BioLiP

PDB

BioLiP

PDB CCD ID:

INK

Number of entries in BioLiP:

Chemical formula:

C11 H16 Cl O3 P

InChI:

InChI=1S/C11H16ClO3P/c1-3-10(15-16(2,12)13)9-14-11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3/t10-,16-/m1/s1

InChIKey:

YEIXDWIEYXZUBR-QLJPJBMISA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CCC(COc1ccccc1)OP(=O)(C)Cl
CACTVS 3.341	CC[CH](COc1ccccc1)O[P](C)(Cl)=O
CACTVS 3.341	CC[C@H](COc1ccccc1)O[P@](C)(Cl)=O
OpenEye OEToolkits 1.5.0	CC[C@H](COc1ccccc1)O[P@](=O)(C)Cl
ACDLabs 10.04	ClP(=O)(OC(COc1ccccc1)CC)C

Name:

(RP,SP)-O-(2R)-(1-PHENOXYBUT-2-YL)-METHYLPHOSPHONIC ACID CHLORIDE

DrugBank:

DB07990

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).