data_AN2
#
_chem_comp.id AN2
_chem_comp.name "AMP PHOSPHORAMIDATE"
_chem_comp.type NON-POLYMER
_chem_comp.pdbx_type HETAIN
_chem_comp.formula "C10 H16 N6 O9 P2"
_chem_comp.mon_nstd_parent_comp_id ?
_chem_comp.pdbx_synonyms ?
_chem_comp.pdbx_formal_charge 0
_chem_comp.pdbx_initial_date 2004-12-17
_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 426.216
_chem_comp.one_letter_code ?
_chem_comp.three_letter_code AN2
_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 EBI
#
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.pdbx_backbone_atom_flag
_chem_comp_atom.pdbx_n_terminal_atom_flag
_chem_comp_atom.pdbx_c_terminal_atom_flag
_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
AN2 N3B N3B N 0 1 N N N N N N -24.288 37.133 38.298 -6.478 2.318 -1.130 N3B AN2 1
AN2 PB PB P 0 1 N N S N N N -23.254 37.553 39.529 -5.565 1.274 -0.176 PB AN2 2
AN2 O2B O2B O 0 1 N N N N N N -21.802 37.412 38.879 -4.927 2.093 1.055 O2B AN2 3
AN2 O1B O1B O 0 1 N N N N N N -23.473 38.944 39.989 -6.434 0.196 0.346 O1B AN2 4
AN2 O3A O3A O 0 1 N N N N N N -23.434 36.259 40.586 -4.384 0.631 -1.062 O3A AN2 5
AN2 PA PA P 0 1 N N S N N N -22.856 35.851 42.104 -3.556 -0.350 -0.091 PA AN2 6
AN2 O1A O1A O 0 1 N N N N N N -21.880 34.754 41.966 -3.415 0.278 1.242 O1A AN2 7
AN2 O2A O2A O 0 1 N N N N N N -22.478 37.011 42.990 -4.341 -1.749 0.055 O2A AN2 8
AN2 "O5'" O5* O 0 1 N N N N N N -24.263 35.151 42.436 -2.096 -0.617 -0.716 "O5'" AN2 9
AN2 "C5'" C5* C 0 1 N N N N N N -25.507 35.927 42.231 -1.373 -1.393 0.241 "C5'" AN2 10
AN2 "C4'" C4* C 0 1 N N R N N N -26.503 35.748 43.431 0.031 -1.683 -0.294 "C4'" AN2 11
AN2 "O4'" O4* O 0 1 N N N N N N -26.881 34.332 43.272 0.794 -0.460 -0.391 "O4'" AN2 12
AN2 "C3'" C3* C 0 1 N N S N N N -25.996 35.853 44.869 0.819 -2.561 0.704 "C3'" AN2 13
AN2 "O3'" O3* O 0 1 N N N N N N -26.132 37.187 45.419 0.774 -3.933 0.307 "O3'" AN2 14
AN2 "C2'" C2* C 0 1 N N R N N N -26.898 34.814 45.604 2.265 -2.019 0.621 "C2'" AN2 15
AN2 "O2'" O2* O 0 1 N N N N N N -28.196 35.340 46.009 3.158 -3.041 0.174 "O2'" AN2 16
AN2 "C1'" C1* C 0 1 N N R N N N -27.013 33.636 44.574 2.177 -0.876 -0.414 "C1'" AN2 17
AN2 N9 N9 N 0 1 Y N N N N N -25.898 32.573 44.892 3.050 0.234 -0.023 N9 AN2 18
AN2 C8 C8 C 0 1 Y N N N N N -24.681 32.586 44.327 2.687 1.328 0.704 C8 AN2 19
AN2 N7 N7 N 0 1 Y N N N N N -23.947 31.581 44.853 3.711 2.114 0.867 N7 AN2 20
AN2 C5 C5 C 0 1 Y N N N N N -24.662 30.927 45.761 4.795 1.573 0.261 C5 AN2 21
AN2 C4 C4 C 0 1 Y N N N N N -25.911 31.541 45.789 4.383 0.363 -0.322 C4 AN2 22
AN2 N3 N3 N 0 1 Y N N N N N -26.829 31.058 46.665 5.270 -0.368 -0.989 N3 AN2 23
