data_95C # _chem_comp.id 95C _chem_comp.name "4-nitro-2-[(phenylacetyl)amino]benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H13 N3 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-12-21 _chem_comp.pdbx_modified_date 2018-02-16 _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 299.281 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 95C _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 5YZC _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 95C CAA C1 C 0 1 Y N N -22.030 -18.482 -3.157 2.340 -1.360 0.054 CAA 95C 1 95C CAB C2 C 0 1 Y N N -22.872 -19.296 -2.395 3.539 -0.786 0.482 CAB 95C 2 95C CAC C3 C 0 1 Y N N -23.624 -20.292 -3.005 3.688 0.585 0.469 CAC 95C 3 95C CAD C4 C 0 1 Y N N -23.505 -20.453 -4.387 2.653 1.396 0.033 CAD 95C 4 95C CAE C5 C 0 1 Y N N -22.670 -19.644 -5.168 1.462 0.842 -0.393 CAE 95C 5 95C CAF C6 C 0 1 Y N N -21.922 -18.650 -4.545 1.297 -0.536 -0.392 CAF 95C 6 95C CAG C7 C 0 1 N N N -21.202 -17.413 -2.436 2.175 -2.826 0.066 CAG 95C 7 95C CAN C8 C 0 1 N N N -21.193 -17.469 -6.662 -1.077 -0.551 -0.443 CAN 95C 8 95C CAO C9 C 0 1 N N N -20.184 -16.493 -7.276 -2.374 -1.226 -0.806 CAO 95C 9 95C CAP C10 C 0 1 Y N N -19.621 -17.115 -8.535 -3.528 -0.420 -0.268 CAP 95C 10 95C CAQ C11 C 0 1 Y N N -20.463 -17.216 -9.656 -4.096 0.575 -1.042 CAQ 95C 11 95C CAR C12 C 0 1 Y N N -19.964 -17.799 -10.822 -5.154 1.315 -0.549 CAR 95C 12 95C CAS C13 C 0 1 Y N N -18.651 -18.286 -10.851 -5.644 1.061 0.719 CAS 95C 13 95C CAT C14 C 0 1 Y N N -17.815 -18.180 -9.715 -5.075 0.067 1.493 CAT 95C 14 95C CAU C15 C 0 1 Y N N -18.300 -17.590 -8.542 -4.021 -0.678 0.997 CAU 95C 15 95C NAI N1 N 0 1 N N N -20.310 -16.541 -3.123 3.194 -3.617 0.458 NAI 95C 16 95C NAJ N2 N 1 1 N N N -24.273 -21.436 -5.038 2.825 2.866 0.024 NAJ 95C 17 95C NAM N3 N 0 1 N N N -21.040 -17.780 -5.276 0.096 -1.097 -0.822 NAM 95C 18 95C OAH O1 O 0 1 N N N -21.333 -17.295 -1.234 1.119 -3.322 -0.278 OAH 95C 19 95C OAK O2 O 0 1 N N N -24.420 -21.395 -6.238 1.918 3.583 -0.358 OAK 95C 20 95C OAL O3 O -1 1 N N N -24.830 -22.298 -4.414 3.874 3.359 0.400 OAL 95C 21 95C OAV O4 O 0 1 N N N -22.077 -17.988 -7.338 -1.087 0.483 0.190 OAV 95C 22 95C H1 H1 H 0 1 N N N -22.938 -19.150 -1.327 4.348 -1.414 0.824 H1 95C 23 95C H2 H2 H 0 1 N N N -24.282 -20.924 -2.427 4.615 1.028 0.800 H2 95C 24 95C H3 H3 H 0 1 N N N -22.608 -19.789 -6.236 0.662 1.482 -0.735 H3 95C 25 95C H4 H4 H 0 1 N N N -19.371 -16.301 -6.561 -2.455 -1.298 -1.890 H4 95C 26 95C H5 H5 H 0 1 N N N -20.686 -15.546 -7.522 -2.397 -2.226 -0.373 H5 