data_11V # _chem_comp.id 11V _chem_comp.name "1-[(2R)-2-chloro-2-phenylethyl]-6-{[2-(morpholin-4-yl)ethyl]sulfanyl}-N-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H27 Cl N6 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-10-01 _chem_comp.pdbx_modified_date 2015-02-27 _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 495.039 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 11V _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 4H7G _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 11V CAP CAP C 0 1 N N N -5.103 9.538 27.562 -5.674 3.441 0.428 CAP 11V 1 11V CAM CAM C 0 1 N N N -4.709 10.984 27.336 -7.113 2.992 0.696 CAM 11V 2 11V OAX OAX O 0 1 N N N -5.468 11.520 26.225 -7.593 2.250 -0.429 OAX 11V 3 11V CAN CAN C 0 1 N N N -6.920 11.419 26.350 -6.808 1.095 -0.734 CAN 11V 4 11V CAQ CAQ C 0 1 N N N -7.324 9.972 26.647 -5.365 1.525 -1.016 CAQ 11V 5 11V NBG NBG N 0 1 N N N -6.555 9.461 27.797 -4.844 2.262 0.144 NBG 11V 6 11V CAR CAR C 0 1 N N N -6.941 8.101 28.169 -3.440 2.644 -0.064 CAR 11V 7 11V CAO CAO C 0 1 N N N -6.682 7.935 29.661 -2.570 1.386 -0.108 CAO 11V 8 11V SAY SAY S 0 1 N N N -7.537 6.499 30.390 -0.841 1.857 -0.363 SAY 11V 9 11V C2 C2 C 0 1 Y N N -6.195 5.558 30.835 -0.089 0.264 -0.374 C2 11V 10 11V N1 N1 N 0 1 Y N N -6.355 4.667 31.815 -0.857 -0.808 -0.212 N1 11V 11 11V C6 C6 C 0 1 Y N N -5.323 3.903 32.191 -0.339 -2.030 -0.213 C6 11V 12 11V NAW NAW N 0 1 N N N -5.474 3.010 33.173 -1.145 -3.139 -0.045 NAW 11V 13 11V CAZ CAZ C 0 1 Y N N -6.463 3.217 34.067 -2.503 -2.978 0.246 CAZ 11V 14 11V CAH CAH C 0 1 Y N N -7.769 2.790 33.800 -3.431 -3.895 -0.233 CAH 11V 15 11V CAD CAD C 0 1 Y N N -8.780 2.997 34.741 -4.772 -3.734 0.056 CAD 11V 16 11V CAB CAB C 0 1 Y N N -8.491 3.624 35.958 -5.191 -2.661 0.822 CAB 11V 17 11V CAE CAE C 0 1 Y N N -7.189 4.045 36.239 -4.271 -1.747 1.300 CAE 11V 18 11V CAI CAI C 0 1 Y N N -6.186 3.849 35.288 -2.928 -1.905 1.019 CAI 11V 19 11V N3 N3 N 0 1 Y N N -5.004 5.690 30.227 1.220 0.179 -0.548 N3 11V 20 11V C4 C4 C 0 1 Y N N -3.968 4.918 30.609 1.827 -1.006 -0.562 C4 11V 21 11V C5 C5 C 0 1 Y N N -4.124 4.014 31.592 1.052 -2.170 -0.390 C5 11V 22 11V CAL CAL C 0 1 Y N N -2.949 3.397 31.737 1.937 -3.268 -0.447 CAL 11V 23 11V NAT NAT N 0 1 Y N N -2.084 3.928 30.859 3.144 -2.816 -0.638 NAT 11V 24 11V NBH NBH N 0 1 Y N N -2.706 4.845 30.168 3.117 -1.418 -0.715 NBH 11V 25 11V CAS CAS C 0 1 N N N -2.165 5.716 29.064 4.277 -0.547 -0.924 CAS 11V 26 11V CBF CBF C 0 1 N N R -1.155 6.735 29.631 4.876 -0.161 0.430 CBF 11V 27 11V CLA CLA CL 0 0 N N N -1.908 7.626 31.031 3.689 0.838 1.349 CLA 11V 28 11V CBA CBA C 0 1 Y N N -0.675 7.625 28.648 