data_V2A # _chem_comp.id V2A _chem_comp.name "neoseptin 3" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H34 N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "tert-butyl (2S)-2-({4-amino-3-[2-(4-hydroxyphenyl)ethyl]benzene-1-carbonyl}amino)-4-phenylbutanoate" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-06-17 _chem_comp.pdbx_modified_date 2021-03-01 _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 474.591 _chem_comp.one_letter_code ? _chem_comp.three_letter_code V2A _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 5IJC _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 V2A C10 C1 C 0 1 N N N -0.878 -11.716 60.229 -3.766 1.700 0.978 C10 V2A 1 V2A C16 C2 C 0 1 Y N N -2.468 -13.309 61.378 -5.904 2.685 1.827 C16 V2A 2 V2A C26 C3 C 0 1 Y N N -0.567 -12.891 52.382 2.972 0.218 -1.116 C26 V2A 3 V2A C28 C4 C 0 1 N N N -1.497 -15.183 53.184 4.982 0.904 0.164 C28 V2A 4 V2A O24 O1 O 0 1 N N N 0.317 -9.563 55.637 -0.342 -1.168 0.987 O24 V2A 5 V2A C02 C5 C 0 1 Y N N -0.028 -12.123 51.367 2.747 1.063 -2.200 C02 V2A 6 V2A C03 C6 C 0 1 Y N N 0.559 -10.898 51.649 1.448 1.419 -2.550 C03 V2A 7 V2A C04 C7 C 0 1 Y N N 0.605 -10.440 52.959 0.382 0.937 -1.827 C04 V2A 8 V2A C05 C8 C 0 1 Y N N 0.071 -11.212 53.976 0.604 0.089 -0.738 C05 V2A 9 V2A C06 C9 C 0 1 N N N 0.113 -10.705 55.422 -0.537 -0.430 0.040 C06 V2A 10 V2A C08 C10 C 0 1 N N S -0.096 -11.164 57.889 -2.928 -0.600 0.475 C08 V2A 11 V2A C09 C11 C 0 1 N N N -0.696 -12.233 58.797 -4.116 0.356 0.337 C09 V2A 12 V2A C11 C12 C 0 1 Y N N -1.179 -12.818 61.247 -4.935 2.641 0.843 C11 V2A 13 V2A C12 C13 C 0 1 Y N N -0.170 -13.318 62.051 -5.038 3.460 -0.266 C12 V2A 14 V2A C13 C14 C 0 1 Y N N -0.449 -14.309 62.978 -6.111 4.323 -0.391 C13 V2A 15 V2A C14 C15 C 0 1 Y N N -1.737 -14.802 63.108 -7.080 4.367 0.594 C14 V2A 16 V2A C15 C16 C 0 1 Y N N -2.747 -14.298 62.307 -6.977 3.547 1.702 C15 V2A 17 V2A C17 C17 C 0 1 N N N 1.339 -10.901 58.313 -3.315 -1.960 -0.046 C17 V2A 18 V2A C19 C18 C 0 1 N N N 2.912 -9.288 59.299 -4.652 -3.933 -0.038 C19 V2A 19 V2A C20 C19 C 0 1 N N N 2.807 -7.989 60.096 -3.437 -4.852 0.095 C20 V2A 20 V2A C21 C20 C 0 1 N N N 3.591 -8.980 57.964 -5.020 -3.785 -1.516 C21 V2A 21 V2A C22 C21 C 0 1 N N N 3.767 -10.256 60.118 -5.834 -4.536 0.723 C22 V2A 22 V2A C25 C22 C 0 1 Y N N -0.520 -12.436 53.696 1.910 -0.268 -0.389 C25 V2A 23 V2A C27 C23 C 0 1 N N N -1.205 -14.242 52.011 4.380 -0.170 -0.743 C27 V2A 24 V2A C29 C24 C 0 1 Y N N -2.064 -16.503 52.642 6.390 0.515 0.537 C29 V2A 25 V2A C30 C25 C 0 1 Y N N -3.368 -16.543 52.184 7.449 0.918 -0.255 C30 V2A 26 V2A C31 C26 C 0 1 Y N N -3.892 -17.723 51.682 8.740 0.564 0.085 C31 V2A 27 V2A C32 C27 C 0 1 Y N N -3.115 -18.865 51.638 8.974 -0.198 1.221 C32 V2A 28 V2A C34 C28 C 0 1 Y N N -1.807 -18.829 52.094 7.909 -0.601 2.013 C34 V2A 29 V2A C35 C29 C 0 1 Y N N -1.278 -17.647 52.595 6.620 -0.239 1.673 C35 V2A 30 V2A N01 N1 N 0 1 N N N -0.082 -12.612 49.997 3.823 1.553 -2.932 N01 V2A 31 V2A N07 N2 N 0 1 N N N -0.121 -11.639 56.515 -1.795 -0.085 -0.298 N07 V2A 32 V2A O18 O2 O 0 