AN2 C2 C2 C 0 1 Y N N N N N -26.596 30.021 47.470 6.517 0.035 -1.108 C2 AN2 24
AN2 N1 N1 N 0 1 Y N N N N N -25.382 29.367 47.457 6.950 1.166 -0.582 N1 AN2 25
AN2 C6 C6 C 0 1 Y N N N N N -24.382 29.839 46.592 6.135 1.963 0.102 C6 AN2 26
AN2 N6 N6 N 0 1 N N N N N N -23.201 29.246 46.557 6.598 3.147 0.649 N6 AN2 27
AN2 H3B1 1H3B H 0 0 N N N N N N -24.267 37.839 37.590 -7.201 2.695 -0.537 H3B1 AN2 28
AN2 H3B2 2H3B H 0 0 N N N N N N -25.218 37.049 38.657 -5.874 3.088 -1.377 H3B2 AN2 29
AN2 HO2B BHO2 H 0 0 N N N N N N -21.880 37.384 37.933 -4.369 2.784 0.672 HO2B AN2 30
AN2 HO2A AHO2 H 0 0 N N N N N N -22.399 36.711 43.888 -4.411 -2.124 -0.833 HO2A AN2 31
AN2 "H5'1" 1H5* H 0 0 N N N N N N -25.997 35.559 41.317 -1.896 -2.333 0.418 "H5'1" AN2 32
AN2 "H5'2" 2H5* H 0 0 N N N N N N -25.249 36.992 42.141 -1.297 -0.838 1.177 "H5'2" AN2 33
AN2 "H4'" H4* H 0 1 N N N N N N -27.243 36.559 43.360 -0.028 -2.172 -1.266 "H4'" AN2 34
AN2 "H3'" H3* H 0 1 N N N N N N -24.919 35.654 44.966 0.422 -2.443 1.712 "H3'" AN2 35
AN2 HA HA H 0 1 N N N N N N -26.162 37.138 46.367 1.280 -4.431 0.964 HA AN2 36
AN2 "H2'" H2* H 0 1 N N N N N N -26.462 34.502 46.565 2.584 -1.632 1.589 "H2'" AN2 37
AN2 HB HB H 0 1 N N N N N N -28.212 35.454 46.952 3.123 -3.751 0.830 HB AN2 38
AN2 "H1'" H1* H 0 1 N N N N N N -27.946 33.053 44.595 2.448 -1.240 -1.405 "H1'" AN2 39
AN2 H8 H8 H 0 1 N N N N N N -24.344 33.285 43.576 1.695 1.515 1.088 H8 AN2 40
AN2 H2 H2 H 0 1 N N N N N N -27.371 29.687 48.144 7.213 -0.583 -1.656 H2 AN2 41
AN2 H6N1 1H6N H 0 0 N N N N N N -22.523 29.826 47.009 7.527 3.404 0.535 H6N1 AN2 42
AN2 H6N2 2H6N H 0 0 N N N N N N -22.931 29.096 45.606 5.993 3.723 1.142 H6N2 AN2 43
#
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
AN2 N3B PB SING N N 1
AN2 N3B H3B1 SING N N 2
AN2 N3B H3B2 SING N N 3
AN2 PB O2B SING N N 4
AN2 PB O1B DOUB N N 5
AN2 PB O3A SING N N 6
AN2 O2B HO2B SING N N 7
AN2 O3A PA SING N N 8
AN2 PA O1A DOUB N N 9
AN2 PA O2A SING N N 10
AN2 PA "O5'" SING N N 11
AN2 O2A HO2A SING N N 12
AN2 "O5'" "C5'" SING N N 13
AN2 "C5'" "C4'" SING N N 14
AN2 "C5'" "H5'1" SING N N 15
AN2 "C5'" "H5'2" SING N N 16
AN2 "C4'" "O4'" SING N N 17
AN2 "C4'" "C3'" SING N N 18
AN2 "C4'" "H4'" SING N N 19
AN2 "O4'" "C1'" SING N N 20
AN2 "C3'" "O3'" SING N N 21
AN2 "C3'" "C2'" SING N N 22
AN2 "C3'" "H3'" SING N N 23
AN2 "O3'" HA SING N N 24
AN2 "C2'" "O2'" SING N N 25
AN2 "C2'" "C1'" SING N N 26
AN2 "C2'" "H2'" SING N N 27
AN2 "O2'" HB SING N N 28
AN2 "C1'" N9 SING N N 29
AN2 "C1'" "H1'" SING N N 30
AN2 N9 C8 SING Y N 31
AN2 N9 C4 SING Y N 32
AN2 C8 N7 DOUB Y N 33
AN2 C8 H8 SING N N 34
