data_6AS
#
_chem_comp.id 6AS
_chem_comp.name
"(2Z,4E)-5-[(1S)-3-(hexylsulfanyl)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid"
_chem_comp.type NON-POLYMER
_chem_comp.pdbx_type HETAIN
_chem_comp.formula "C21 H32 O4 S"
_chem_comp.mon_nstd_parent_comp_id ?
_chem_comp.pdbx_synonyms ?
_chem_comp.pdbx_formal_charge 0
_chem_comp.pdbx_initial_date 2013-08-08
_chem_comp.pdbx_modified_date 2014-05-02
_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 380.541
_chem_comp.one_letter_code ?
_chem_comp.three_letter_code 6AS
_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 3WG8
_chem_comp.pdbx_subcomponent_list ?
_chem_comp.pdbx_processing_site PDBJ
#
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
6AS O11 O11 O 0 1 N N N N N N -16.272 -2.717 2.198 5.056 1.426 1.516 O11 6AS 1
6AS C1 C1 C 0 1 N N N N N N -15.211 -2.043 2.060 5.867 1.881 0.733 C1 6AS 2
6AS O12 O12 O 0 1 N N N N N N -14.435 -1.861 3.002 6.815 2.739 1.165 O12 6AS 3
6AS C2 C2 C 0 1 N N N N N N -14.848 -1.553 0.713 5.820 1.506 -0.634 C2 6AS 4
6AS C3 C3 C 0 1 N N N N N N -13.666 -0.714 0.481 4.795 0.753 -1.094 C3 6AS 5
6AS C6 C6 C 0 1 N N N N N N -13.429 -0.211 -0.924 4.854 0.166 -2.481 C6 6AS 6
6AS C4 C4 C 0 1 N N N N N N -12.676 -0.433 1.578 3.629 0.507 -0.245 C4 6AS 7
6AS C5 C5 C 0 1 N N N N N N -11.503 0.422 1.256 2.679 -0.339 -0.646 C5 6AS 8
6AS "C1'" "C1'" C 0 1 N N S N N N -10.618 0.796 2.272 1.478 -0.592 0.229 "C1'" 6AS 9
6AS "C2'" "C2'" C 0 1 N N N N N N -9.337 0.234 2.018 0.240 -0.161 -0.500 "C2'" 6AS 10
6AS "C7'" "C7'" C 0 1 N N N N N N -8.974 -1.043 2.610 0.305 1.076 -1.357 "C7'" 6AS 11
6AS "O1'" "O1'" O 0 1 N N N N N N -11.128 0.346 3.514 1.603 0.173 1.430 "O1'" 6AS 12
6AS "C6'" "C6'" C 0 1 N N N N N N -10.604 2.302 2.288 1.421 -2.077 0.585 "C6'" 6AS 13
6AS "C8'" "C8'" C 0 1 N N N N N N -9.683 2.807 3.432 2.613 -2.436 1.474 "C8'" 6AS 14
6AS "C9'" "C9'" C 0 1 N N N N N N -12.046 2.894 2.513 1.468 -2.912 -0.696 "C9'" 6AS 15
6AS "C5'" "C5'" C 0 1 N N N N N N -10.123 2.808 0.892 0.113 -2.363 1.336 "C5'" 6AS 16
6AS "C4'" "C4'" C 0 1 N N N N N N -8.867 2.172 0.583 -1.028 -2.041 0.393 "C4'" 6AS 17
6AS "O4'" "O4'" O 0 1 N N N N N N -8.052 2.770 -0.143 -2.000 -2.763 0.314 "O4'" 6AS 18
6AS "C3'" "C3'" C 0 1 N N N N N N -8.487 0.955 1.180 -0.916 -0.822 -0.425 "C3'" 6AS 19
6AS S S S 0 1 N N N N N N -6.835 0.300 0.831 -2.321 -0.230 -1.309 S 6AS 20
6AS CA1 CA1 C 0 1 N N N N N N -7.250 -0.582 -0.723 -3.519 0.113 0.009 CA1 6AS 21
