data_DVP # _chem_comp.id DVP _chem_comp.name "METHYL 1-(4-{[(2,4-DIAMINOPTERIDIN-6-YL)METHYL]AMINO}BENZOYL)PIPERIDINE-4-CARBOXYLATE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H24 N8 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "1-{4-[(2,4-DIAMINO-PTERIDIN-6-YLMETHYL)-AMINO]-BENZOYL}-PIPERIDINE-4-CARBOXYLIC ACID METHYL ESTER" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-08-31 _chem_comp.pdbx_modified_date 2020-06-17 _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 436.467 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DVP _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 ? _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 DVP CAY CAY C 0 1 N N N -7.582 -16.242 41.651 -9.310 -3.139 -0.169 CAY DVP 1 DVP OAX OAX O 0 1 N N N -8.294 -15.519 40.620 -8.530 -1.994 0.265 OAX DVP 2 DVP CAW CAW C 0 1 N N N -8.275 -14.141 40.772 -7.192 -2.013 0.158 CAW DVP 3 DVP OBF OBF O 0 1 N N N -7.887 -13.640 41.831 -6.636 -2.984 -0.299 OBF DVP 4 DVP CAV CAV C 0 1 N N N -8.716 -13.193 39.621 -6.382 -0.824 0.608 CAV DVP 5 DVP CAU CAU C 0 1 N N N -10.079 -13.583 38.992 -4.895 -1.104 0.378 CAU DVP 6 DVP CAT CAT C 0 1 N N N -10.458 -12.664 37.796 -4.073 0.092 0.868 CAT DVP 7 DVP CAI CAI C 0 1 N N N -7.636 -13.171 38.539 -6.801 0.410 -0.194 CAI DVP 8 DVP CAH CAH C 0 1 N N N -7.931 -12.056 37.547 -6.000 1.624 0.290 CAH DVP 9 DVP NAG NAG N 0 1 N N N -9.273 -12.264 36.913 -4.568 1.308 0.208 NAG DVP 10 DVP CAF CAF C 0 1 N N N -9.424 -12.093 35.571 -3.723 2.119 -0.459 CAF DVP 11 DVP OAA OAA O 0 1 N N N -10.530 -12.241 35.053 -4.158 3.057 -1.099 OAA DVP 12 DVP CAE CAE C 0 1 Y N N -8.235 -11.672 34.686 -2.270 1.868 -0.414 CAE DVP 13 DVP CAS CAS C 0 1 Y N N -7.405 -10.642 35.131 -1.499 2.007 -1.572 CAS DVP 14 DVP CAR CAR C 0 1 Y N N -6.324 -10.198 34.385 -0.144 1.773 -1.527 CAR DVP 15 DVP CAD CAD C 0 1 Y N N -7.993 -12.253 33.453 -1.660 1.497 0.788 CAD DVP 16 DVP CAC CAC C 0 1 Y N N -6.917 -11.805 32.695 -0.305 1.259 0.825 CAC DVP 17 DVP CAQ CAQ C 0 1 Y N N -6.079 -10.780 33.157 0.460 1.398 -0.330 CAQ DVP 18 DVP N10 N10 N 0 1 N N N -5.021 -10.325 32.480 1.830 1.162 -0.287 N10 DVP 19 DVP C9 C9 C 0 1 N N N -4.920 -10.345 31.035 2.466 0.768 0.972 C9 DVP 20 DVP C6 C6 C 0 1 Y N N -4.016 -11.491 30.539 3.944 0.575 0.749 C6 DVP 21 DVP C7 C7 C 0 1 Y N N -2.637 -11.474 30.813 4.825 1.623 1.015 C7 DVP 22 DVP N8 N8 N 0 1 Y N N -1.841 -12.428 30.350 6.120 1.478 0.829 N8 DVP 23 DVP C8A C8A C 0 1 Y N N -2.359 -13.442 29.637 6.595 0.314 0.379 C8A DVP 24 DVP N1 N1 N 0 1 Y N N -1.561 -14.430 29.160 7.902 0.115 0.171 N1 DVP 25 DVP C2 C2 C 0 1 Y N N -2.078 -15.431 28.441 8.352 -1.041 -0.274 C2 