H 0 0 N N N 18.411 30.253 -18.660 4.349 0.291 -7.651 HN42 CTP 33 CTP "H1'" H1* H 0 1 N N N 21.915 27.005 -14.692 -1.045 1.768 -4.461 "H1'" CTP 34 CTP "H2'" H2* H 0 1 N N N 19.119 26.140 -13.562 -1.265 -1.217 -4.874 "H2'" CTP 35 CTP "HO2'" *HO2 H 0 0 N N N 20.035 27.169 -11.814 -3.339 -0.504 -5.613 "HO2'" CTP 36 CTP "H3'" H3* H 0 1 N N N 20.021 24.366 -12.445 -2.325 -1.552 -2.847 "H3'" CTP 37 CTP "H4'" H4* H 0 1 N N N 22.464 24.026 -14.203 -2.262 1.387 -2.139 "H4'" CTP 38 CTP "HO3'" *HO3 H 0 0 N N N 22.305 24.279 -11.823 -4.229 -0.817 -3.885 "HO3'" CTP 39 CTP "H5'1" 1H5* H 0 0 N N N 21.260 22.073 -14.361 -2.565 -0.368 -0.403 "H5'1" CTP 40 CTP "H5'2" 2H5* H 0 0 N N N 19.971 22.748 -13.511 -1.045 -1.140 -0.917 "H5'2" CTP 41 CTP HOA2 2HOA H 0 0 N N N 17.273 20.996 -16.189 -2.628 0.557 2.131 HOA2 CTP 42 CTP HOB2 2HOB H 0 0 N N N 15.146 25.539 -15.158 -1.738 0.708 4.537 HOB2 CTP 43 CTP HOG2 2HOG H 0 0 N N N 11.877 22.024 -15.614 1.815 0.447 8.243 HOG2 CTP 44 CTP HOG3 3HOG H 0 0 N N N 11.912 24.621 -15.989 -0.895 0.752 6.964 HOG3 CTP 45 # # 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 CTP N1 C2 SING N N 1 CTP N1 C6 SING N N 2 CTP N1 "C1'" SING N N 3 CTP C2 N3 SING N N 4 CTP C2 O2 DOUB N N 5 CTP N3 C4 DOUB N N 6 CTP C4 C5 SING N N 7 CTP C4 N4 SING N N 8 CTP C5 C6 DOUB N N 9 CTP C5 H5 SING N N 10 CTP C6 H6 SING N N 11 CTP N4 HN41 SING N N 12 CTP N4 HN42 SING N N 13 CTP "C1'" "C2'" SING N N 14 CTP "C1'" "O4'" SING N N 15 CTP "C1'" "H1'" SING N N 16 CTP "C2'" "O2'" SING N N 17 CTP "C2'" "C3'" SING N N 18 CTP "C2'" "H2'" SING N N 19 CTP "O2'" "HO2'" SING N N 20 CTP "C3'" "C4'" SING N N 21 CTP "C3'" "O3'" SING N N 22 CTP "C3'" "H3'" SING N N 23 CTP "C4'" "O4'" SING N N 24 CTP "C4'" "C5'" SING N N 25 CTP "C4'" "H4'" SING N N 26 CTP "O3'" "HO3'" SING N N 27 CTP "C5'" "O5'" SING N N 28 CTP "C5'" "H5'1" SING N N 29 CTP "C5'" "H5'2" SING N N 30 CTP "O5'" PA SING N N 31 CTP PA O1A DOUB N N 32 CTP PA O2A SING N N 33 CTP PA O3A SING N N 34 CTP O2A HOA2 SING N N 35 CTP O3A PB SING N N 36 CTP PB O1B DOUB N N 37 CTP PB O2B SING N N 38 CTP PB O3B SING N N 39 CTP O2B HOB2 SING N N 40 CTP O3B PG SING N N 41 CTP PG O1G DOUB N N 42 CTP PG O2G SING N N 43 CTP PG O3G SING N N 44 CTP O2G HOG2 SING N N 45 CTP O3G HOG3 SING N N 46 # # 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 CTP SMILES ACDLabs 10.04 "O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC2OC(N1C(=O)N=C(N)C=C1)C(O)C2O" CTP SMILES_CANONICAL CACTVS 3.341 "NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]2O" CTP SMILES CACTVS 3.341 "NC1=NC(=O)N(C=C1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]2O" CTP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O" CTP SMILES "OpenEye OEToolkits" 1.5.0 "C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O" CTP InChI InChI 1.03 "InChI=1S/C9H16N3O14P3/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1" CTP InChIKey InChI 1.03 PCDQPRRSZKQHHS-XVFCMESISA-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 CTP "SYSTEMATIC NAME" ACDLabs 10.04 "cytidine 5'-(tetrahydrogen triphosphate)" CTP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3S,4R,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methyl (hydroxy-phosphonooxy-phosphoryl) hydrogen 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 CTP "Create component" 1999-07-08 RCSB CTP "Modify descriptor" 2011-06-04 RCSB ##