AN2 N7 C5 SING Y N 35
AN2 C5 C4 DOUB Y N 36
AN2 C5 C6 SING Y N 37
AN2 C4 N3 SING Y N 38
AN2 N3 C2 DOUB Y N 39
AN2 C2 N1 SING Y N 40
AN2 C2 H2 SING N N 41
AN2 N1 C6 DOUB Y N 42
AN2 C6 N6 SING N N 43
AN2 N6 H6N1 SING N N 44
AN2 N6 H6N2 SING N N 45
#
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
AN2 SMILES ACDLabs 10.04 O=P(O)(OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)N
AN2 SMILES_CANONICAL CACTVS 3.341 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@](N)(O)=O)[C@@H](O)[C@H]3O
AN2 SMILES CACTVS 3.341 Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](N)(O)=O)[CH](O)[CH]3O
AN2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(N)O)O)O)N
AN2 SMILES "OpenEye OEToolkits" 1.5.0 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(N)O)O)O)N
AN2 InChI InChI 1.03 InChI=1S/C10H16N6O9P2/c11-8-5-9(14-2-13-8)16(3-15-5)10-7(18)6(17)4(24-10)1-23-27(21,22)25-26(12,19)20/h2-4,6-7,10,17-18H,1H2,(H,21,22)(H2,11,13,14)(H3,12,19,20)/t4-,6-,7-,10-/m1/s1
AN2 InChIKey InChI 1.03 FQMDCEJHLOLKLI-KQYNXXCUSA-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
AN2 "SYSTEMATIC NAME" ACDLabs 10.04 "5'-O-[(S)-{[(S)-amino(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]adenosine"
AN2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxyphosphonamidic acid"
#
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
AN2 'Create component' 2004-12-17 EBI
AN2 'Modify descriptor' 2011-06-04 RCSB
#
loop_
_software.name
_software.version
_software.description
rdkit 2023.09.6 'Core functionality.'
pdbeccdutils 0.8.6 'Wrapper to provide 2D templates and molecular fragments.'
#
loop_
_pdbe_chem_comp_atom_depiction.comp_id
_pdbe_chem_comp_atom_depiction.atom_id
_pdbe_chem_comp_atom_depiction.element
_pdbe_chem_comp_atom_depiction.model_Cartn_x
_pdbe_chem_comp_atom_depiction.model_Cartn_y
_pdbe_chem_comp_atom_depiction.pdbx_ordinal
AN2 N3B N 9.121 7.630 1
AN2 PB P 8.116 6.518 2
AN2 O2B O 7.003 7.523 3
AN2 O1B O 9.229 5.512 4
AN2 O3A O 7.110 5.404 5
AN2 PA P 7.571 3.977 6
AN2 O1A O 8.998 4.438 7
AN2 O2A O 6.144 3.516 8
AN2 "O5'" O 8.032 2.550 9
AN2 "C5'" C 7.027 1.437 10
AN2 "C4'" C 7.487 0.009 11
AN2 "O4'" O 6.604 -1.203 12
AN2 "C3'" C 8.913 -0.457 13
AN2 "O3'" O 10.129 0.423 14
AN2 "C2'" C 8.911 -1.957 15
AN2 "O2'" O 10.123 -2.840 16
AN2 "C1'" C 7.483 -2.418 17
AN2 N9 N 7.018 -3.843 18
AN2 C8 C 7.893 -5.051 19
AN2 N7 N 7.018 -6.258 20
AN2 C5 C 5.598 -5.801 21
AN2 C4 C 5.598 -4.301 22
AN2 N3 N 4.299 -3.550 23
AN2 C2 C 3.000 -4.301 24
AN2 N1 N 3.000 -5.801 25
AN2 C6 C 4.299 -6.551 26
AN2 N6 N 4.299 -8.050 27
#
loop_
_pdbe_chem_comp_bond_depiction.comp_id
