Chemical Components in the PDB

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YNJ : Summary

Code

YNJ

One-letter code

X

Molecule name

7-{[(2S)-2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-2,3-dihydro-1H-inden-5-yl]oxy}heptanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 7-{[(2S)-2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-2,3-dihydro-1H-inden-5-yl]oxy}heptanoic acid
OpenEye OEToolkits 2.0.7 7-[[(2~{S})-2-butyl-6,7-bis(chloranyl)-2-cyclopentyl-1-oxidanylidene-3~{H}-inden-5-yl]oxy]heptanoic acid

Formula

C25 H34 Cl2 O4

Formal charge

0

Molecular weight

469.441 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)CCCCCCOc1cc2CC(CCCC)(C(=O)c2c(Cl)c1Cl)C1CCCC1
SMILES CACTVS 3.385 CCCC[C]1(Cc2cc(OCCCCCCC(O)=O)c(Cl)c(Cl)c2C1=O)C3CCCC3
SMILES OpenEye OEToolkits 2.0.7 CCCCC1(Cc2cc(c(c(c2C1=O)Cl)Cl)OCCCCCCC(=O)O)C3CCCC3
Canonical SMILES CACTVS 3.385 CCCC[C@]1(Cc2cc(OCCCCCCC(O)=O)c(Cl)c(Cl)c2C1=O)C3CCCC3
Canonical SMILES OpenEye OEToolkits 2.0.7 CCCC[C@]1(Cc2cc(c(c(c2C1=O)Cl)Cl)OCCCCCCC(=O)O)C3CCCC3

IUPAC InChI

InChI=1S/C25H34Cl2O4/c1-2-3-13-25(18-10-7-8-11-18)16-17-15-19(22(26)23(27)21(17)24(25)30)31-14-9-5-4-6-12-20(28)29/h15,18H,2-14,16H2,1H3,(H,28,29)/t25-/m0/s1

IUPAC InChI key

FIDRMVPJOHBYQH-VWLOTQADSA-N
YNJ

wwPDB Information

Atom count

65 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-03-15

Last modified at

2021-03-19

Status

Released

Obsoleted

Not Assigned