Chemical Components in the PDB

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8JJ : Summary

Code

8JJ

One-letter code

X

Molecule name

5'-O-[(R)-{[(7beta,8alpha,9beta,10alpha,13alpha,16beta)-7,16-dihydroxy-18-oxokauran-18-yl]oxy}(hydroxy)phosphoryl]adenosine

Systematic names

ProgramVersionName
ACDLabs 12.01 5'-O-[(R)-{[(7beta,8alpha,9beta,10alpha,13alpha,16beta)-7,16-dihydroxy-18-oxokauran-18-yl]oxy}(hydroxy)phosphoryl]adenosine

Formula

C30 H44 N5 O10 P

Formal charge

0

Molecular weight

665.672 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C1C67CC(C1(C)O)CCC7C2(C(C(CCC2)(C)C(=O)OP(=O)(O)OCC5C(C(C(n3cnc4c3ncnc4N)O5)O)O)CC6O)C
SMILES CACTVS 3.385 C[C]1(O)C[C]23C[CH]1CC[CH]2[C]4(C)CCC[C](C)([CH]4C[CH]3O)C(=O)O[P](O)(=O)OC[CH]5O[CH]([CH](O)[CH]5O)n6cnc7c(N)ncnc67
SMILES OpenEye OEToolkits 2.0.6 CC12CCCC(C1CC(C34C2CCC(C3)C(C4)(C)O)O)(C)C(=O)OP(=O)(O)OCC5C(C(C(O5)n6cnc7c6ncnc7N)O)O
Canonical SMILES CACTVS 3.385 C[C@@]1(O)C[C@]23C[C@H]1CC[C@H]2[C@]4(C)CCC[C@](C)([C@H]4C[C@H]3O)C(=O)O[P](O)(=O)OC[C@H]5O[C@H]([C@H](O)[C@@H]5O)n6cnc7c(N)ncnc67
Canonical SMILES OpenEye OEToolkits 2.0.6 C[C@@]12CCC[C@@]([C@H]1C[C@H]([C@]34[C@H]2CC[C@H](C3)[C@](C4)(C)O)O)(C)C(=O)OP(=O)(O)OC[C@@H]5[C@H]([C@H]([C@@H](O5)n6cnc7c6ncnc7N)O)O

IUPAC InChI

InChI=1S/C30H44N5O10P/c1-27-7-4-8-28(2,18(27)9-19(36)30-10-15(5-6-17(27)30)29(3,40)12-30)26(39)45-46(41,42)43-11-16-21(37)22(38)25(44-16)35-14-34-20-23(31)32-13-33-24(20)35/h13-19,21-22,25,36-38,40H,4-12H2,1-3H3,(H,41,42)(H2,31,32,33)/t15-,16-,17+,18+,19-,21-,22-,25-,27+,28-,29-,30-/m1/s1

IUPAC InChI key

LGCUMWKRNQUJBL-BSUNFUJCSA-N
8JJ

wwPDB Information

Atom count

90 (46 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-02-09

Last modified at

2017-02-17

Status

Released

Obsoleted

Not Assigned