_pdbe_chem_comp_bond_depiction.atom_id_1
_pdbe_chem_comp_bond_depiction.atom_id_2
_pdbe_chem_comp_bond_depiction.value_order
_pdbe_chem_comp_bond_depiction.bond_dir
_pdbe_chem_comp_bond_depiction.pdbx_ordinal
AN2 PB N3B SINGLE BEGINWEDGE 1
AN2 PB O2B SINGLE NONE 2
AN2 PB O1B DOUBLE NONE 3
AN2 PB O3A SINGLE NONE 4
AN2 O3A PA SINGLE NONE 5
AN2 PA O1A DOUBLE NONE 6
AN2 PA O2A SINGLE BEGINWEDGE 7
AN2 PA "O5'" SINGLE NONE 8
AN2 "O5'" "C5'" SINGLE NONE 9
AN2 "C4'" "C5'" SINGLE BEGINDASH 10
AN2 "C4'" "O4'" SINGLE NONE 11
AN2 "C4'" "C3'" SINGLE NONE 12
AN2 "O4'" "C1'" SINGLE NONE 13
AN2 "C3'" "O3'" SINGLE BEGINWEDGE 14
AN2 "C3'" "C2'" SINGLE NONE 15
AN2 "C2'" "O2'" SINGLE BEGINWEDGE 16
AN2 "C2'" "C1'" SINGLE NONE 17
AN2 "C1'" N9 SINGLE BEGINDASH 18
AN2 N9 C8 SINGLE NONE 19
AN2 N9 C4 SINGLE NONE 20
AN2 C8 N7 DOUBLE NONE 21
AN2 N7 C5 SINGLE NONE 22
AN2 C5 C4 DOUBLE NONE 23
AN2 C5 C6 SINGLE NONE 24
AN2 C4 N3 SINGLE NONE 25
AN2 N3 C2 DOUBLE NONE 26
AN2 C2 N1 SINGLE NONE 27
AN2 N1 C6 DOUBLE NONE 28
AN2 C6 N6 SINGLE NONE 29
#
loop_
_pdbe_chem_comp_substructure.comp_id
_pdbe_chem_comp_substructure.substructure_name
_pdbe_chem_comp_substructure.id
_pdbe_chem_comp_substructure.substructure_type
_pdbe_chem_comp_substructure.substructure_smiles
_pdbe_chem_comp_substructure.substructure_inchis
_pdbe_chem_comp_substructure.substructure_inchikeys
AN2 MurckoScaffold S1 scaffold 'c1ncc2ncn([C@H]3CCCO3)c2n1' InChI=1S/C9H10N4O/c1-2-8(14-3-1)13-6-12-7-4-10-5-11-9(7)13/h4-6,8H,1-3H2/t8-/m1/s1 DAKONNSVCLKUJN-MRVPVSSYSA-N
AN2 adenine F1 fragment 'Nc1ncnc2nc[nH]c12' InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10) GFFGJBXGBJISGV-UHFFFAOYSA-N
AN2 imidazole F2 fragment 'c1c[nH]cn1' InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5) RAXXELZNTBOGNW-UHFFFAOYSA-N
AN2 phosphate F3 fragment O=P(O)(O)O InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4) NBIIXXVUZAFLBC-UHFFFAOYSA-N
AN2 purine F4 fragment 'c1ncc2[nH]cnc2n1' InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9) KDCGOANMDULRCW-UHFFFAOYSA-N
AN2 pyrimidine F5 fragment c1cncnc1 InChI=1S/C4H4N2/c1-2-5-4-6-3-1/h1-4H CZPWVGJYEJSRLH-UHFFFAOYSA-N
AN2 ribose F6 fragment OCC1OCC(O)C1O InChI=1S/C5H10O4/c6-1-4-5(8)3(7)2-9-4/h3-8H,1-2H2 KZVAAIRBJJYZOW-UHFFFAOYSA-N
#
loop_
_pdbe_chem_comp_substructure_mapping.comp_id
_pdbe_chem_comp_substructure_mapping.atom_id
_pdbe_chem_comp_substructure_mapping.substructure_id
_pdbe_chem_comp_substructure_mapping.substructure_ordinal
AN2 "C4'" S1 1
AN2 "O4'" S1 1
AN2 "C3'" S1 1
AN2 "C2'" S1 1
AN2 "C1'" S1 1
AN2 N9 S1 1
AN2 C8 S1 1
AN2 N7 S1 1
AN2 C5 S1 1
AN2 C4 S1 1
AN2 N3 S1 1
