data_CH4 # _chem_comp.id CH4 _chem_comp.name "3-[(2-AMINOETHYL)AMINO]-2-{[(2-AMINOETHYL)AMINO]METHYL}PROPANAL" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H20 N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-02-09 _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 188.271 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CH4 _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 1YL9 _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 CH4 CA CA C 0 1 N N N 4.141 -5.432 0.135 0.000 0.181 -0.183 CA CH4 1 CH4 CB1 CB1 C 0 1 N N N 5.512 -5.885 0.674 1.249 -0.618 0.194 CB1 CH4 2 CH4 NG1 NG1 N 0 1 N N N 6.532 -4.819 0.759 2.446 0.093 -0.276 NG1 CH4 3 CH4 CD1 CD1 C 0 1 N N N 6.597 -4.049 -0.493 3.603 -0.722 0.116 CD1 CH4 4 CH4 CE1 CE1 C 0 1 N N N 7.342 -4.797 -1.588 4.890 -0.036 -0.344 CE1 CH4 5 CH4 NZ1 NZ1 N 0 1 N N N 8.787 -4.773 -1.328 6.047 -0.852 0.048 NZ1 CH4 6 CH4 CB2 CB2 C 0 1 N N N 3.331 -6.732 0.097 -1.249 -0.618 0.194 CB2 CH4 7 CH4 NG2 NG2 N 0 1 N N N 2.187 -6.675 -0.832 -2.446 0.094 -0.276 NG2 CH4 8 CH4 CD2 CD2 C 0 1 N N N 0.903 -6.525 -0.127 -3.603 -0.722 0.116 CD2 CH4 9 CH4 CE2 CE2 C 0 1 N N N 0.174 -7.866 -0.091 -4.890 -0.035 -0.344 CE2 CH4 10 CH4 NZ2 NZ2 N 0 1 N N N 1.146 -8.950 0.111 -6.047 -0.851 0.048 NZ2 CH4 11 CH4 C C C 0 1 N N N 3.477 -4.354 0.999 0.000 1.493 0.558 C CH4 12 CH4 O O O 0 1 N N N 2.615 -4.647 1.827 0.000 2.533 -0.056 O CH4 13 CH4 HA HA H 0 1 N N N 4.257 -5.055 -0.884 0.000 0.370 -1.257 HA CH4 14 CH4 HB12 2HB1 H 0 0 N N N 5.370 -6.310 1.669 1.205 -1.602 -0.272 HB12 CH4 15 CH4 HB13 3HB1 H 0 0 N N N 5.891 -6.669 0.019 1.295 -0.731 1.277 HB13 CH4 16 CH4 HG1 1HG H 0 1 N N N 6.315 -4.212 1.542 2.501 0.950 0.256 HG1 CH4 17 CH4 HD12 2HD1 H 0 0 N N N 7.082 -3.088 -0.317 3.529 -1.705 -0.349 HD12 CH4 18 CH4 HD13 3HD1 H 0 0 N N N 5.585 -3.876 -0.838 3.618 -0.834 1.201 HD13 CH4 19 CH4 HE12 2HE1 H 0 0 N N N 6.983 -5.827 -1.627 4.964 0.947 0.121 HE12 CH4 20 CH4 HE13 3HE1 H 0 0 N N N 7.138 -4.320 -2.548 4.875 0.075 -1.428 HE13 CH4 21 CH4 HZ11 1HZ1 H 0 0 N N N 8.962 -5.232 -0.445 6.869 -0.363 -0.275 HZ11 CH4 22 CH4 HZ12 2HZ1 H 0 0 N N N 9.274 -5.248 -2.074 6.081 -0.841 1.056 HZ12 CH4 23 CH4 HB22 2HB2 H 0 0 N N N 3.995 -7.529 -0.237 -1.206 -1.602 -0.272 HB22 CH4 24 CH4 HB23 3HB2 H 0 0 N N N 2.983 -6.957 1.105 -1.295 -0.730 1.277 