data_4XP # _chem_comp.id 4XP _chem_comp.name "4,4'-propane-1,3-diylbis(1-methyl-1H-1,2,3-triazole)" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H14 N6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-06-18 _chem_comp.pdbx_modified_date 2016-06-24 _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 206.248 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4XP _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 5BXO _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 4XP C4 C1 C 0 1 N N N -5.113 0.614 -16.745 0.000 0.491 -0.003 C4 4XP 1 4XP C5 C2 C 0 1 N N N -5.492 0.858 -15.270 -1.245 1.373 -0.116 C5 4XP 2 4XP C6 C3 C 0 1 Y N N -4.822 -0.055 -14.341 -2.470 0.502 -0.216 C6 4XP 3 4XP N1 N1 N 0 1 Y N N -3.459 -1.431 -13.334 -4.405 -0.407 0.121 N1 4XP 4 4XP C7 C4 C 0 1 Y N N -3.636 -0.715 -14.482 -3.566 0.551 0.578 C7 4XP 5 4XP C8 C5 C 0 1 N N N -2.365 -2.325 -12.959 -5.722 -0.729 0.675 C8 4XP 6 4XP N2 N2 N 0 1 Y N N -4.508 -1.236 -12.495 -3.846 -0.988 -0.882 N2 4XP 7 4XP N3 N3 N 0 1 Y N N -5.340 -0.390 -13.099 -2.692 -0.468 -1.110 N3 4XP 8 4XP N4 N4 N 0 1 Y N N -8.222 2.445 -17.094 2.693 -0.452 1.117 N4 4XP 9 4XP C3 C6 C 0 1 N N N -5.896 1.594 -17.628 1.245 1.375 0.099 C3 4XP 10 4XP C2 C7 C 0 1 Y N N -7.377 1.477 -17.524 2.471 0.506 0.211 C2 4XP 11 4XP C1 C8 C 0 1 Y N N -8.138 0.390 -17.839 3.564 0.541 -0.587 C1 4XP 12 4XP N5 N5 N 0 1 Y N N -9.470 2.027 -17.124 3.847 -0.975 0.896 N5 4XP 13 4XP N N6 N 0 1 Y N N -9.447 0.749 -17.604 4.404 -0.409 -0.117 N 4XP 14 4XP C C9 C 0 1 N N N -10.853 0.352 -17.680 5.722 -0.738 -0.667 C 4XP 15 4XP H1 H1 H 0 1 N N N -5.366 -0.419 -17.025 -0.076 -0.133 0.888 H1 4XP 16 4XP H2 H2 H 0 1 N N N -4.034 0.776 -16.881 0.077 -0.144 -0.885 H2 4XP 17 4XP H3 H3 H 0 1 N N N -5.217 1.890 -15.005 -1.321 2.008 0.767 H3 4XP 18 4XP H4 H4 H 0 1 N N N -6.579 0.729 -15.163 -1.168 1.997 -1.007 H4 4XP 19 4XP H5 H5 H 0 1 N N N -2.971 -0.678 -15.332 -3.735 1.220 1.408 H5 4XP 20 4XP H6 H6 H 0 1 N N N -2.563 -2.750 -11.964 -5.616 -1.490 1.447 H6 4XP 21 4XP H7 H7 H 0 1 N N N -2.287 -3.138 -13.696 -6.164 0.169 1.107 H7 4XP 22 4XP H8 H8 H 0 1 N N N -1.422 -1.760 -12.935 -6.368 -1.105 -0.119 H8 4XP 23 4XP H9 H9 H 0 1 N N N -5.611 1.415 -18.675 1.321 1.999 -0.792 H9 4XP 24 4XP H10 H10 H 0 1 N N N -5.612 2.617 -17.340 1.168 2.010 0.982 H10 4XP 25 4XP H11 H11 H 0 1 N N N -7.784 -0.564 -18.201 3.731 1.196 -1.429 H11 4XP 26 4XP H12 H12 H 0 1 N N N -11.488 1.182 -17.336 6.482 -0.128 -0.179 H12 4XP 27 4XP H13 H13 H 0 1 N N N -11.108 0.102 -18.721 5.935 -1.793 -0.492 H13 4XP 28 4XP H14 H14 H 0 1 N N N -11.021 -0.527 -17.040 5.728 -0.539 -1.739 H14 4XP 29 # 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 4XP C1 N SING Y N 1 4XP C1 C2 DOUB Y N 2 4XP C N SING N N 3 4XP C3 C2 SING N N 4 4XP C3 C4 SING N N 5 4XP N N5 SING Y N 6 4XP C2 N4 SING Y N 7 4XP N5 N4 DOUB Y N 8 4XP C4 C5 SING N N 9 4XP C5 C6 SING N N 10 4XP C7 C6 DOUB Y N 11 4XP C7 N1 SING Y N 12 4XP C6 N3 SING Y N 13 4XP N1 C8 SING N N 14 4XP N1 N2 SING Y N 15 4XP N3 N2 DOUB Y N 16 4XP C4 H1 SING N N 17 4XP C4 H2 SING N N 18 4XP C5 H3 SING N N 19 4XP C5 H4 SING N N 20 4XP C7 H5 SING N N 21 4XP C8 H6 SING N N 22 4XP C8 H7 SING N N 23 4XP C8 H8 SING N N 24 4XP C3 H9 SING N N 25 4XP C3 H10 SING N N 26 4XP C1 H11 SING N N 27 4XP C H12 SING N N 28 4XP C H13 SING N N 29 4XP C H14 SING N N 30 # 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 4XP SMILES ACDLabs 12.01 "C(Cc1nnn(C)c1)Cc2nnn(c2)C" 4XP InChI InChI 1.03 "InChI=1S/C9H14N6/c1-14-6-8(10-12-14)4-3-5-9-7-15(2)13-11-9/h6-7H,3-5H2,1-2H3" 4XP InChIKey InChI 1.03 NXBVOKRBXODKCH-UHFFFAOYSA-N 4XP SMILES_CANONICAL CACTVS 3.385 "Cn1cc(CCCc2cn(C)nn2)nn1" 4XP SMILES CACTVS 3.385 "Cn1cc(CCCc2cn(C)nn2)nn1" 4XP SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cn1cc(nn1)CCCc2cn(nn2)C" 4XP SMILES "OpenEye OEToolkits" 1.9.2 "Cn1cc(nn1)CCCc2cn(nn2)C" # 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 4XP "SYSTEMATIC NAME" ACDLabs 12.01 "4,4'-propane-1,3-diylbis(1-methyl-1H-1,2,3-triazole)" 4XP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "1-methyl-4-[3-(1-methyl-1,2,3-triazol-4-yl)propyl]-1,2,3-triazole" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4XP "Create component" 2015-06-18 EBI 4XP "Initial release" 2016-06-29 RCSB #