ISDA: 9WUQ

A1MCB
IOD

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1MCB

IUPAC Name: 15d-PGJ2(linked form)

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: C=C1CCCC1=O

InChI: InChI=1S/C6H8O/c1-5-3-2-4-6(5)7/h1-4H2

InChI Key: SLRKFRUSEKUSAF-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C20 H30 O3

Molecular weight: 318.450

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 1

Rotatable Bonds: 12

Heavy Atoms: 23

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	(~{Z})-7-[(1~{R},2~{E})-2-[(~{E})-oct-2-enylidene]-3-oxidanylidene-cyclopentyl]hept-5-enoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C20H30O3/c1-2-3-4-5-6-10-13-18-17(15-16-19(18)21)12-9-7-8-11-14-20(22)23/h6-7,9-10,13,17H,2-5,8,11-12,14-16H2,1H3,(H,22,23)/b9-7-,10-6+,18-13+/t17-/m0/s1
InChIKey	InChI	1.06	AFBJLDUEEOOVHL-GODQJPCRSA-N
SMILES_CANONICAL	CACTVS	3.385	CCCCC\C=C\C=C\1[C@H](CCC\1=O)C\C=C/CCCC(O)=O
SMILES	CACTVS	3.385	CCCCCC=CC=C1[CH](CCC1=O)CC=CCCCC(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCCCC/C=C/C=C/1\[C@H](CCC1=O)C/C=C\CCCC(=O)O
SMILES	OpenEye OEToolkits	2.0.7	CCCCCC=CC=C1C(CCC1=O)CC=CCCCC(=O)O