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- ChemComp-Z2C: 4-({2-[(1R,2R,3R,5S)-3,5-dihydroxy-2-{(3S)-3-hydroxy-4-[3-(methox... -

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Basic information

EntryDatabase: PDB chemical components / ID: Z2C
NameName: 4-({2-[(1R,2R,3R,5S)-3,5-dihydroxy-2-{(3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]butyl}cyclopentyl]ethyl}sulfanyl)butanoic acid

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Chemical information

Composition
Formula: C23H36O6S / Number of atoms: 66 / Formula weight: 440.593 / Formal charge: 0
Others

8gd9

Type: non-polymer / PDB classification: HETAIN / Three letter code: Z2C / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8GD9
History
Create componentMar 6, 2023
Initial releaseJan 10, 2024
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01OC1CC(O)C(CCC(O)Cc2cccc(COC)c2)C1CCSCCCC(=O)O
CACTVS 3.385COCc1cccc(C[CH](O)CC[CH]2[CH](O)C[CH](O)[CH]2CCSCCCC(O)=O)c1
OpenEye OEToolkits 2.0.7COCc1cccc(c1)CC(CCC2C(CC(C2CCSCCCC(=O)O)O)O)O

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SMILES CANONICAL

CACTVS 3.385COCc1cccc(C[C@@H](O)CC[C@H]2[C@H](O)C[C@H](O)[C@@H]2CCSCCCC(O)=O)c1
OpenEye OEToolkits 2.0.7COCc1cccc(c1)C[C@H](CC[C@H]2[C@@H](C[C@@H]([C@@H]2CCSCCCC(=O)O)O)O)O

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InChI

InChI 1.06InChI=1S/C23H36O6S/c1-29-15-17-5-2-4-16(12-17)13-18(24)7-8-19-20(22(26)14-21(19)25)9-11-30-10-3-6-23(27)28/h2,4-5,12,18-22,24-26H,3,6-11,13-15H2,1H3,(H,27,28)/t18-,19+,20+,21+,22-/m0/s1

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InChIKey

InChI 1.06UNLPOHHUKUNCNX-POHUPDAJSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-({2-[(1R,2R,3R,5S)-3,5-dihydroxy-2-{(3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]butyl}cyclopentyl]ethyl}sulfanyl)butanoic acid
OpenEye OEToolkits 2.0.74-[2-[(1~{R},2~{R},3~{R},5~{S})-2-[(3~{S})-4-[3-(methoxymethyl)phenyl]-3-oxidanyl-butyl]-3,5-bis(oxidanyl)cyclopentyl]ethylsulfanyl]butanoic acid

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PDB entries

Showing all 1 items

PDB-8gd9:
Cryo-EM Structure of the Prostaglandin E2 Receptor 4 Coupled to G Protein

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