data_3V7 # _chem_comp.id 3V7 _chem_comp.name "3-[4-(hydroxymethyl)-1H-1,2,3-triazol-1-yl]propan-1-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H11 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-11-11 _chem_comp.pdbx_modified_date 2015-03-02 _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 157.170 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3V7 _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 4WVT _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 3V7 C11 C12 C 0 1 Y N N 12.956 8.751 13.914 -2.119 -0.329 0.086 C11 3V7 1 3V7 C12 C13 C 0 1 Y N N 11.812 9.023 14.597 -1.163 0.559 -0.275 C12 3V7 2 3V7 O1 O1 O 0 1 N N N 7.624 10.517 15.028 4.673 0.159 0.757 O1 3V7 3 3V7 C7 C23 C 0 1 N N N 8.436 11.671 15.249 3.691 0.537 -0.209 C7 3V7 4 3V7 C8 C24 C 0 1 N N N 9.729 11.194 14.671 2.329 -0.025 0.201 C8 3V7 5 3V7 C9 C25 C 0 1 N N N 10.911 11.123 15.614 1.277 0.380 -0.834 C9 3V7 6 3V7 N1 N1 N 0 1 Y N N 11.961 10.272 15.053 -0.027 -0.158 -0.442 N1 3V7 7 3V7 N2 N2 N 0 1 Y N N 13.158 10.770 14.694 -0.291 -1.394 -0.196 N2 3V7 8 3V7 N3 N3 N 0 1 Y N N 13.753 9.848 13.976 -1.528 -1.528 0.127 N3 3V7 9 3V7 O8 O8 O 0 1 N N N 13.123 7.714 11.883 -3.797 1.377 0.237 O8 3V7 10 3V7 C36 C36 C 0 1 N N N 13.397 7.494 13.246 -3.564 -0.024 0.388 C36 3V7 11 3V7 H13 H13 H 0 1 N N N 10.964 8.370 14.741 -1.283 1.624 -0.404 H13 3V7 12 3V7 H6 H20 H 0 1 N N N 8.049 12.551 14.713 3.635 1.624 -0.263 H6 3V7 13 3V7 H5 H21 H 0 1 N N N 8.529 11.905 16.320 3.970 0.139 -1.185 H5 3V7 14 3V7 H7 H22 H 0 1 N N N 9.562 10.184 14.270 2.385 -1.112 0.254 H7 3V7 15 3V7 H8 H23 H 0 1 N N N 9.998 11.875 13.850 2.050 0.373 1.176 H8 3V7 16 3V7 H10 H24 H 0 1 N N N 11.311 12.136 15.771 1.220 1.468 -0.888 H10 3V7 17 3V7 H9 H25 H 0 1 N N N 10.582 10.705 16.577 1.556 -0.017 -1.810 H9 3V7 18 3V7 H44 H45 H 0 1 N N N 14.472 7.324 13.405 -4.203 -0.575 -0.301 H44 3V7 19 3V7 H45 H46 H 0 1 N N N 12.829 6.631 13.624 -3.792 -0.322 1.412 H45 3V7 20 3V7 H2 H2 H 0 1 N Y N 13.379 6.949 11.381 -4.709 1.646 0.417 H2 3V7 21 3V7 H1 H1 H 0 1 N Y N 6.747 10.679 15.355 5.563 0.481 0.561 H1 3V7 22 # 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 3V7 C11 C36 SING N N 1 3V7 C11 C12 DOUB Y N 2 3V7 C11 N3 SING Y N 3 3V7 C12 N1 SING Y N 4 3V7 O1 C7 SING N N 5 3V7 C7 C8 SING N N 6 3V7 C8 C9 SING N N 7 3V7 C9 N1 SING N N 8 3V7 N1 N2 SING Y N 9 3V7 N2 N3 DOUB Y N 10 3V7 O8 C36 SING N N 11 3V7 C12 H13 SING N N 12 3V7 C7 H6 SING N N 13 3V7 C7 H5 SING N N 14 3V7 C8 H7 SING N N 15 3V7 C8 H8 SING N N 16 3V7 C9 H10 SING N N 17 3V7 C9 H9 SING N N 18 3V7 C36 H44 SING N N 19 3V7 C36 H45 SING N N 20 3V7 O8 H2 SING N N 21 3V7 O1 H1 SING N N 22 # 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 3V7 SMILES ACDLabs 12.01 "OCCCn1nnc(c1)CO" 3V7 InChI InChI 1.03 "InChI=1S/C6H11N3O2/c10-3-1-2-9-4-6(5-11)7-8-9/h4,10-11H,1-3,5H2" 3V7 InChIKey InChI 1.03 XROZELKTFLMHSA-UHFFFAOYSA-N 3V7 SMILES_CANONICAL CACTVS 3.385 "OCCCn1cc(CO)nn1" 3V7 SMILES CACTVS 3.385 "OCCCn1cc(CO)nn1" 3V7 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1c(nnn1CCCO)CO" 3V7 SMILES "OpenEye OEToolkits" 1.9.2 "c1c(nnn1CCCO)CO" # 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 3V7 "SYSTEMATIC NAME" ACDLabs 12.01 "3-[4-(hydroxymethyl)-1H-1,2,3-triazol-1-yl]propan-1-ol" 3V7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "3-[4-(hydroxymethyl)-1,2,3-triazol-1-yl]propan-1-ol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 3V7 "Create component" 2014-11-11 RCSB 3V7 "Other modification" 2015-03-02 RCSB 3V7 "Initial release" 2015-03-04 RCSB #