data_P1C # _chem_comp.id P1C _chem_comp.name DEACETOXYCEPHALOSPORIN-C _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H19 N3 O6 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2003-09-17 _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 357.382 _chem_comp.one_letter_code ? _chem_comp.three_letter_code P1C _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 1UOG _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 P1C C1 C1 C 0 1 N N N 0.687 9.332 50.346 0.305 0.775 -7.233 C1 P1C 1 P1C C2 C2 C 0 1 N N R 0.377 9.996 51.692 -0.170 -0.121 -6.119 C2 P1C 2 P1C C3 C3 C 0 1 N N N 0.942 11.441 51.802 0.305 0.437 -4.777 C3 P1C 3 P1C C4 C4 C 0 1 N N N 0.902 11.996 53.256 -0.177 -0.472 -3.646 C4 P1C 4 P1C C7 C7 C 0 1 N N N 2.114 12.830 53.741 0.297 0.086 -2.303 C7 P1C 5 P1C C10 C10 C 0 1 N N N 1.921 14.325 54.077 -0.177 -0.810 -1.189 C10 P1C 6 P1C N11 N11 N 0 1 N N N 3.092 14.998 54.383 0.124 -0.513 0.090 N11 P1C 7 P1C C12 C12 C 0 1 N N R 4.030 14.194 55.272 -0.338 -1.385 1.173 C12 P1C 8 P1C C13 C13 C 0 1 N N N 4.591 14.725 56.551 -1.280 -0.722 2.150 C13 P1C 9 P1C N14 N14 N 0 1 N N N -1.056 10.102 51.941 -1.637 -0.182 -6.132 N14 P1C 10 P1C O15 O15 O 0 1 N N N 0.779 14.790 54.062 -0.832 -1.799 -1.444 O15 P1C 11 P1C C16 C16 C 0 1 N N R 5.528 14.049 54.952 0.573 -1.414 2.388 C16 P1C 12 P1C O18 O18 O 0 1 N N N 4.012 15.174 57.539 -2.468 -0.484 2.101 O18 P1C 13 P1C O19 O19 O 0 1 N N N 0.029 9.497 49.369 -0.383 1.696 -7.603 O19 P1C 14 P1C O20 O20 O 0 1 N N N 1.812 8.733 50.097 1.493 0.550 -7.815 O20 P1C 15 P1C N29 N29 N 0 1 N N N 5.989 14.507 56.304 -0.363 -0.489 3.081 N29 P1C 16 P1C C30 C30 C 0 1 N N N 6.719 15.715 56.401 -0.095 0.296 4.210 C30 P1C 17 P1C C31 C31 C 0 1 N N N 6.689 16.244 57.618 -1.199 0.892 4.983 C31 P1C 18 P1C C32 C32 C 0 1 N N N 7.383 16.303 55.388 1.165 0.497 4.575 C32 P1C 19 P1C C33 C33 C 0 1 N N N 8.121 17.591 55.487 1.376 1.393 5.768 C33 P1C 20 P1C C37 C37 C 0 1 N N N 7.554 15.810 53.991 2.398 -0.053 3.940 C37 P1C 21 P1C O42 O42 O 0 1 N N N 6.022 15.624 58.589 -0.932 1.646 6.068 O42 P1C 22 P1C O43 O43 O 0 1 N N N 7.240 17.297 57.869 -2.350 0.704 4.643 O43 P1C 23 P1C S S S 0 1 N N N 6.149 14.883 53.457 2.155 -0.525 2.221 S P1C 24 P1C H2 H2 H 0 1 N N N 0.860 9.338 52.429 0.236 -1.122 -6.260 H2 P1C 25 P1C H3C1 1H3C H 0 0 N N N 1.986 11.437 51.456 -0.101 1.439 -4.635 H3C1 P1C 26 P1C H3C2 2H3C H 0 0 N N N 0.308 12.092 51.182 1.394 0.483 -4.767 H3C2 P1C 27 P1C H4C1 1H4C H 0 0 N N N 0.009 12.634 53.340 0.229 -1.474 -3.787 H4C1 P1C 28 P1C H4C2 2H4C H 0 0 N N N 0.906 11.101 53.896 -1.266 -0.518 -3.655 H4C2 P1C 29 P1C H7C1 1H7C H 0 0 N N N 2.494 12.344 54.652 -0.109 1.087 -2.162 H7C1 P1C 30 P1C H7C2 2H7C H 0 0 N N N 2.784 12.845 52.869 1.386 0.131 -2.293 H7C2 P1C 31 P1C H11 H11 H 0 1 N N N 3.299 15.914 54.055 0.647 0.277 0.294 H11 P1C 32 P1C H12 H12 H 0 1 N N N 3.283 13.389 55.207 -0.662 -2.367 0.830 H12 P1C 33 P1C H141 1H14 H 0 0 N N N -1.463 9.159 52.012 -1.968 0.761 -5.999 H141 P1C 34 P1C H142 2H14 