Chemical Components in the PDB

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7WT : Summary

Code

7WT

One-letter code

X

Molecule name

Z-7-[(1R,2R,3R,5S)-3,5-bis(oxidanyl)-2-[(3R)-3-oxidanyl-5-phenyl-pentyl]cyclopentyl]hept-5-enoic acid

Synonyms

7-[3,5-Dihydroxy-2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (~{Z})-7-[(1~{R},2~{R},3~{R},5~{S})-3,5-bis(oxidanyl)-2-[(3~{R})-3-oxidanyl-5-phenyl-pentyl]cyclopentyl]hept-5-enoic acid

Formula

C23 H34 O5

Formal charge

0

Molecular weight

390.513 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 O[CH](CC[CH]1[CH](O)C[CH](O)[CH]1CC=CCCCC(O)=O)CCc2ccccc2
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)CCC(CCC2C(CC(C2CC=CCCCC(=O)O)O)O)O
Canonical SMILES CACTVS 3.385 O[C@H](CC[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(O)=O)CCc2ccccc2
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)CC[C@@H](CC[C@H]2[C@@H](C[C@@H]([C@@H]2C/C=C\CCCC(=O)O)O)O)O

IUPAC InChI

InChI=1S/C23H34O5/c24-18(13-12-17-8-4-3-5-9-17)14-15-20-19(21(25)16-22(20)26)10-6-1-2-7-11-23(27)28/h1,3-6,8-9,18-22,24-26H,2,7,10-16H2,(H,27,28)/b6-1-/t18-,19+,20+,21-,22+/m0/s1

IUPAC InChI key

HNPFPERDNWXAGS-NFVOFSAMSA-N
7WT

wwPDB Information

Atom count

62 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-03-13

Last modified at

2023-07-07

Status

Released

Obsoleted

Not Assigned