BioLiP

PDB

BioLiP

PDB CCD ID:

A1L4W

Number of entries in BioLiP:

Chemical formula:

C18 H22 N O5 P

InChI:

InChI=1S/C18H22NO5P/c20-18(19(21)14-13-15-7-3-1-4-8-15)12-11-17(25(22,23)24)16-9-5-2-6-10-16/h1-10,17,21H,11-14H2,(H2,22,23,24)/t17-/m0/s1

InChIKey:

WKIFTRBJCIJURK-KRWDZBQOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc(cc1)CCN(C(=O)CCC(c2ccccc2)P(=O)(O)O)O
CACTVS 3.385	ON(CCc1ccccc1)C(=O)CC[C@@H](c2ccccc2)[P](O)(O)=O
CACTVS 3.385	ON(CCc1ccccc1)C(=O)CC[CH](c2ccccc2)[P](O)(O)=O
OpenEye OEToolkits 2.0.7	c1ccc(cc1)CCN(C(=O)CC[C@@H](c2ccccc2)P(=O)(O)O)O

Name:

[(1~{S})-4-oxidanylidene-4-[oxidanyl(2-phenylethyl)amino]-1-phenyl-butyl]phosphonic acid

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).