95C 27 95C H6 H6 H 0 1 N N N -21.478 -16.849 -9.616 -3.714 0.773 -2.032 H6 95C 28 95C H7 H7 H 0 1 N N N -20.589 -17.874 -11.700 -5.598 2.092 -1.153 H7 95C 29 95C H8 H8 H 0 1 N N N -18.273 -18.748 -11.751 -6.470 1.640 1.105 H8 95C 30 95C H9 H9 H 0 1 N N N -16.803 -18.554 -9.753 -5.457 -0.131 2.483 H9 95C 31 95C H10 H10 H 0 1 N N N -17.675 -17.503 -7.666 -3.577 -1.454 1.602 H10 95C 32 95C H11 H11 H 0 1 N N N -19.802 -15.844 -2.616 4.036 -3.221 0.732 H11 95C 33 95C H12 H12 H 0 1 N N N -20.191 -16.625 -4.112 3.085 -4.580 0.465 H12 95C 34 95C H13 H13 H 0 1 N N N -20.273 -17.368 -4.784 0.104 -1.880 -1.394 H13 95C 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 95C CAS CAR DOUB Y N 1 95C CAS CAT SING Y N 2 95C CAR CAQ SING Y N 3 95C CAT CAU DOUB Y N 4 95C CAQ CAP DOUB Y N 5 95C CAU CAP SING Y N 6 95C CAP CAO SING N N 7 95C OAV CAN DOUB N N 8 95C CAO CAN SING N N 9 95C CAN NAM SING N N 10 95C OAK NAJ DOUB N N 11 95C NAM CAF SING N N 12 95C CAE CAF DOUB Y N 13 95C CAE CAD SING Y N 14 95C NAJ OAL SING N N 15 95C NAJ CAD SING N N 16 95C CAF CAA SING Y N 17 95C CAD CAC DOUB Y N 18 95C CAA CAG SING N N 19 95C CAA CAB DOUB Y N 20 95C NAI CAG SING N N 21 95C CAC CAB SING Y N 22 95C CAG OAH DOUB N N 23 95C CAB H1 SING N N 24 95C CAC H2 SING N N 25 95C CAE H3 SING N N 26 95C CAO H4 SING N N 27 95C CAO H5 SING N N 28 95C CAQ H6 SING N N 29 95C CAR H7 SING N N 30 95C CAS H8 SING N N 31 95C CAT H9 SING N N 32 95C CAU H10 SING N N 33 95C NAI H11 SING N N 34 95C NAI H12 SING N N 35 95C NAM H13 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 95C SMILES ACDLabs 12.01 "c1(C(=O)N)ccc(cc1NC(Cc2ccccc2)=O)[N+]([O-])=O" 95C InChI InChI 1.03 "InChI=1S/C15H13N3O4/c16-15(20)12-7-6-11(18(21)22)9-13(12)17-14(19)8-10-4-2-1-3-5-10/h1-7,9H,8H2,(H2,16,20)(H,17,19)" 95C InChIKey InChI 1.03 YCAFMCMKNHYQFE-UHFFFAOYSA-N 95C SMILES_CANONICAL CACTVS 3.385 "NC(=O)c1ccc(cc1NC(=O)Cc2ccccc2)[N+]([O-])=O" 95C SMILES CACTVS 3.385 "NC(=O)c1ccc(cc1NC(=O)Cc2ccccc2)[N+]([O-])=O" 95C SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)CC(=O)Nc2cc(ccc2C(=O)N)[N+](=O)[O-]" 95C SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)CC(=O)Nc2cc(ccc2C(=O)N)[N+](=O)[O-]" # 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 95C "SYSTEMATIC NAME" ACDLabs 12.01 "4-nitro-2-[(phenylacetyl)amino]benzamide" 95C "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-nitro-2-(2-phenylethanoylamino)benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 95C "Create component" 2017-12-21 PDBJ 95C "Initial release" 2018-02-21 RCSB #