DVP 26 DVP N2 N2 N 0 1 N N N -1.299 -16.393 27.998 9.713 -1.183 -0.467 N2 DVP 27 DVP N3 N3 N 0 1 Y N N -3.396 -15.474 28.169 7.567 -2.078 -0.546 N3 DVP 28 DVP C4 C4 C 0 1 Y N N -4.252 -14.525 28.589 6.253 -2.008 -0.383 C4 DVP 29 DVP N4 N4 N 0 1 N N N -5.535 -14.615 28.276 5.441 -3.085 -0.665 N4 DVP 30 DVP C4A C4A C 0 1 Y N N -3.747 -13.458 29.344 5.695 -0.747 0.109 C4A DVP 31 DVP N5 N5 N 0 1 Y N N -4.552 -12.488 29.804 4.391 -0.582 0.310 N5 DVP 32 DVP HAY1 1HAY H 0 0 N N N -8.184 -16.255 42.572 -9.133 -3.319 -1.229 HAY1 DVP 33 DVP HAY2 2HAY H 0 0 N N N -6.620 -15.747 41.848 -9.013 -4.018 0.403 HAY2 DVP 34 DVP HAY3 3HAY H 0 0 N N N -7.401 -17.274 41.317 -10.369 -2.940 -0.005 HAY3 DVP 35 DVP HAV HAV H 0 1 N N N -8.847 -12.194 40.061 -6.558 -0.645 1.668 HAV DVP 36 DVP HAU1 1HAU H 0 0 N N N -10.854 -13.471 39.765 -4.603 -1.997 0.931 HAU1 DVP 37 DVP HAU2 2HAU H 0 0 N N N -10.014 -14.620 38.630 -4.714 -1.258 -0.686 HAU2 DVP 38 DVP HAT1 1HAT H 0 0 N N N -10.865 -11.736 38.223 -4.182 0.193 1.948 HAT1 DVP 39 DVP HAT2 2HAT H 0 0 N N N -11.181 -13.206 37.168 -3.023 -0.058 0.618 HAT2 DVP 40 DVP HAI1 1HAI H 0 0 N N N -7.627 -14.136 38.012 -6.601 0.241 -1.252 HAI1 DVP 41 DVP HAI2 2HAI H 0 0 N N N -6.655 -12.997 39.005 -7.865 0.595 -0.049 HAI2 DVP 42 DVP HAH1 1HAH H 0 0 N N N -7.160 -12.062 36.763 -6.267 1.849 1.322 HAH1 DVP 43 DVP HAH2 2HAH H 0 0 N N N -7.927 -11.091 38.076 -6.222 2.483 -0.343 HAH2 DVP 44 DVP HAS HAS H 0 1 N N N -7.611 -10.177 36.084 -1.967 2.297 -2.502 HAS DVP 45 DVP HAR HAR H 0 1 N N N -5.685 -9.411 34.758 0.452 1.879 -2.421 HAR DVP 46 DVP HAD HAD H 0 1 N N N -8.631 -13.043 33.085 -2.253 1.390 1.684 HAD DVP 47 DVP HAC HAC H 0 1 N N N -6.723 -12.255 31.732 0.166 0.968 1.752 HAC DVP 48 DVP H10 H10 H 0 1 N N N -4.950 -9.359 32.730 2.363 1.259 -1.091 H10 DVP 49 DVP H91 1H9 H 0 1 N N N -4.476 -9.393 30.709 2.310 1.547 1.718 H91 DVP 50 DVP H92 2H9 H 0 1 N N N -5.927 -10.482 30.613 2.027 -0.166 1.324 H92 DVP 51 DVP H7 H7 H 0 1 N N N -2.221 -10.674 31.408 4.440 2.564 1.379 H7 DVP 52 DVP HN21 1HN2 H 0 0 N N N -0.444 -16.395 28.516 10.310 -0.442 -0.276 HN21 DVP 53 DVP HN22 2HN2 H 0 0 N N N -1.101 -16.243 27.029 10.072 -2.023 -0.793 HN22 DVP 54 DVP HN41 1HN4 H 0 0 N N N -5.800 -13.823 27.726 5.829 -3.912 -0.990 HN41 DVP 55 DVP HN42 2HN4 H 0 0 N N N -6.082 -14.638 29.113 4.482 -3.015 -0.539 HN42 DVP 56 # # 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 DVP CAY OAX SING N N 1 DVP CAY HAY1 SING N N 2 DVP CAY HAY2 SING N N 3 DVP CAY HAY3 SING N N 4 DVP OAX CAW SING N N 5 DVP CAW OBF DOUB N N 6 DVP CAW CAV SING N N 7 DVP CAV CAU SING N N 8 DVP CAV CAI SING N N 9 DVP CAV HAV SING N N 10 