6AS CA2 CA2 C 0 1 N N N N N N -6.072 -0.737 -1.655 -4.855 0.528 -0.611 CA2 6AS 22
6AS CA3 CA3 C 0 1 N N N N N N -5.489 -2.058 -1.247 -5.865 0.817 0.501 CA3 6AS 23
6AS CA4 CA4 C 0 1 N N N N N N -5.468 -3.060 -2.397 -7.201 1.232 -0.119 CA4 6AS 24
6AS CA5 CA5 C 0 1 N N N N N N -4.025 -3.151 -2.845 -8.211 1.521 0.993 CA5 6AS 25
6AS CA6 CA6 C 0 1 N N N N N N -3.766 -1.992 -3.832 -9.547 1.935 0.373 CA6 6AS 26
6AS H1 H1 H 0 1 N N N N N N -14.772 -2.293 3.778 6.769 2.931 2.111 H1 6AS 27
6AS H2 H2 H 0 1 N N N N N N -15.472 -1.821 -0.127 6.603 1.822 -1.308 H2 6AS 28
6AS H3 H3 H 0 1 N N N N N N -12.514 0.399 -0.946 5.319 -0.818 -2.440 H3 6AS 29
6AS H4 H4 H 0 1 N N N N N N -13.315 -1.067 -1.605 3.844 0.074 -2.880 H4 6AS 30
6AS H5 H5 H 0 1 N N N N N N -14.286 0.401 -1.244 5.442 0.819 -3.127 H5 6AS 31
6AS H6 H6 H 0 1 N N N N N N -12.813 -0.840 2.569 3.538 1.011 0.706 H6 6AS 32
6AS H7 H7 H 0 1 N N N N N N -11.335 0.753 0.242 2.770 -0.843 -1.597 H7 6AS 33
6AS H8 H8 H 0 1 N N N N N N -9.806 -1.411 3.228 0.643 0.807 -2.358 H8 6AS 34
6AS H9 H9 H 0 1 N N N N N N -8.761 -1.770 1.812 -0.684 1.530 -1.417 H9 6AS 35
6AS H10 H10 H 0 1 N N N N N N -8.080 -0.915 3.238 1.004 1.787 -0.917 H10 6AS 36
6AS H11 H11 H 0 1 N N N N N N -10.532 0.596 4.211 1.658 1.127 1.284 H11 6AS 37
6AS H12 H12 H 0 1 N N N N N N -10.055 2.430 4.396 2.577 -1.842 2.388 H12 6AS 38
6AS H13 H13 H 0 1 N N N N N N -8.659 2.442 3.266 2.571 -3.495 1.727 H13 6AS 39
6AS H14 H14 H 0 1 N N N N N N -9.683 3.907 3.444 3.540 -2.226 0.941 H14 6AS 40
6AS H15 H15 H 0 1 N N N N N N -12.430 2.564 3.489 2.394 -2.702 -1.233 H15 6AS 41
6AS H16 H16 H 0 1 N N N N N N -11.999 3.993 2.490 1.428 -3.971 -0.441 H16 6AS 42
6AS H17 H17 H 0 1 N N N N N N -12.716 2.539 1.716 0.617 -2.657 -1.328 H17 6AS 43
6AS H18 H18 H 0 1 N N N N N N -9.990 3.900 0.919 0.072 -3.414 1.622 H18 6AS 44
6AS H19 H19 H 0 1 N N N N N N -10.869 2.548 0.126 0.050 -1.734 2.224 H19 6AS 45
6AS H20 H20 H 0 1 N N N N N N -8.037 -0.018 -1.245 -3.661 -0.783 0.613 H20 6AS 46
6AS H21 H21 H 0 1 N N N N N N -7.626 -1.583 -0.466 -3.145 0.921 0.639 H21 6AS 47
6AS H22 H22 H 0 1 N N N N N N -5.346 0.077 -1.512 -4.713 1.424 -1.215 H22 6AS 48
6AS H23 H23 H 0 1 N N N N N N -6.399 -0.757 -2.705 -5.229 -0.280 -1.241 H23 6AS 49
6AS H24 H24 H 0 1 N N N N N N -6.093 -2.473 -0.427 -6.007 -0.079 1.105 H24 6AS 50
6AS H25 H25 H 0 1 N N N N N N -4.458 -1.897 -0.899 -5.491 1.624 1.131 H25 6AS 51
6AS H26 H26 H 0 1 N N N N N N -6.103 -2.707 -3.223 -7.059 2.128 -0.723 H26 6AS 52
