ISDA: 2G5W

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: 8PG

IUPAC Name: (8S,12S)-15S-HYDROXY-9-OXOPROSTA-10Z,13E-DIEN-1-OIC ACID

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1C=CCC1

InChI: InChI=1S/C5H6O/c6-5-3-1-2-4-5/h1,3H,2,4H2

InChI Key: BZKFMUIJRXWWQK-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C20 H32 O4

Molecular weight: 336.466

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 2

Rotatable Bonds: 15

Heavy Atoms: 24

Systematic name

Program	Version	Descriptor
ACDLabs	10.04	(8beta,12alpha,13E,15S)-15-hydroxy-9-oxoprosta-10,13-dien-1-oic acid
OpenEye OEToolkits	1.5.0	7-[(1S,2S)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxo-1-cyclopent-3-enyl]heptanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(O)CCCCCCC1C(=O)C=CC1/C=C/C(O)CCCCC
SMILES_CANONICAL	CACTVS	3.341	CCCCC[C@H](O)\C=C\[C@H]1C=CC(=O)[C@H]1CCCCCCC(O)=O
SMILES	CACTVS	3.341	CCCCC[CH](O)C=C[CH]1C=CC(=O)[CH]1CCCCCCC(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CCCCC[C@@H](\C=C\[C@H]1C=CC(=O)[C@H]1CCCCCCC(=O)O)O
SMILES	OpenEye OEToolkits	1.5.0	CCCCCC(C=CC1C=CC(=O)C1CCCCCCC(=O)O)O
InChI	InChI	1.03	InChI=1S/C20H32O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12-18,21H,2-11H2,1H3,(H,23,24)/b14-12+/t16-,17-,18-/m0/s1
InChIKey	InChI	1.03	BGKHCLZFGPIKKU-DRSVPBQLSA-N

Chemical Database Mapping