DVP CAU CAT SING N N 11 DVP CAU HAU1 SING N N 12 DVP CAU HAU2 SING N N 13 DVP CAT NAG SING N N 14 DVP CAT HAT1 SING N N 15 DVP CAT HAT2 SING N N 16 DVP CAI CAH SING N N 17 DVP CAI HAI1 SING N N 18 DVP CAI HAI2 SING N N 19 DVP CAH NAG SING N N 20 DVP CAH HAH1 SING N N 21 DVP CAH HAH2 SING N N 22 DVP NAG CAF SING N N 23 DVP CAF OAA DOUB N N 24 DVP CAF CAE SING N N 25 DVP CAE CAS SING Y N 26 DVP CAE CAD DOUB Y N 27 DVP CAS CAR DOUB Y N 28 DVP CAS HAS SING N N 29 DVP CAR CAQ SING Y N 30 DVP CAR HAR SING N N 31 DVP CAD CAC SING Y N 32 DVP CAD HAD SING N N 33 DVP CAC CAQ DOUB Y N 34 DVP CAC HAC SING N N 35 DVP CAQ N10 SING N N 36 DVP N10 C9 SING N N 37 DVP N10 H10 SING N N 38 DVP C9 C6 SING N N 39 DVP C9 H91 SING N N 40 DVP C9 H92 SING N N 41 DVP C6 C7 SING Y N 42 DVP C6 N5 DOUB Y N 43 DVP C7 N8 DOUB Y N 44 DVP C7 H7 SING N N 45 DVP N8 C8A SING Y N 46 DVP C8A N1 SING Y N 47 DVP C8A C4A DOUB Y N 48 DVP N1 C2 DOUB Y N 49 DVP C2 N2 SING N N 50 DVP C2 N3 SING Y N 51 DVP N2 HN21 SING N N 52 DVP N2 HN22 SING N N 53 DVP N3 C4 DOUB Y N 54 DVP C4 N4 SING N N 55 DVP C4 C4A SING Y N 56 DVP N4 HN41 SING N N 57 DVP N4 HN42 SING N N 58 DVP C4A N5 SING Y N 59 # # 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 DVP SMILES ACDLabs 10.04 "O=C(c3ccc(NCc1nc2c(nc1)nc(nc2N)N)cc3)N4CCC(C(=O)OC)CC4" DVP SMILES_CANONICAL CACTVS 3.341 "COC(=O)C1CCN(CC1)C(=O)c2ccc(NCc3cnc4nc(N)nc(N)c4n3)cc2" DVP SMILES CACTVS 3.341 "COC(=O)C1CCN(CC1)C(=O)c2ccc(NCc3cnc4nc(N)nc(N)c4n3)cc2" DVP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "COC(=O)C1CCN(CC1)C(=O)c2ccc(cc2)NCc3cnc4c(n3)c(nc(n4)N)N" DVP SMILES "OpenEye OEToolkits" 1.5.0 "COC(=O)C1CCN(CC1)C(=O)c2ccc(cc2)NCc3cnc4c(n3)c(nc(n4)N)N" DVP InChI InChI 1.03 "InChI=1S/C21H24N8O3/c1-32-20(31)13-6-8-29(9-7-13)19(30)12-2-4-14(5-3-12)24-10-15-11-25-18-16(26-15)17(22)27-21(23)28-18/h2-5,11,13,24H,6-10H2,1H3,(H4,22,23,25,27,28)" DVP InChIKey InChI 1.03 NYNAFINLHQEHKU-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 DVP "SYSTEMATIC NAME" ACDLabs 10.04 "methyl 1-[(4-{[(2,4-diaminopteridin-6-yl)methyl]amino}phenyl)carbonyl]piperidine-4-carboxylate" DVP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "methyl 1-[4-[(2,4-diaminopteridin-6-yl)methylamino]phenyl]carbonylpiperidine-4-carboxylate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site DVP "Create component" 2005-08-31 RCSB DVP "Modify descriptor" 2011-06-04 RCSB DVP "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id DVP _pdbx_chem_comp_synonyms.name "1-{4-[(2,4-DIAMINO-PTERIDIN-6-YLMETHYL)-AMINO]-BENZOYL}-PIPERIDINE-4-CARBOXYLIC ACID METHYL ESTER" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##