ChemComp-9AX: (2E)-3-methyl-5-[(1R,2S,8aS)-1,2,5,5-tetramethyl-1,2,3,5,6,7,8,8a...

Basic information

• Entry: Database: PDB chemical components / ID: 9AX
• Name: 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

Chemical information

Composition

Formula: C₂₀H₃₆O₇P₂ / Number of atoms: 65 / Formula weight: 450.443 / Formal charge: 0

Others

4kt8

TIP

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9AX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4KT8 / Replaces: TIP

History

Create component	Feb 26, 2018
Initial release	Mar 14, 2018

• External links: UniChem / ChemSpider / Brenda / ChEBI / LipidMaps / Nikkaji / PubChem / ZINC / Wikipedia search / Google search

Details

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
• 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
• OpenEye OEToolkits 2.0.6: CC1CC=C2C(C1(C)CCC(=CCOP(=O)(O)OP(=O)(O)O)C)CCCC2(C)C

SMILES CANONICAL

• 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
• 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

InChI

• InChI 1.03: 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

InChIKey

• InChI 1.03: BPSHPRCHMGHBGC-AHKHSGQUSA-N

SYSTEMATIC NAME

• 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

PDB entries

Showing all 2 items

PDB-3wqn:
Crystal structure of Rv3378c_Y51F with TPP

PDB-4kt8:
The complex structure of Rv3378c-Y51FY90F with substrate, TPP