Chemical Components in the PDB

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9AX : Summary

Code

9AX

One-letter code

X

Molecule name

(2E)-3-methyl-5-[(1R,2S,8aS)-1,2,5,5-tetramethyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]pent-2-en-1-yl trihydrogen diphosphate

Systematic names

ProgramVersionName
ACDLabs 12.01 (2E)-3-methyl-5-[(1R,2S,8aS)-1,2,5,5-tetramethyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]pent-2-en-1-yl trihydrogen diphosphate
OpenEye OEToolkits 2.0.6 [(~{E})-5-[(1~{R},2~{S},8~{a}~{S})-1,2,5,5-tetramethyl-2,3,6,7,8,8~{a}-hexahydronaphthalen-1-yl]-3-methyl-pent-2-enyl] phosphono hydrogen phosphate

Formula

C20 H36 O7 P2

Formal charge

0

Molecular weight

450.443 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=P(O)(OP(=O)(O)O)OC[C@H]=C(CCC2(C)C(CC=C1C(C)(C)CCCC12)C)C
SMILES CACTVS 3.385 C[CH]1CC=C2[CH](CCCC2(C)C)[C]1(C)CCC(C)=CCO[P](O)(=O)O[P](O)(O)=O
SMILES OpenEye OEToolkits 2.0.6 CC1CC=C2C(C1(C)CCC(=CCOP(=O)(O)OP(=O)(O)O)C)CCCC2(C)C
Canonical SMILES CACTVS 3.385 C[C@H]1CC=C2[C@@H](CCCC2(C)C)[C@]1(C)CCC(/C)=C/CO[P](O)(=O)O[P](O)(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 C[C@H]1CC=C2[C@H]([C@]1(C)CC/C(=C/COP(=O)(O)OP(=O)(O)O)/C)CCCC2(C)C

IUPAC InChI

InChI=1S/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)10-13-20(5)16(2)8-9-17-18(20)7-6-12-19(17,3)4/h9,11,16,18H,6-8,10,12-14H2,1-5H3,(H,24,25)(H2,21,22,23)/b15-11+/t16-,18+,20+/m0/s1

IUPAC InChI key

BPSHPRCHMGHBGC-AHKHSGQUSA-N
9AX

wwPDB Information

Atom count

65 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-02-26

Last modified at

2018-03-09

Status

Released

Obsoleted

Not Assigned