HB23 CH4 25 CH4 HG2 2HG H 0 1 N N N 2.312 -5.990 -1.577 -2.501 0.950 0.256 HG2 CH4 26 CH4 HD22 2HD2 H 0 0 N N N 1.089 -6.172 0.889 -3.529 -1.705 -0.349 HD22 CH4 27 CH4 HD23 3HD2 H 0 0 N N N 0.284 -5.793 -0.647 -3.618 -0.833 1.201 HD23 CH4 28 CH4 HE22 2HE2 H 0 0 N N N -0.328 -8.020 -1.048 -4.964 0.948 0.121 HE22 CH4 29 CH4 HE23 3HE2 H 0 0 N N N -0.568 -7.865 0.708 -4.875 0.076 -1.428 HE23 CH4 30 CH4 HZ21 1HZ2 H 0 0 N N N 1.801 -8.892 -0.660 -6.081 -0.840 1.056 HZ21 CH4 31 CH4 HZ22 2HZ2 H 0 0 N N N 1.681 -8.733 0.938 -6.869 -0.362 -0.275 HZ22 CH4 32 CH4 H H H 0 1 N N N 3.635 -3.263 1.028 0.000 1.503 1.638 H CH4 33 # 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 CH4 CA CB1 SING N N 1 CH4 CA CB2 SING N N 2 CH4 CA C SING N N 3 CH4 CA HA SING N N 4 CH4 CB1 NG1 SING N N 5 CH4 CB1 HB12 SING N N 6 CH4 CB1 HB13 SING N N 7 CH4 NG1 CD1 SING N N 8 CH4 NG1 HG1 SING N N 9 CH4 CD1 CE1 SING N N 10 CH4 CD1 HD12 SING N N 11 CH4 CD1 HD13 SING N N 12 CH4 CE1 NZ1 SING N N 13 CH4 CE1 HE12 SING N N 14 CH4 CE1 HE13 SING N N 15 CH4 NZ1 HZ11 SING N N 16 CH4 NZ1 HZ12 SING N N 17 CH4 CB2 NG2 SING N N 18 CH4 CB2 HB22 SING N N 19 CH4 CB2 HB23 SING N N 20 CH4 NG2 CD2 SING N N 21 CH4 NG2 HG2 SING N N 22 CH4 CD2 CE2 SING N N 23 CH4 CD2 HD22 SING N N 24 CH4 CD2 HD23 SING N N 25 CH4 CE2 NZ2 SING N N 26 CH4 CE2 HE22 SING N N 27 CH4 CE2 HE23 SING N N 28 CH4 NZ2 HZ21 SING N N 29 CH4 NZ2 HZ22 SING N N 30 CH4 C O DOUB N N 31 CH4 C H SING N N 32 # 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 CH4 SMILES ACDLabs 10.04 "O=CC(CNCCN)CNCCN" CH4 SMILES_CANONICAL CACTVS 3.341 "NCCNCC(CNCCN)C=O" CH4 SMILES CACTVS 3.341 "NCCNCC(CNCCN)C=O" CH4 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(CNCC(CNCCN)C=O)N" CH4 SMILES "OpenEye OEToolkits" 1.5.0 "C(CNCC(CNCCN)C=O)N" CH4 InChI InChI 1.03 "InChI=1S/C8H20N4O/c9-1-3-11-5-8(7-13)6-12-4-2-10/h7-8,11-12H,1-6,9-10H2" CH4 InChIKey InChI 1.03 BIJUMIIQWOKWMO-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 CH4 "SYSTEMATIC NAME" ACDLabs 10.04 "3-[(2-aminoethyl)amino]-2-{[(2-aminoethyl)amino]methyl}propanal" CH4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-(2-aminoethylamino)-2-[(2-aminoethylamino)methyl]propanal" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CH4 "Create component" 2005-02-09 RCSB CH4 "Modify descriptor" 2011-06-04 RCSB #