data_367 # _chem_comp.id 367 _chem_comp.name "3-HYDROXYPROPYL 3-[({7-[AMINO(IMINO)METHYL]-1-NAPHTHYL}AMINO)CARBONYL]BENZENESULFONATE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H21 N3 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-06-21 _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 427.474 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 367 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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 367 C01 C01 C 0 1 Y N N 51.248 108.262 20.506 1.045 -1.254 0.940 C01 367 1 367 C02 C02 C 0 1 Y N N 52.524 107.736 20.163 1.698 -1.343 -0.300 C02 367 2 367 C03 C03 C 0 1 Y N N 53.488 107.478 21.205 1.613 -2.506 -1.067 C03 367 3 367 C04 C04 C 0 1 Y N N 53.198 107.745 22.564 0.875 -3.592 -0.606 C04 367 4 367 C05 C05 C 0 1 Y N N 51.929 108.275 22.902 0.219 -3.520 0.623 C05 367 5 367 C06 C06 C 0 1 Y N N 50.954 108.531 21.894 0.295 -2.358 1.409 C06 367 6 367 C10 C10 C 0 1 Y N N 50.245 108.539 19.524 1.121 -0.092 1.726 C10 367 7 367 C11 C11 C 0 1 Y N N 48.976 109.065 19.896 0.465 -0.020 2.955 C11 367 8 367 C13 C13 C 0 1 Y N N 49.691 109.054 22.252 -0.359 -2.269 2.649 C13 367 9 367 C14 C14 C 0 1 Y N N 48.710 109.319 21.273 -0.273 -1.107 3.416 C14 367 10 367 C17 C17 C 0 1 N N N 47.960 109.351 18.865 0.551 1.190 3.757 C17 367 11 367 N18 N18 N 0 1 N N N 46.701 109.339 19.061 1.260 2.194 3.284 N18 367 12 367 N19 N19 N 0 1 N N N 48.244 109.665 17.606 -0.064 1.362 4.992 N19 367 13 367 N20 N20 N 0 1 N N N 52.869 107.483 18.851 2.455 -0.283 -0.814 N20 367 14 367 C21 C21 C 0 1 N N N 53.907 108.060 18.039 3.578 -0.343 -1.659 C21 367 15 367 O22 O22 O 0 1 N N N 54.089 107.662 16.914 4.068 -1.388 -2.079 O22 367 16 367 C27 C27 C 0 1 Y N N 54.777 109.133 18.604 4.176 0.962 -1.989 C27 367 17 367 C28 C28 C 0 1 Y N N 54.269 110.453 18.829 4.870 1.109 -3.180 C28 367 18 367 C29 C29 C 0 1 Y N N 55.119 111.431 19.402 5.437 2.344 -3.493 C29 367 19 367 C30 C30 C 0 1 Y N N 56.460 111.082 19.753 5.304 3.416 -2.610 C30 367 20 367 C31 C31 C 0 1 Y N N 56.985 109.778 19.534 4.603 3.253 -1.415 C31 367 21 367 C32 C32 C 0 1 Y N N 56.113 108.811 18.951 4.035 2.018 -1.103 C32 367 22 367 S36 S36 S 0 1 N N N 58.640 109.299 19.954 4.439 4.594 -0.310 S36 367 23 367 O38 O38 O 0 1 N N N 58.435 108.257 21.079 3.059 5.351 -0.772 O38 367 24 367 O42 O42 O 0 1 N N N 59.166 108.666 18.712 4.232 4.023 1.012 O42 367 25 367 O43 O43 O 0 1 N N N 59.235 110.455 20.537 5.542 5.512 -0.560 O43 367 26 367 C44 C44 C 0 1 N N N ? ? ? 2.626 6.505 -0.068 C44 367 27 367 C45 C45 C 0 1 N N N ? ? ? 1.333 7.025 -0.676 C45 367 28 367 C46 C46 C 0 1 N N N ? ? ? 0.812 8.252 0.055 C46 367 29 367 O47 O47 O 0 1 N N N ? ? ? -0.400 8.671 -0.557 O47 367 30 367 H03 H03 H 0 1 N N N 54.453 107.072 20.942 2.118 -2.576 -2.027 H03 367 31 367 H04 H04 H 0 1 N N N 53.932 107.548 23.331 0.808 -4.496 -1.204 H04 367 32 367 H05 H05 H 0 1 N N N 51.697 108.488 23.935 -0.352 -4.381 0.963 H05 367 33 367 H10 H10 H 0 1 N N N 50.455 108.346 18.482 1.690 0.773 1.391 H10 367 34 367 H13 H13 H 0 1 N N N 49.473 109.254 23.291 -0.941 -3.105 3.029 H13 367 35 367 H14 H14 H 0 1 N N N 47.751 109.717 21.569 -0.788 -1.061 4.372 H14 367 36 367 H18 H18 H 0 1 N N N 46.213 109.563 18.217 1.234 2.976 3.946 H18 367 37 367 H191 1H19 H 0 0 N N N 49.234 109.674 17.462 0.029 2.226 5.515 H191 367 38 367 H192 2H19 H 0 0 N N N 47.563 109.864 16.901 -0.637 0.641 5.414 H192 367 39 367 H20 H20 H 0 1 N N N 52.311 106.791 18.394 2.151 0.656 -0.540 H20 367 40 367 H28 H28 H 0 1 N N N 53.251 110.700 18.565 4.980 0.280 -3.875 H28 367 41 367 H29 H29 H 0 1 N N N 54.756 112.434 19.573 5.984 2.471 -4.422 H29 367 42 367 H30 H30 H 0 1 N N N 57.095 111.833 20.199 5.751 4.373 -2.863 H30 367 43 367 H32 H32 H 0 1 N N N 56.479 107.811 18.770 3.488 1.890 -0.171 H32 367 44 367 H441 1H44 H 0 0 N N N ? ? ? 