H 0 0 N N N -1.214 10.611 52.822 -1.908 -0.455 -7.065 H142 P1C 35 P1C H16 H16 H 0 1 N N N 5.900 13.068 54.622 0.671 -2.394 2.853 H16 P1C 36 P1C H20 H20 H 0 1 N N N 2.004 8.321 49.262 1.798 1.125 -8.530 H20 P1C 37 P1C H331 1H33 H 0 0 N N N 7.403 18.422 55.551 2.444 1.483 5.970 H331 P1C 38 P1C H332 2H33 H 0 0 N N N 8.753 17.583 56.387 0.962 2.380 5.559 H332 P1C 39 P1C H333 3H33 H 0 0 N N N 8.753 17.721 54.596 0.876 0.966 6.637 H333 P1C 40 P1C H371 1H37 H 0 0 N N N 8.445 15.167 53.945 3.193 0.689 3.992 H371 P1C 41 P1C H372 2H37 H 0 0 N N N 7.666 16.681 53.328 2.704 -0.933 4.506 H372 P1C 42 P1C H421 1H42 H 0 0 N N N 6.000 16.002 59.460 -1.656 2.037 6.576 H421 P1C 43 # 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 P1C C1 C2 SING N N 1 P1C C1 O19 DOUB N N 2 P1C C1 O20 SING N N 3 P1C C2 C3 SING N N 4 P1C C2 N14 SING N N 5 P1C C2 H2 SING N N 6 P1C C3 C4 SING N N 7 P1C C3 H3C1 SING N N 8 P1C C3 H3C2 SING N N 9 P1C C4 C7 SING N N 10 P1C C4 H4C1 SING N N 11 P1C C4 H4C2 SING N N 12 P1C C7 C10 SING N N 13 P1C C7 H7C1 SING N N 14 P1C C7 H7C2 SING N N 15 P1C C10 N11 SING N N 16 P1C C10 O15 DOUB N N 17 P1C N11 C12 SING N N 18 P1C N11 H11 SING N N 19 P1C C12 C13 SING N N 20 P1C C12 C16 SING N N 21 P1C C12 H12 SING N N 22 P1C C13 O18 DOUB N N 23 P1C C13 N29 SING N N 24 P1C N14 H141 SING N N 25 P1C N14 H142 SING N N 26 P1C C16 N29 SING N N 27 P1C C16 S SING N N 28 P1C C16 H16 SING N N 29 P1C O20 H20 SING N N 30 P1C N29 C30 SING N N 31 P1C C30 C31 SING N N 32 P1C C30 C32 DOUB N N 33 P1C C31 O42 SING N N 34 P1C C31 O43 DOUB N N 35 P1C C32 C33 SING N N 36 P1C C32 C37 SING N N 37 P1C C33 H331 SING N N 38 P1C C33 H332 SING N N 39 P1C C33 H333 SING N N 40 P1C C37 S SING N N 41 P1C C37 H371 SING N N 42 P1C C37 H372 SING N N 43 P1C O42 H421 SING N N 44 # 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 P1C SMILES ACDLabs 10.04 "O=C2N1C(=C(CSC1C2NC(=O)CCCC(C(=O)O)N)C)C(=O)O" P1C SMILES_CANONICAL CACTVS 3.341 "CC1=C(N2[C@H](SC1)[C@H](NC(=O)CCC[C@@H](N)C(O)=O)C2=O)C(O)=O" P1C SMILES CACTVS 3.341 "CC1=C(N2[CH](SC1)[CH](NC(=O)CCC[CH](N)C(O)=O)C2=O)C(O)=O" P1C SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)CCC[C@H](C(=O)O)N)SC1)C(=O)O" P1C SMILES "OpenEye OEToolkits" 1.5.0 "CC1=C(N2C(C(C2=O)NC(=O)CCCC(C(=O)O)N)SC1)C(=O)O" P1C InChI InChI 1.03 "InChI=1S/C14H19N3O6S/c1-6-5-24-12-9(11(19)17(12)10(6)14(22)23)16-8(18)4-2-3-7(15)13(20)21/h7,9,12H,2-5,15H2,1H3,(H,16,18)(H,20,21)(H,22,23)/t7-,9-,12-/m1/s1" P1C InChIKey InChI 1.03 NNQIJOYQWYKBOW-JWKOBGCHSA-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 P1C "SYSTEMATIC NAME" ACDLabs 10.04 "(6R,7R)-7-{[(5R)-5-amino-5-carboxypentanoyl]amino}-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid" P1C "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(6R,7R)-7-[[(5R)-5-amino-6-hydroxy-6-oxo-hexanoyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic 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 P1C "Create component" 2003-09-17 EBI P1C "Modify descriptor" 2011-06-04 RCSB #