BioLiP

PDB

BioLiP

PDB CCD ID:

YML

Number of entries in BioLiP:

Chemical formula:

C11 H23 O5 P

InChI:

InChI=1S/C11H23O5P/c1-7(5-12)4-8(2)11(14)9(3)10(13)6-17(15)16/h7-9,11-12,14,17H,4-6H2,1-3H3,(H,15,16)/t7-,8+,9+,11+/m1/s1

InChIKey:

OMENZZONRIXNPG-HJGDQZAQSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CC(CC(C)C(C(C)C(=O)CP(=O)O)O)CO
OpenEye OEToolkits 1.5.0	C[C@H](C[C@H](C)[C@@H]([C@@H](C)C(=O)C[P@H](=O)O)O)CO
ACDLabs 10.04	O=C(C(C(O)C(C)CC(C)CO)C)CP(=O)O
CACTVS 3.341	C[CH](CO)C[CH](C)[CH](O)[CH](C)C(=O)C[PH](O)=O
CACTVS 3.341	C[C@@H](CO)C[C@H](C)[C@H](O)[C@@H](C)C(=O)C[P@@H](O)=O

Name:

[(3R,4S,5S,7R)-4,8-DIHYDROXY-3,5,7-TRIMETHYL-2-OXOOCTYL]PHOSPHONIC ACID

DrugBank:

DB08759

ZINC:

ZINC000053683337

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).