6.139 0.632 0.213 CBA 11V 29 11V CAJ CAJ C 0 1 Y N N 0.666 7.553 28.269 7.356 0.119 0.620 CAJ 11V 30 11V CAF CAF C 0 1 Y N N 1.191 8.413 27.303 8.514 0.847 0.421 CAF 11V 31 11V CAC CAC C 0 1 Y N N 0.369 9.359 26.701 8.455 2.088 -0.185 CAC 11V 32 11V CAG CAG C 0 1 Y N N -0.975 9.443 27.076 7.238 2.601 -0.593 CAG 11V 33 11V CAK CAK C 0 1 Y N N -1.500 8.580 28.043 6.081 1.870 -0.399 CAK 11V 34 11V H1 H1 H 0 1 N N N -4.842 8.943 26.674 -5.656 4.114 -0.429 H1 11V 35 11V H2 H2 H 0 1 N N N -4.567 9.144 28.438 -5.285 3.957 1.305 H2 11V 36 11V H3 H3 H 0 1 N N N -3.634 11.040 27.108 -7.139 2.362 1.585 H3 11V 37 11V H4 H4 H 0 1 N N N -4.923 11.569 28.243 -7.745 3.867 0.852 H4 11V 38 11V H5 H5 H 0 1 N N N -7.260 12.067 27.171 -6.824 0.409 0.113 H5 11V 39 11V H6 H6 H 0 1 N N N -7.389 11.742 25.409 -7.218 0.598 -1.613 H6 11V 40 11V H7 H7 H 0 1 N N N -8.398 9.934 26.881 -4.751 0.642 -1.194 H7 11V 41 11V H8 H8 H 0 1 N N N -7.119 9.348 25.765 -5.343 2.167 -1.896 H8 11V 42 11V H10 H10 H 0 1 N N N -8.008 7.943 27.955 -3.346 3.184 -1.005 H10 11V 43 11V H11 H11 H 0 1 N N N -6.342 7.374 27.602 -3.113 3.283 0.757 H11 11V 44 11V H12 H12 H 0 1 N N N -5.600 7.812 29.815 -2.665 0.846 0.834 H12 11V 45 11V H13 H13 H 0 1 N N N -7.025 8.844 30.177 -2.898 0.747 -0.928 H13 11V 46 11V H14 H14 H 0 1 N N N -4.873 2.214 33.243 -0.769 -4.029 -0.128 H14 11V 47 11V H15 H15 H 0 1 N N N -7.995 2.300 32.865 -3.104 -4.733 -0.831 H15 11V 48 11V H16 H16 H 0 1 N N N -9.788 2.672 34.529 -5.493 -4.446 -0.315 H16 11V 49 11V H17 H17 H 0 1 N N N -9.277 3.783 36.682 -6.240 -2.536 1.046 H17 11V 50 11V H18 H18 H 0 1 N N N -6.961 4.518 37.183 -4.601 -0.910 1.897 H18 11V 51 11V H19 H19 H 0 1 N N N -5.182 4.189 35.496 -2.209 -1.193 1.396 H19 11V 52 11V H20 H20 H 0 1 N N N -2.732 2.606 32.440 1.661 -4.308 -0.350 H20 11V 53 11V H21 H21 H 0 1 N N N -2.996 6.256 28.588 5.025 -1.075 -1.515 H21 11V 54 11V H22 H22 H 0 1 N N N -1.662 5.084 28.317 3.965 0.353 -1.454 H22 11V 55 11V H23 H23 H 0 1 N N N -0.315 6.174 30.066 5.107 -1.064 0.996 H23 11V 56 11V H24 H24 H 0 1 N N N 1.309 6.819 28.731 7.402 -0.851 1.094 H24 11V 57 11V H25 H25 H 0 1 N N N 2.232 8.344 27.024 9.465 0.446 0.740 H25 11V 58 11V H26 H26 H 0 1 N N N 0.766 10.024 25.949 9.360 2.658 -0.336 H26 11V 59 11V H27 H27 H 0 1 N N N -1.614 10.181 26.615 7.192 3.570 -1.066 H27 11V 60 11V H28 H28 H 0 1 N N N -2.541 8.650 28.323 5.130 2.271 -0.718 H28 11V 61 # 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 11V OAX CAN SING N N 1 11V OAX CAM SING N N 2 11V CAN CAQ SING N N 3 11V CAQ NBG SING N N 4 11V CAC CAG DOUB Y N 5 11V CAC CAF SING Y N 6 11V CAG CAK SING Y N 7 11V CAF CAJ DOUB Y N 8 11V CAM CAP