AN2 C2 S1 1
AN2 N1 S1 1
AN2 C6 S1 1
AN2 N1 F1 1
AN2 C6 F1 1
AN2 C5 F1 1
AN2 C4 F1 1
AN2 N3 F1 1
AN2 C2 F1 1
AN2 N9 F1 1
AN2 C8 F1 1
AN2 N7 F1 1
AN2 N6 F1 1
AN2 C5 F2 1
AN2 C4 F2 1
AN2 N9 F2 1
AN2 C8 F2 1
AN2 N7 F2 1
AN2 O3A F3 1
AN2 PA F3 1
AN2 O1A F3 1
AN2 O2A F3 1
AN2 "O5'" F3 1
AN2 N7 F4 1
AN2 C8 F4 1
AN2 N9 F4 1
AN2 C4 F4 1
AN2 C5 F4 1
AN2 C6 F4 1
AN2 N1 F4 1
AN2 C2 F4 1
AN2 N3 F4 1
AN2 C5 F5 1
AN2 C4 F5 1
AN2 N3 F5 1
AN2 C2 F5 1
AN2 N1 F5 1
AN2 C6 F5 1
AN2 "C2'" F6 1
AN2 "C3'" F6 1
AN2 "C4'" F6 1
AN2 "O4'" F6 1
AN2 "C1'" F6 1
AN2 "C5'" F6 1
AN2 "O5'" F6 1
AN2 "O3'" F6 1
AN2 "O2'" F6 1
#
_pdbe_chem_comp_rdkit_properties.comp_id AN2
_pdbe_chem_comp_rdkit_properties.exactmw 426.045
_pdbe_chem_comp_rdkit_properties.amw 426.219
_pdbe_chem_comp_rdkit_properties.lipinskiHBA 15
_pdbe_chem_comp_rdkit_properties.lipinskiHBD 8
_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 12
_pdbe_chem_comp_rdkit_properties.NumHBD 6
_pdbe_chem_comp_rdkit_properties.NumHBA 14
_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 27
_pdbe_chem_comp_rdkit_properties.NumAtoms 43
_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 17
_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0
_pdbe_chem_comp_rdkit_properties.FractionCSP3 0.500
_pdbe_chem_comp_rdkit_properties.NumRings 3
_pdbe_chem_comp_rdkit_properties.NumAromaticRings 2
_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 1
_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 1
_pdbe_chem_comp_rdkit_properties.NumHeterocycles 3
_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 2
_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 1
_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 1
_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 0
_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0
_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 6
_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0
_pdbe_chem_comp_rdkit_properties.labuteASA 173.335
_pdbe_chem_comp_rdkit_properties.tpsa 238.390
_pdbe_chem_comp_rdkit_properties.CrippenClogP -2.589
_pdbe_chem_comp_rdkit_properties.CrippenMR 83.504
_pdbe_chem_comp_rdkit_properties.chi0v 14.041
_pdbe_chem_comp_rdkit_properties.chi1v 9.191
_pdbe_chem_comp_rdkit_properties.chi2v 4.611
_pdbe_chem_comp_rdkit_properties.chi3v 4.611
_pdbe_chem_comp_rdkit_properties.chi4v 3.054
_pdbe_chem_comp_rdkit_properties.chi0n 28.252
_pdbe_chem_comp_rdkit_properties.chi1n 13.657
_pdbe_chem_comp_rdkit_properties.chi2n 2.671
_pdbe_chem_comp_rdkit_properties.chi3n 2.671
_pdbe_chem_comp_rdkit_properties.chi4n 1.715
_pdbe_chem_comp_rdkit_properties.hallKierAlpha -1.510
