data_6LP # _chem_comp.id 6LP _chem_comp.name "N~1~-(4-{2-[(3-chlorophenyl)amino]pyrimidin-4-yl}pyridin-2-yl)ethane-1,2-diamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H17 Cl N6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-05-02 _chem_comp.pdbx_modified_date 2016-05-13 _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 340.810 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6LP _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 5JMS _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 6LP C4 C1 C 0 1 Y N N -7.935 -17.578 94.722 1.252 1.689 -0.121 C4 6LP 1 6LP C5 C2 C 0 1 Y N N -8.201 -18.924 94.449 0.709 2.971 -0.229 C5 6LP 2 6LP C6 C3 C 0 1 Y N N -7.127 -19.792 94.260 -0.668 3.108 -0.202 C6 6LP 3 6LP N1 N1 N 0 1 Y N N -5.810 -19.286 94.319 -1.424 2.029 -0.075 N1 6LP 4 6LP N3 N2 N 0 1 Y N N -6.655 -17.153 94.765 0.431 0.649 0.004 N3 6LP 5 6LP CAU C4 C 0 1 Y N N -3.302 -16.558 92.717 -3.964 -1.041 -0.236 CAU 6LP 6 6LP CAT C5 C 0 1 Y N N -2.946 -15.431 91.966 -5.328 -0.870 -0.088 CAT 6LP 7 6LP CLAV CL1 CL 0 0 N N N -2.070 -15.613 90.501 -6.426 -2.038 -0.755 CLAV 6LP 8 6LP CAS C6 C 0 1 Y N N -3.298 -14.151 92.406 -5.819 0.231 0.591 CAS 6LP 9 6LP CAR C7 C 0 1 Y N N -4.014 -13.993 93.597 -4.947 1.163 1.124 CAR 6LP 10 6LP CAQ C8 C 0 1 Y N N -4.360 -15.117 94.351 -3.584 0.998 0.980 CAQ 6LP 11 6LP CAP C9 C 0 1 Y N N -4.028 -16.408 93.903 -3.088 -0.107 0.299 CAP 6LP 12 6LP NAO N3 N 0 1 N N N -4.352 -17.491 94.629 -1.707 -0.280 0.156 NAO 6LP 13 6LP C2 C10 C 0 1 Y N N -5.603 -17.973 94.552 -0.881 0.824 0.025 C2 6LP 14 6LP CAF C11 C 0 1 Y N N -8.962 -16.645 94.915 2.722 1.488 -0.151 CAF 6LP 15 6LP CAE C12 C 0 1 Y N N -10.093 -16.931 95.696 3.272 0.211 -0.049 CAE 6LP 16 6LP CAG C13 C 0 1 Y N N -8.814 -15.363 94.380 3.592 2.575 -0.287 CAG 6LP 17 6LP CAH C14 C 0 1 Y N N -9.804 -14.407 94.585 4.952 2.349 -0.311 CAH 6LP 18 6LP NAI N4 N 0 1 Y N N -10.949 -14.736 95.339 5.440 1.127 -0.207 NAI 6LP 19 6LP CAD C15 C 0 1 Y N N -11.100 -15.969 95.865 4.654 0.069 -0.081 CAD 6LP 20 6LP NAC N5 N 0 1 N N N -12.181 -16.253 96.594 5.218 -1.198 0.019 NAC 6LP 21 6LP CAB C16 C 0 1 N N N -13.550 -16.211 96.053 4.357 -2.374 0.159 CAB 6LP 22 6LP CAA C17 C 0 1 N N N -14.319 -17.462 96.474 5.222 -3.633 0.249 CAA 6LP 23 6LP NAX N6 N 0 1 N N N -15.242 -17.886 95.412 4.358 -4.812 0.388 NAX 6LP 24 6LP H1 H1 H 0 1 N N N -9.218 -19.283 94.386 1.349 3.835 -0.331 H1 6LP 25 6LP H2 H2 H 0 1 N N N -7.300 -20.841 94.070 -1.121 4.085 -0.283 H2 6LP 26 6LP H3 H3 H 0 1 N N N -3.016 -17.543 92.380 -3.581 -1.903 -0.762 H3 6LP 27 6LP H4 H4 H 0 1 N N N -3.017 -13.284 91.826 -6.885 0.363 0.705 H4 6LP 28 6LP H5 H5 H 0 1 N N N -4.298 -13.006 93.932 -5.333 2.022 1.653 H5 6LP 29 6LP H6 H6 H 0 1 N N N -4.887 -14.993 95.286 -2.904 1.726 1.396 H6 6LP 30 6LP H7 H7 H 0 1 N N N -3.673 -17.931 95.217 -1.329 -1.173 0.150 H7 6LP 31 6LP H8 H8 H 0 1 N N N -10.188 -17.897 