BioLiP

PDB

BioLiP

PDB CCD ID:

S70

Number of entries in BioLiP:

Chemical formula:

C4 H10 O9 P2

InChI:

InChI=1S/C4H10O9P2/c5-3(1-13-15(10,11)12)4(6)2-14(7,8)9/h3,5H,1-2H2,(H2,7,8,9)(H2,10,11,12)/t3-/m0/s1

InChIKey:

ISHNYNQEXZYUQN-VKHMYHEASA-N

SMILES:

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

Name:

3-HYDROXY-2-OXO-4-PHOPHONOXY- BUTYL)-PHOSPHONIC ACID

ZINC:

ZINC000005829467

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).