SING N N 9 11V CAP NBG SING N N 10 11V NBG CAR SING N N 11 11V CAK CBA DOUB Y N 12 11V CAR CAO SING N N 13 11V CAJ CBA SING Y N 14 11V CBA CBF SING N N 15 11V CAS CBF SING N N 16 11V CAS NBH SING N N 17 11V CBF CLA SING N N 18 11V CAO SAY SING N N 19 11V NBH C4 SING Y N 20 11V NBH NAT SING Y N 21 11V N3 C4 DOUB Y N 22 11V N3 C2 SING Y N 23 11V SAY C2 SING N N 24 11V C4 C5 SING Y N 25 11V C2 N1 DOUB Y N 26 11V NAT CAL DOUB Y N 27 11V C5 CAL SING Y N 28 11V C5 C6 DOUB Y N 29 11V N1 C6 SING Y N 30 11V C6 NAW SING N N 31 11V NAW CAZ SING N N 32 11V CAH CAZ DOUB Y N 33 11V CAH CAD SING Y N 34 11V CAZ CAI SING Y N 35 11V CAD CAB DOUB Y N 36 11V CAI CAE DOUB Y N 37 11V CAB CAE SING Y N 38 11V CAP H1 SING N N 39 11V CAP H2 SING N N 40 11V CAM H3 SING N N 41 11V CAM H4 SING N N 42 11V CAN H5 SING N N 43 11V CAN H6 SING N N 44 11V CAQ H7 SING N N 45 11V CAQ H8 SING N N 46 11V CAR H10 SING N N 47 11V CAR H11 SING N N 48 11V CAO H12 SING N N 49 11V CAO H13 SING N N 50 11V NAW H14 SING N N 51 11V CAH H15 SING N N 52 11V CAD H16 SING N N 53 11V CAB H17 SING N N 54 11V CAE H18 SING N N 55 11V CAI H19 SING N N 56 11V CAL H20 SING N N 57 11V CAS H21 SING N N 58 11V CAS H22 SING N N 59 11V CBF H23 SING N N 60 11V CAJ H24 SING N N 61 11V CAF H25 SING N N 62 11V CAC H26 SING N N 63 11V CAG H27 SING N N 64 11V CAK H28 SING N N 65 # 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 11V SMILES ACDLabs 12.01 "ClC(c1ccccc1)Cn4ncc3c(nc(SCCN2CCOCC2)nc34)Nc5ccccc5" 11V InChI InChI 1.03 "InChI=1S/C25H27ClN6OS/c26-22(19-7-3-1-4-8-19)18-32-24-21(17-27-32)23(28-20-9-5-2-6-10-20)29-25(30-24)34-16-13-31-11-14-33-15-12-31/h1-10,17,22H,11-16,18H2,(H,28,29,30)/t22-/m0/s1" 11V InChIKey InChI 1.03 VXPRLPJXOGZRAZ-QFIPXVFZSA-N 11V SMILES_CANONICAL CACTVS 3.370 "Cl[C@@H](Cn1ncc2c(Nc3ccccc3)nc(SCCN4CCOCC4)nc12)c5ccccc5" 11V SMILES CACTVS 3.370 "Cl[CH](Cn1ncc2c(Nc3ccccc3)nc(SCCN4CCOCC4)nc12)c5ccccc5" 11V SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)[C@H](Cn2c3c(cn2)c(nc(n3)SCCN4CCOCC4)Nc5ccccc5)Cl" 11V SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)C(Cn2c3c(cn2)c(nc(n3)SCCN4CCOCC4)Nc5ccccc5)Cl" # 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 11V "SYSTEMATIC NAME" ACDLabs 12.01 "1-[(2R)-2-chloro-2-phenylethyl]-6-{[2-(morpholin-4-yl)ethyl]sulfanyl}-N-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine" 11V "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "1-[(2R)-2-chloranyl-2-phenyl-ethyl]-6-(2-morpholin-4-ylethylsulfanyl)-N-phenyl-pyrazolo[3,4-d]pyrimidin-4-amine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 11V "Create component" 2012-10-01 RCSB 11V "Initial release" 2015-03-04 RCSB #