6AS H27 H27 H 0 1 N N N N N N -5.824 -4.043 -2.054 -7.575 0.424 -0.749 H27 6AS 53
6AS H28 H28 H 0 1 N N N N N N -3.848 -4.115 -3.344 -8.353 0.625 1.597 H28 6AS 54
6AS H29 H29 H 0 1 N N N N N N -3.357 -3.060 -1.976 -7.837 2.328 1.623 H29 6AS 55
6AS H30 H30 H 0 1 N N N N N N -2.722 -2.030 -4.177 -9.405 2.831 -0.231 H30 6AS 56
6AS H31 H31 H 0 1 N N N N N N -4.441 -2.088 -4.695 -9.921 1.128 -0.257 H31 6AS 57
6AS H32 H32 H 0 1 N N N N N N -3.950 -1.032 -3.327 -10.267 2.142 1.165 H32 6AS 58
#
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
6AS CA6 CA5 SING N N 1
6AS CA5 CA4 SING N N 2
6AS CA4 CA3 SING N N 3
6AS CA2 CA3 SING N N 4
6AS CA2 CA1 SING N N 5
6AS C6 C3 SING N N 6
6AS CA1 S SING N N 7
6AS "O4'" "C4'" DOUB N N 8
6AS C3 C2 DOUB N Z 9
6AS C3 C4 SING N N 10
6AS "C4'" "C5'" SING N N 11
6AS "C4'" "C3'" SING N N 12
6AS C2 C1 SING N N 13
6AS S "C3'" SING N N 14
6AS "C5'" "C6'" SING N N 15
6AS "C3'" "C2'" DOUB N N 16
6AS C5 C4 DOUB N E 17
6AS C5 "C1'" SING N N 18
6AS "C2'" "C1'" SING N N 19
6AS "C2'" "C7'" SING N N 20
6AS C1 O11 DOUB N N 21
6AS C1 O12 SING N N 22
6AS "C1'" "C6'" SING N N 23
6AS "C1'" "O1'" SING N N 24
6AS "C6'" "C9'" SING N N 25
6AS "C6'" "C8'" SING N N 26
6AS O12 H1 SING N N 27
6AS C2 H2 SING N N 28
6AS C6 H3 SING N N 29
6AS C6 H4 SING N N 30
6AS C6 H5 SING N N 31
6AS C4 H6 SING N N 32
6AS C5 H7 SING N N 33
6AS "C7'" H8 SING N N 34
6AS "C7'" H9 SING N N 35
6AS "C7'" H10 SING N N 36
6AS "O1'" H11 SING N N 37
6AS "C8'" H12 SING N N 38
6AS "C8'" H13 SING N N 39
6AS "C8'" H14 SING N N 40
6AS "C9'" H15 SING N N 41
6AS "C9'" H16 SING N N 42
6AS "C9'" H17 SING N N 43
6AS "C5'" H18 SING N N 44
6AS "C5'" H19 SING N N 45
6AS CA1 H20 SING N N 46
6AS CA1 H21 SING N N 47
6AS CA2 H22 SING N N 48
6AS CA2 H23 SING N N 49
6AS CA3 H24 SING N N 50
6AS CA3 H25 SING N N 51
6AS CA4 H26 SING N N 52
6AS CA4 H27 SING N N 53
6AS CA5 H28 SING N N 54
6AS CA5 H29 SING N N 55
6AS CA6 H30 SING N N 56
6AS CA6 H31 SING N N 57
6AS CA6 H32 SING N N 58
#
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
6AS SMILES ACDLabs 12.01 O=C(O)\C=C(/C=C/C1(O)C(=C(SCCCCCC)C(=O)CC1(C)C)C)C
6AS InChI InChI 1.03 InChI=1S/C21H32O4S/c1-6-7-8-9-12-26-19-16(3)21(25,20(4,5)14-17(19)22)11-10-15(2)13-18(23)24/h10-11,13,25H,6-9,12,14H2,1-5H3,(H,23,24)/b11-10+,15-13-/t21-/m1/s1
6AS InChIKey InChI 1.03 AOFXVHRNNSAVEA-IHZHKDPYSA-N
6AS SMILES_CANONICAL CACTVS 3.385 CCCCCCSC1=C(C)[C@](O)(\C=C\C(C)=C/C(O)=O)C(C)(C)CC1=O
6AS SMILES CACTVS 3.385 CCCCCCSC1=C(C)[C](O)(C=CC(C)=CC(O)=O)C(C)(C)CC1=O