_pdbe_chem_comp_rdkit_properties.kappa1 8.083
_pdbe_chem_comp_rdkit_properties.kappa2 7.145
_pdbe_chem_comp_rdkit_properties.kappa3 4.329
_pdbe_chem_comp_rdkit_properties.Phi 2.139
#
loop_
_pdbe_chem_comp_external_mappings.comp_id
_pdbe_chem_comp_external_mappings.source
_pdbe_chem_comp_external_mappings.resource
_pdbe_chem_comp_external_mappings.resource_id
AN2 UniChem ChEMBL CHEMBL574810
AN2 UniChem SureChEMBL SCHEMBL3439295
AN2 UniChem BRENDA 233633
AN2 UniChem Nikkaji J2.733.436I
AN2 UniChem PubChem 448170
AN2 UniChem PubChem 53813146
#
loop_
_pdbe_chem_comp_rdkit_conformer.comp_id
_pdbe_chem_comp_rdkit_conformer.atom_id
_pdbe_chem_comp_rdkit_conformer.Cartn_x_rdkit
_pdbe_chem_comp_rdkit_conformer.Cartn_y_rdkit
_pdbe_chem_comp_rdkit_conformer.Cartn_z_rdkit
_pdbe_chem_comp_rdkit_conformer.rdkit_method
_pdbe_chem_comp_rdkit_conformer.rdkit_ordinal
AN2 N3B 7.119 -0.831 -0.954 ETKDGv3 1
AN2 PB 5.635 0.087 -0.814 ETKDGv3 2
AN2 O2B 5.070 -0.050 0.778 ETKDGv3 3
AN2 O1B 5.927 1.537 -1.138 ETKDGv3 4
AN2 O3A 4.507 -0.546 -1.924 ETKDGv3 5
AN2 PA 3.011 0.217 -1.645 ETKDGv3 6
AN2 O1A 3.158 1.722 -1.738 ETKDGv3 7
AN2 O2A 1.925 -0.300 -2.836 ETKDGv3 8
AN2 "O5'" 2.415 -0.230 -0.110 ETKDGv3 9
AN2 "C5'" 1.174 0.406 0.089 ETKDGv3 10
AN2 "C4'" 0.597 -0.016 1.446 ETKDGv3 11
AN2 "O4'" -0.558 0.756 1.713 ETKDGv3 12
AN2 "C3'" 0.228 -1.509 1.473 ETKDGv3 13
AN2 "O3'" 0.675 -2.124 2.660 ETKDGv3 14
AN2 "C2'" -1.280 -1.489 1.373 ETKDGv3 15
AN2 "O2'" -1.882 -2.524 2.106 ETKDGv3 16
AN2 "C1'" -1.628 -0.130 1.959 ETKDGv3 17
AN2 N9 -2.860 0.396 1.375 ETKDGv3 18
AN2 C8 -4.189 -0.051 1.682 ETKDGv3 19
AN2 N7 -5.053 0.179 0.735 ETKDGv3 20
AN2 C5 -4.289 0.806 -0.288 ETKDGv3 21
AN2 C4 -3.039 0.915 0.069 ETKDGv3 22
AN2 N3 -2.021 1.337 -0.847 ETKDGv3 23
AN2 C2 -2.368 1.644 -2.069 ETKDGv3 24
AN2 N1 -3.751 1.536 -2.489 ETKDGv3 25
AN2 C6 -4.682 1.135 -1.664 ETKDGv3 26
AN2 N6 -6.036 1.018 -2.099 ETKDGv3 27
AN2 H3B1 7.475 -0.687 -1.926 ETKDGv3 28
AN2 H3B2 7.812 -0.390 -0.309 ETKDGv3 29
AN2 HO2B 4.708 0.843 1.006 ETKDGv3 30
AN2 HO2A 2.361 -0.069 -3.694 ETKDGv3 31
AN2 "H5'1" 1.304 1.512 0.100 ETKDGv3 32
AN2 "H5'2" 0.448 0.128 -0.709 ETKDGv3 33
AN2 "H4'" 1.358 0.208 2.226 ETKDGv3 34
AN2 "H3'" 0.656 -2.068 0.612 ETKDGv3 35
AN2 HA 0.301 -1.621 3.431 ETKDGv3 36
AN2 "H2'" -1.586 -1.537 0.301 ETKDGv3 37
AN2 HB -1.736 -3.356 1.585 ETKDGv3 38
AN2 "H1'" -1.760 -0.213 3.062 ETKDGv3 39
AN2 H8 -4.450 -0.560 2.600 ETKDGv3 40
AN2 H2 -1.616 1.968 -2.775 ETKDGv3 41
AN2 H6N1 -6.781 0.698 -1.441 ETKDGv3 42
AN2 H6N2 -6.297 1.252 -3.083 ETKDGv3 43
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