1 N N N 1.601 -9.773 59.124 -4.336 -2.628 0.515 O18 V2A 33 V2A O23 O3 O 0 1 N N N 2.171 -11.667 57.960 -2.707 -2.449 -0.968 O23 V2A 34 V2A O33 O4 O 0 1 N N N -3.659 -20.054 51.130 10.243 -0.548 1.556 O33 V2A 35 V2A H1 H1 H 0 1 N N N 0.047 -11.205 60.534 -3.540 1.551 2.034 H1 V2A 36 V2A H2 H2 H 0 1 N N N -1.712 -10.999 60.236 -2.896 2.126 0.477 H2 V2A 37 V2A H3 H3 H 0 1 N N N -3.258 -12.919 60.753 -5.826 2.042 2.691 H3 V2A 38 V2A H4 H4 H 0 1 N N N -0.567 -15.381 53.737 4.996 1.858 -0.361 H4 V2A 39 V2A H5 H5 H 0 1 N N N -2.231 -14.716 53.857 4.379 0.995 1.068 H5 V2A 40 V2A H6 H6 H 0 1 N N N 0.979 -10.302 50.852 1.277 2.075 -3.391 H6 V2A 41 V2A H7 H7 H 0 1 N N N 1.056 -9.485 53.184 -0.626 1.215 -2.099 H7 V2A 42 V2A H8 H8 H 0 1 N N N -0.680 -10.237 57.983 -2.646 -0.679 1.525 H8 V2A 43 V2A H9 H9 H 0 1 N N N -1.676 -12.532 58.398 -4.985 -0.071 0.838 H9 V2A 44 V2A H10 H10 H 0 1 N N N -0.026 -13.105 58.814 -4.342 0.505 -0.719 H10 V2A 45 V2A H11 H11 H 0 1 N N N 0.836 -12.936 61.956 -4.281 3.425 -1.035 H11 V2A 46 V2A H12 H12 H 0 1 N N N 0.341 -14.699 63.602 -6.191 4.963 -1.257 H12 V2A 47 V2A H13 H13 H 0 1 N N N -1.952 -15.575 63.830 -7.918 5.041 0.496 H13 V2A 48 V2A H14 H14 H 0 1 N N N -3.754 -14.676 62.406 -7.737 3.579 2.470 H14 V2A 49 V2A H15 H15 H 0 1 N N N 2.320 -8.189 61.062 -3.674 -5.831 -0.320 H15 V2A 50 V2A H16 H16 H 0 1 N N N 3.815 -7.583 60.270 -2.595 -4.422 -0.447 H16 V2A 51 V2A H17 H17 H 0 1 N N N 2.211 -7.259 59.530 -3.175 -4.957 1.148 H17 V2A 52 V2A H18 H18 H 0 1 N N N 4.609 -8.605 58.148 -5.258 -4.764 -1.931 H18 V2A 53 V2A H19 H19 H 0 1 N N N 3.642 -9.897 57.358 -5.886 -3.130 -1.611 H19 V2A 54 V2A H20 H20 H 0 1 N N N 3.011 -8.216 57.425 -4.178 -3.355 -2.059 H20 V2A 55 V2A H21 H21 H 0 1 N N N 3.267 -10.468 61.075 -5.572 -4.642 1.776 H21 V2A 56 V2A H22 H22 H 0 1 N N N 3.899 -11.193 59.557 -6.700 -3.881 0.628 H22 V2A 57 V2A H23 H23 H 0 1 N N N 4.751 -9.803 60.311 -6.072 -5.516 0.308 H23 V2A 58 V2A H24 H24 H 0 1 N N N -0.941 -13.031 54.493 2.085 -0.923 0.452 H24 V2A 59 V2A H25 H25 H 0 1 N N N -2.156 -14.037 51.497 4.366 -1.125 -0.218 H25 V2A 60 V2A H26 H26 H 0 1 N N N -0.521 -14.761 51.323 4.983 -0.262 -1.647 H26 V2A 61 V2A H27 H27 H 0 1 N N N -3.979 -15.653 52.218 7.267 1.511 -1.139 H27 V2A 62 V2A H28 H28 H 0 1 N N N -4.911 -17.751 51.324 9.568 0.878 -0.534 H28 V2A 63 V2A H29 H29 H 0 1 N N N -1.199 -19.721 52.060 8.088 -1.193 2.898 H29 V2A 64 V2A H30 H30 H 0 1 N N N -0.258 -17.617 52.947 5.791 -0.552 2.290 H30 V2A 65 V2A H31 H31 H 0 1 N N N -0.536 -13.503 49.978 3.668 2.142 -3.687 H31 V2A 66 V2A H32 H32 H 0 1 N N N -0.595 -11.965 49.432 4.729 1.305 -2.689 H32 V2A 67 V2A H33 H33 H 0 1 N N N -0.298 -12.604 56.321 -1.951 0.504 -1.053 H33 V2A 68 V2A H34 H34 H 0 1 N N N -3.006 -20.743 51.167 10.688 0.089 2.132 H34 V2A 69 # # 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 V2A N01 C02 SING N N 1 V2A O33 C32 SING N N 2 V2A C02 C03 DOUB Y N 3 V2A C02 C26 SING Y N 4 V2A C32 C31 DOUB Y N 5 V2A C32 C34 SING Y N 6 V2A C03 C04 SING Y N 7 V2A C31 C30 SING Y N 8 V2A C27 C26 SING N N 9 V2A