2.478 6.225 0.980 H441 367 45 367 H442 2H44 H 0 0 N N N ? ? ? 3.419 7.258 -0.113 H442 367 46 367 H451 1H45 H 0 0 N N N ? ? ? 0.572 6.234 -0.672 H451 367 47 367 H452 2H45 H 0 0 N N N ? ? ? 1.483 7.258 -1.738 H452 367 48 367 H461 1H46 H 0 0 N N N ? ? ? 0.611 8.024 1.106 H461 367 49 367 H462 2H46 H 0 0 N N N ? ? ? 1.533 9.074 -0.000 H462 367 50 367 H47 H47 H 0 1 N N N ? ? ? -0.214 9.517 -0.995 H47 367 51 # 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 367 C01 C02 DOUB Y N 1 367 C01 C06 SING Y N 2 367 C01 C10 SING Y N 3 367 C02 C03 SING Y N 4 367 C02 N20 SING N N 5 367 C03 C04 DOUB Y N 6 367 C03 H03 SING N N 7 367 C04 C05 SING Y N 8 367 C04 H04 SING N N 9 367 C05 C06 DOUB Y N 10 367 C05 H05 SING N N 11 367 C06 C13 SING Y N 12 367 C10 C11 DOUB Y N 13 367 C10 H10 SING N N 14 367 C11 C14 SING Y N 15 367 C11 C17 SING N N 16 367 C13 C14 DOUB Y N 17 367 C13 H13 SING N N 18 367 C14 H14 SING N N 19 367 C17 N18 DOUB N Z 20 367 C17 N19 SING N N 21 367 N18 H18 SING N N 22 367 N19 H191 SING N N 23 367 N19 H192 SING N N 24 367 N20 C21 SING N N 25 367 N20 H20 SING N N 26 367 C21 O22 DOUB N N 27 367 C21 C27 SING N N 28 367 C27 C28 DOUB Y N 29 367 C27 C32 SING Y N 30 367 C28 C29 SING Y N 31 367 C28 H28 SING N N 32 367 C29 C30 DOUB Y N 33 367 C29 H29 SING N N 34 367 C30 C31 SING Y N 35 367 C30 H30 SING N N 36 367 C31 C32 DOUB Y N 37 367 C31 S36 SING N N 38 367 C32 H32 SING N N 39 367 S36 O38 SING N N 40 367 S36 O42 DOUB N N 41 367 S36 O43 DOUB N N 42 367 O38 C44 SING N N 43 367 C44 C45 SING N N 44 367 C44 H441 SING N N 45 367 C44 H442 SING N N 46 367 C45 C46 SING N N 47 367 C45 H451 SING N N 48 367 C45 H452 SING N N 49 367 C46 O47 SING N N 50 367 C46 H461 SING N N 51 367 C46 H462 SING N N 52 367 O47 H47 SING N N 53 # 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 367 SMILES ACDLabs 10.04 "O=S(=O)(OCCCO)c1cc(ccc1)C(=O)Nc3c2cc(C(=[N@H])N)ccc2ccc3" 367 SMILES_CANONICAL CACTVS 3.341 "NC(=N)c1ccc2cccc(NC(=O)c3cccc(c3)[S](=O)(=O)OCCCO)c2c1" 367 SMILES CACTVS 3.341 "NC(=N)c1ccc2cccc(NC(=O)c3cccc(c3)[S](=O)(=O)OCCCO)c2c1" 367 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[H]/N=C(/c1ccc2cccc(c2c1)NC(=O)c3cccc(c3)S(=O)(=O)OCCCO)\N" 367 SMILES "OpenEye OEToolkits" 1.5.0 "[H]N=C(c1ccc2cccc(c2c1)NC(=O)c3cccc(c3)S(=O)(=O)OCCCO)N" 367 InChI InChI 1.03 "InChI=1S/C21H21N3O5S/c22-20(23)15-9-8-14-4-2-7-19(18(14)13-15)24-21(26)16-5-1-6-17(12-16)30(27,28)29-11-3-10-25/h1-2,4-9,12-13,25H,3,10-11H2,(H3,22,23)(H,24,26)" 367 InChIKey InChI 1.03 PXERBGNIBOFZOW-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 367 "SYSTEMATIC NAME" ACDLabs 10.04 "3-hydroxypropyl 3-[(7-carbamimidoylnaphthalen-1-yl)carbamoyl]benzenesulfonate" 367 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-hydroxypropyl 3-[(7-carbamimidoylnaphthalen-1-yl)carbamoyl]benzenesulfonate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 367 "Create component" 2005-06-21 RCSB 367 "Modify descriptor" 2011-06-04 RCSB #