6AS SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 CCCCCCSC1=C([C@@](C(CC1=O)(C)C)(/C=C/C(=C\C(=O)O)/C)O)C
6AS SMILES "OpenEye OEToolkits" 1.7.6 CCCCCCSC1=C(C(C(CC1=O)(C)C)(C=CC(=CC(=O)O)C)O)C
#
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
6AS "SYSTEMATIC NAME" ACDLabs 12.01 "(2Z,4E)-5-[(1S)-3-(hexylsulfanyl)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid"
6AS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2Z,4E)-5-[(1S)-3-hexylsulfanyl-2,6,6-trimethyl-1-oxidanyl-4-oxidanylidene-cyclohex-2-en-1-yl]-3-methyl-penta-2,4-dienoic 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
6AS 'Create component' 2013-08-08 PDBJ
6AS 'Initial release' 2014-05-07 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
6AS O11 O 3.930 8.123 1
6AS C1 C 4.680 6.824 2
6AS O12 O 3.930 5.524 3
6AS C2 C 6.180 6.824 4
6AS C3 C 6.930 5.524 5
6AS C6 C 8.430 5.524 6
6AS C4 C 6.180 4.226 7
6AS C5 C 6.930 2.926 8
6AS "C1'" C 6.180 1.627 9
6AS "C2'" C 7.479 0.877 10
6AS "C7'" C 8.778 1.627 11
6AS "O1'" O 5.430 2.926 12
6AS "C6'" C 4.881 0.877 13
6AS "C8'" C 3.732 1.842 14
6AS "C9'" C 3.381 0.877 15
6AS "C5'" C 4.881 -0.623 16
6AS "C4'" C 6.180 -1.373 17
6AS "O4'" O 6.180 -2.873 18
6AS "C3'" C 7.479 -0.623 19
6AS S S 8.778 -1.373 20
6AS CA1 C 8.778 -2.873 21
6AS CA2 C 10.077 -3.623 22
6AS CA3 C 10.077 -5.123 23
6AS CA4 C 11.376 -5.873 24
6AS CA5 C 11.376 -7.373 25
6AS CA6 C 12.675 -8.123 26
#
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
6AS CA6 CA5 SINGLE NONE 1
6AS CA5 CA4 SINGLE NONE 2
6AS CA4 CA3 SINGLE NONE 3
6AS CA2 CA3 SINGLE NONE 4
6AS CA2 CA1 SINGLE NONE 5
6AS C6 C3 SINGLE ENDDOWNRIGHT 6
6AS CA1 S SINGLE NONE 7
6AS "O4'" "C4'" DOUBLE NONE 8
6AS C3 C2 DOUBLE NONE 9
6AS C3 C4 SINGLE ENDDOWNRIGHT 10
6AS "C4'" "C5'" SINGLE NONE 11
6AS "C4'" "C3'" SINGLE NONE 12
6AS C2 C1 SINGLE ENDDOWNRIGHT 13
6AS S "C3'" SINGLE NONE 14
6AS "C5'" "C6'" SINGLE NONE 15
6AS "C3'" "C2'" DOUBLE NONE 16
6AS C5 C4 DOUBLE NONE 17
6AS C5 "C1'" SINGLE ENDDOWNRIGHT 18
6AS "C2'" "C1'" SINGLE NONE 19
6AS "C2'" "C7'" SINGLE NONE 20
6AS C1 O11 DOUBLE NONE 21
6AS C1 O12 SINGLE NONE 22
6AS "C1'" "C6'" SINGLE NONE 23
6AS "C1'" "O1'" SINGLE BEGINDASH 24
6AS "C6'" "C9'" SINGLE NONE 25
6AS "C6'" "C8'" SINGLE NONE 26
#
_pdbe_chem_comp_substructure.comp_id 6AS
_pdbe_chem_comp_substructure.substructure_name MurckoScaffold
_pdbe_chem_comp_substructure.id S1
_pdbe_chem_comp_substructure.substructure_type scaffold
_pdbe_chem_comp_substructure.substructure_smiles O=C1C=CCCC1