96.169 2.634 -0.655 0.054 H8 6LP 32 6LP H9 H9 H 0 1 N N N -7.932 -15.114 93.808 3.204 3.579 -0.374 H9 6LP 33 6LP H10 H10 H 0 1 N N N -9.696 -13.417 94.168 5.629 3.185 -0.417 H10 6LP 34 6LP H11 H11 H 0 1 N N N -12.048 -17.184 96.932 6.182 -1.303 -0.003 H11 6LP 35 6LP H12 H12 H 0 1 N N N -13.506 -16.163 94.955 3.757 -2.280 1.064 H12 6LP 36 6LP H13 H13 H 0 1 N N N -14.066 -15.319 96.438 3.698 -2.447 -0.707 H13 6LP 37 6LP H14 H14 H 0 1 N N N -14.894 -17.243 97.386 5.821 -3.727 -0.657 H14 6LP 38 6LP H15 H15 H 0 1 N N N -13.605 -18.274 96.677 5.880 -3.560 1.114 H15 6LP 39 6LP H16 H16 H 0 1 N N N -15.735 -18.705 95.706 3.694 -4.866 -0.370 H16 6LP 40 6LP H17 H17 H 0 1 N N N -15.895 -17.152 95.226 4.906 -5.657 0.450 H17 6LP 41 # 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 6LP CLAV CAT SING N N 1 6LP CAT CAS DOUB Y N 2 6LP CAT CAU SING Y N 3 6LP CAS CAR SING Y N 4 6LP CAU CAP DOUB Y N 5 6LP CAR CAQ DOUB Y N 6 6LP CAP CAQ SING Y N 7 6LP CAP NAO SING N N 8 6LP C6 N1 DOUB Y N 9 6LP C6 C5 SING Y N 10 6LP N1 C2 SING Y N 11 6LP CAG CAH DOUB Y N 12 6LP CAG CAF SING Y N 13 6LP C5 C4 DOUB Y N 14 6LP C2 NAO SING N N 15 6LP C2 N3 DOUB Y N 16 6LP CAH NAI SING Y N 17 6LP C4 N3 SING Y N 18 6LP C4 CAF SING N N 19 6LP CAF CAE DOUB Y N 20 6LP NAI CAD DOUB Y N 21 6LP NAX CAA SING N N 22 6LP CAE CAD SING Y N 23 6LP CAD NAC SING N N 24 6LP CAB CAA SING N N 25 6LP CAB NAC SING N N 26 6LP C5 H1 SING N N 27 6LP C6 H2 SING N N 28 6LP CAU H3 SING N N 29 6LP CAS H4 SING N N 30 6LP CAR H5 SING N N 31 6LP CAQ H6 SING N N 32 6LP NAO H7 SING N N 33 6LP CAE H8 SING N N 34 6LP CAG H9 SING N N 35 6LP CAH H10 SING N N 36 6LP NAC H11 SING N N 37 6LP CAB H12 SING N N 38 6LP CAB H13 SING N N 39 6LP CAA H14 SING N N 40 6LP CAA H15 SING N N 41 6LP NAX H16 SING N N 42 6LP NAX H17 SING N N 43 # 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 6LP SMILES ACDLabs 12.01 "c1(nc(ncc1)Nc2cc(ccc2)Cl)c3cc(ncc3)NCCN" 6LP InChI InChI 1.03 "InChI=1S/C17H17ClN6/c18-13-2-1-3-14(11-13)23-17-22-8-5-15(24-17)12-4-7-20-16(10-12)21-9-6-19/h1-5,7-8,10-11H,6,9,19H2,(H,20,21)(H,22,23,24)" 6LP InChIKey InChI 1.03 OGZKVNUWPYUXNL-UHFFFAOYSA-N 6LP SMILES_CANONICAL CACTVS 3.385 "NCCNc1cc(ccn1)c2ccnc(Nc3cccc(Cl)c3)n2" 6LP SMILES CACTVS 3.385 "NCCNc1cc(ccn1)c2ccnc(Nc3cccc(Cl)c3)n2" 6LP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1cc(cc(c1)Cl)Nc2nccc(n2)c3ccnc(c3)NCCN" 6LP SMILES "OpenEye OEToolkits" 2.0.4 "c1cc(cc(c1)Cl)Nc2nccc(n2)c3ccnc(c3)NCCN" # 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 6LP "SYSTEMATIC NAME" ACDLabs 12.01 "N~1~-(4-{2-[(3-chlorophenyl)amino]pyrimidin-4-yl}pyridin-2-yl)ethane-1,2-diamine" 6LP "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "~{N}'-[4-[2-[(3-chlorophenyl)amino]pyrimidin-4-yl]pyridin-2-yl]ethane-1,2-diamine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6LP "Create component" 2016-05-02 RCSB 6LP "Initial release" 2016-05-18 RCSB #