C27 C28 SING N N 10 V2A C34 C35 DOUB Y N 11 V2A C30 C29 DOUB Y N 12 V2A C26 C25 DOUB Y N 13 V2A C35 C29 SING Y N 14 V2A C29 C28 SING N N 15 V2A C04 C05 DOUB Y N 16 V2A C25 C05 SING Y N 17 V2A C05 C06 SING N N 18 V2A C06 O24 DOUB N N 19 V2A C06 N07 SING N N 20 V2A N07 C08 SING N N 21 V2A C08 C17 SING N N 22 V2A C08 C09 SING N N 23 V2A O23 C17 DOUB N N 24 V2A C21 C19 SING N N 25 V2A C17 O18 SING N N 26 V2A C09 C10 SING N N 27 V2A O18 C19 SING N N 28 V2A C19 C20 SING N N 29 V2A C19 C22 SING N N 30 V2A C10 C11 SING N N 31 V2A C11 C16 DOUB Y N 32 V2A C11 C12 SING Y N 33 V2A C16 C15 SING Y N 34 V2A C12 C13 DOUB Y N 35 V2A C15 C14 DOUB Y N 36 V2A C13 C14 SING Y N 37 V2A C10 H1 SING N N 38 V2A C10 H2 SING N N 39 V2A C16 H3 SING N N 40 V2A C28 H4 SING N N 41 V2A C28 H5 SING N N 42 V2A C03 H6 SING N N 43 V2A C04 H7 SING N N 44 V2A C08 H8 SING N N 45 V2A C09 H9 SING N N 46 V2A C09 H10 SING N N 47 V2A C12 H11 SING N N 48 V2A C13 H12 SING N N 49 V2A C14 H13 SING N N 50 V2A C15 H14 SING N N 51 V2A C20 H15 SING N N 52 V2A C20 H16 SING N N 53 V2A C20 H17 SING N N 54 V2A C21 H18 SING N N 55 V2A C21 H19 SING N N 56 V2A C21 H20 SING N N 57 V2A C22 H21 SING N N 58 V2A C22 H22 SING N N 59 V2A C22 H23 SING N N 60 V2A C25 H24 SING N N 61 V2A C27 H25 SING N N 62 V2A C27 H26 SING N N 63 V2A C30 H27 SING N N 64 V2A C31 H28 SING N N 65 V2A C34 H29 SING N N 66 V2A C35 H30 SING N N 67 V2A N01 H31 SING N N 68 V2A N01 H32 SING N N 69 V2A N07 H33 SING N N 70 V2A O33 H34 SING N N 71 # # 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 V2A SMILES ACDLabs 12.01 "C(c1ccccc1)CC(C(OC(C)(C)C)=O)NC(=O)c2ccc(c(c2)CCc3ccc(cc3)O)N" V2A InChI InChI 1.03 "InChI=1S/C29H34N2O4/c1-29(2,3)35-28(34)26(18-12-20-7-5-4-6-8-20)31-27(33)23-14-17-25(30)22(19-23)13-9-21-10-15-24(32)16-11-21/h4-8,10-11,14-17,19,26,32H,9,12-13,18,30H2,1-3H3,(H,31,33)/t26-/m0/s1" V2A InChIKey InChI 1.03 OACODUCFPHHCIH-SANMLTNESA-N V2A SMILES_CANONICAL CACTVS 3.385 "CC(C)(C)OC(=O)[C@H](CCc1ccccc1)NC(=O)c2ccc(N)c(CCc3ccc(O)cc3)c2" V2A SMILES CACTVS 3.385 "CC(C)(C)OC(=O)[CH](CCc1ccccc1)NC(=O)c2ccc(N)c(CCc3ccc(O)cc3)c2" V2A SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)(C)OC(=O)[C@H](CCc1ccccc1)NC(=O)c2ccc(c(c2)CCc3ccc(cc3)O)N" V2A SMILES "OpenEye OEToolkits" 2.0.7 "CC(C)(C)OC(=O)C(CCc1ccccc1)NC(=O)c2ccc(c(c2)CCc3ccc(cc3)O)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 V2A "SYSTEMATIC NAME" ACDLabs 12.01 "tert-butyl (2S)-2-({4-amino-3-[2-(4-hydroxyphenyl)ethyl]benzene-1-carbonyl}amino)-4-phenylbutanoate" V2A "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{tert}-butyl (2~{S})-2-[[4-azanyl-3-[2-(4-hydroxyphenyl)ethyl]phenyl]carbonylamino]-4-phenyl-butanoate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site V2A "Create component" 2020-06-17 RCSB V2A "Initial release" 2020-07-01 RCSB V2A "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id V2A _pdbx_chem_comp_synonyms.name "tert-butyl (2S)-2-({4-amino-3-[2-(4-hydroxyphenyl)ethyl]benzene-1-carbonyl}amino)-4-phenylbutanoate" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##