_pdbe_chem_comp_substructure.substructure_inchis InChI=1S/C6H8O/c7-6-4-2-1-3-5-6/h2,4H,1,3,5H2
_pdbe_chem_comp_substructure.substructure_inchikeys FWFSEYBSWVRWGL-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
6AS "C1'" S1 1
6AS "C2'" S1 1
6AS "C6'" S1 1
6AS "C5'" S1 1
6AS "C4'" S1 1
6AS "O4'" S1 1
6AS "C3'" S1 1
#
_pdbe_chem_comp_rdkit_properties.comp_id 6AS
_pdbe_chem_comp_rdkit_properties.exactmw 380.202
_pdbe_chem_comp_rdkit_properties.amw 380.550
_pdbe_chem_comp_rdkit_properties.lipinskiHBA 4
_pdbe_chem_comp_rdkit_properties.lipinskiHBD 2
_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 15
_pdbe_chem_comp_rdkit_properties.NumHBD 2
_pdbe_chem_comp_rdkit_properties.NumHBA 5
_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 26
_pdbe_chem_comp_rdkit_properties.NumAtoms 58
_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 5
_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0
_pdbe_chem_comp_rdkit_properties.FractionCSP3 0.619
_pdbe_chem_comp_rdkit_properties.NumRings 1
_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0
_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 1
_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 0
_pdbe_chem_comp_rdkit_properties.NumHeterocycles 0
_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0
_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 0
_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 0
_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 0
_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0
_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 1
_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0
_pdbe_chem_comp_rdkit_properties.labuteASA 206.130
_pdbe_chem_comp_rdkit_properties.tpsa 74.600
_pdbe_chem_comp_rdkit_properties.CrippenClogP 4.891
_pdbe_chem_comp_rdkit_properties.CrippenMR 108.188
_pdbe_chem_comp_rdkit_properties.chi0v 13.358
_pdbe_chem_comp_rdkit_properties.chi1v 7.041
_pdbe_chem_comp_rdkit_properties.chi2v 3.394
_pdbe_chem_comp_rdkit_properties.chi3v 3.394
_pdbe_chem_comp_rdkit_properties.chi4v 2.072
_pdbe_chem_comp_rdkit_properties.chi0n 44.541
_pdbe_chem_comp_rdkit_properties.chi1n 22.041
_pdbe_chem_comp_rdkit_properties.chi2n 2.597
_pdbe_chem_comp_rdkit_properties.chi3n 2.597
_pdbe_chem_comp_rdkit_properties.chi4n 1.478
_pdbe_chem_comp_rdkit_properties.hallKierAlpha -1.330
_pdbe_chem_comp_rdkit_properties.kappa1 4.304
_pdbe_chem_comp_rdkit_properties.kappa2 9.561
_pdbe_chem_comp_rdkit_properties.kappa3 5.582
