BioLiP

PDB

BioLiP

PDB CCD ID:

036

Number of entries in BioLiP:

Chemical formula:

C7 H16 O10 P2

InChI:

InChI=1S/C7H16O10P2/c8-7(9)6(17-19(13,14)15)4-2-1-3-5-16-18(10,11)12/h6H,1-5H2,(H,8,9)(H2,10,11,12)(H2,13,14,15)/t6-/m1/s1

InChIKey:

OZYHUBGACYJJJF-ZCFIWIBFSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	C(CCC(C(=O)O)OP(=O)(O)O)CCOP(=O)(O)O
OpenEye OEToolkits 1.7.0	C(CC[C@H](C(=O)O)OP(=O)(O)O)CCOP(=O)(O)O
CACTVS 3.370	OC(=O)[CH](CCCCCO[P](O)(O)=O)O[P](O)(O)=O
ACDLabs 12.01	O=C(O)C(OP(=O)(O)O)CCCCCOP(=O)(O)O
CACTVS 3.370	OC(=O)[C@@H](CCCCCO[P](O)(O)=O)O[P](O)(O)=O

Name:

(2R)-2,7-bis(phosphonooxy)heptanoic acid

ZINC:

ZINC000064746553

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).