BioLiP

PDB

BioLiP

PDB CCD ID:

8PG

Number of entries in BioLiP:

Chemical formula:

C20 H32 O4

InChI:

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:

BGKHCLZFGPIKKU-DRSVPBQLSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CCCCCC(C=CC1C=CC(=O)C1CCCCCCC(=O)O)O
CACTVS 3.341	CCCCC[C@H](O)\C=C\[C@H]1C=CC(=O)[C@H]1CCCCCCC(O)=O
ACDLabs 10.04	O=C(O)CCCCCCC1C(=O)C=CC1/C=C/C(O)CCCCC
CACTVS 3.341	CCCCC[CH](O)C=C[CH]1C=CC(=O)[CH]1CCCCCCC(O)=O
OpenEye OEToolkits 1.5.0	CCCCC[C@@H](\C=C\[C@H]1C=CC(=O)[C@H]1CCCCCCC(=O)O)O

Name:

(8S,12S)-15S-HYDROXY-9-OXOPROSTA-10Z,13E-DIEN-1-OIC ACID;
8-ISO PROSTAGLANDIN A1 (8-ISO PGA1)

ZINC:

ZINC000004096508

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).