Chemical Components in the PDB

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ECP : Summary

Code

ECP

One-letter code

X

Molecule name

(2E)-3-methyl-5-[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidenedecahydronaphthalen-1-yl]pent-2-en-1-yl trihydrogen diphosphate

Systematic names

ProgramVersionName
ACDLabs 12.01 (2E)-3-methyl-5-[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidenedecahydronaphthalen-1-yl]pent-2-en-1-yl trihydrogen diphosphate
OpenEye OEToolkits 1.7.6 [(E)-5-[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-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)(O)OP(=O)(O)OC/C=C(\C)CCC1C(=C)\CCC2C(CCCC12C)(C)C
SMILES CACTVS 3.370 CC(CC[CH]1C(=C)CC[CH]2C(C)(C)CCC[C]12C)=CCO[P](O)(=O)O[P](O)(O)=O
SMILES OpenEye OEToolkits 1.7.6 CC(=CCOP(=O)(O)OP(=O)(O)O)CCC1C(=C)CCC2C1(CCCC2(C)C)C
Canonical SMILES CACTVS 3.370 C\C(CC[C@@H]1C(=C)CC[C@@H]2C(C)(C)CCC[C@@]12C)=C/CO[P](O)(=O)O[P](O)(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 C/C(=C\COP(=O)(O)OP(=O)(O)O)/CC[C@@H]1C(=C)CC[C@H]2[C@]1(CCCC2(C)C)C

IUPAC InChI

InChI=1S/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)7-9-17-16(2)8-10-18-19(3,4)12-6-13-20(17,18)5/h11,17-18H,2,6-10,12-14H2,1,3-5H3,(H,24,25)(H2,21,22,23)/b15-11+/t17-,18-,20+/m1/s1

IUPAC InChI key

JCAIWDXKLCEQEO-PGHZQYBFSA-N
ECP

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

2013-06-06

Last modified at

2015-01-30

Status

Released

Obsoleted

Not Assigned