_pdbe_chem_comp_rdkit_properties.Phi 1.583
#
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
6AS UniChem SureChEMBL SCHEMBL17643523
6AS UniChem PubChem 73437621
#
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
6AS O11 -3.489 3.917 -0.649 ETKDGv3 1
6AS C1 -4.437 4.120 0.155 ETKDGv3 2
6AS O12 -4.902 5.417 0.350 ETKDGv3 3
6AS C2 -5.113 3.008 0.856 ETKDGv3 4
6AS C3 -4.639 1.753 0.996 ETKDGv3 5
6AS C6 -5.524 0.716 1.642 ETKDGv3 6
6AS C4 -3.278 1.365 0.549 ETKDGv3 7
6AS C5 -3.000 0.143 0.069 ETKDGv3 8
6AS "C1'" -1.587 -0.271 -0.357 ETKDGv3 9
6AS "C2'" -0.745 -0.718 0.854 ETKDGv3 10
6AS "C7'" -1.108 -0.222 2.243 ETKDGv3 11
6AS "O1'" -0.913 0.841 -0.912 ETKDGv3 12
6AS "C6'" -1.634 -1.440 -1.427 ETKDGv3 13
6AS "C8'" -2.442 -1.040 -2.688 ETKDGv3 14
6AS "C9'" -2.270 -2.740 -0.854 ETKDGv3 15
6AS "C5'" -0.182 -1.747 -1.871 ETKDGv3 16
6AS "C4'" 0.727 -1.962 -0.697 ETKDGv3 17
6AS "O4'" 1.792 -2.615 -0.869 ETKDGv3 18
6AS "C3'" 0.411 -1.404 0.640 ETKDGv3 19
6AS S 1.587 -1.760 1.970 ETKDGv3 20
6AS CA1 2.446 -0.142 1.892 ETKDGv3 21
6AS CA2 3.367 -0.006 0.673 ETKDGv3 22
6AS CA3 4.544 -0.994 0.716 ETKDGv3 23
6AS CA4 5.401 -0.947 -0.559 ETKDGv3 24
6AS CA5 6.223 0.345 -0.672 ETKDGv3 25
6AS CA6 7.162 0.295 -1.874 ETKDGv3 26
6AS H1 -4.475 6.200 -0.130 ETKDGv3 27
6AS H2 -6.089 3.241 1.267 ETKDGv3 28
6AS H3 -4.912 -0.047 2.168 ETKDGv3 29
6AS H4 -6.200 1.175 2.396 ETKDGv3 30
6AS H5 -6.138 0.216 0.864 ETKDGv3 31
6AS H6 -2.480 2.091 0.637 ETKDGv3 32
6AS H7 -3.805 -0.573 -0.004 ETKDGv3 33
6AS H8 -0.552 -0.726 3.057 ETKDGv3 34
6AS H9 -2.177 -0.422 2.459 ETKDGv3 35
6AS H10 -0.917 0.869 2.309 ETKDGv3 36
6AS H11 -1.504 1.278 -1.578 ETKDGv3 37
6AS H12 -2.480 -1.887 -3.407 ETKDGv3 38
6AS H13 -1.979 -0.183 -3.219 ETKDGv3 39
6AS H14 -3.488 -0.771 -2.430 ETKDGv3 40
6AS H15 -1.792 -3.054 0.097 ETKDGv3 41
6AS H16 -2.157 -3.578 -1.575 ETKDGv3 42
6AS H17 -3.356 -2.623 -0.670 ETKDGv3 43
6AS H18 0.229 -0.903 -2.466 ETKDGv3 44
6AS H19 -0.159 -2.647 -2.526 ETKDGv3 45
6AS H20 3.045 -0.021 2.820 ETKDGv3 46
6AS H21 1.695 0.676 1.877 ETKDGv3 47
6AS H22 2.782 -0.141 -0.260 ETKDGv3 48
6AS H23 3.762 1.032 0.668 ETKDGv3 49
6AS H24 4.153 -2.029 0.817 ETKDGv3 50
6AS H25 5.179 -0.788 1.606 ETKDGv3 51
6AS H26 4.750 -1.062 -1.453 ETKDGv3 52
6AS H27 6.097 -1.814 -0.535 ETKDGv3 53
6AS H28 5.548 1.218 -0.792 ETKDGv3 54
6AS H29 6.828 0.490 0.250 ETKDGv3 55
6AS H30 7.879 -0.546 -1.770 ETKDGv3 56
6AS H31 7.735 1.244 -1.938 ETKDGv3 57
6AS H32 6.580 0.168 -2.812 ETKDGv3 58
#