BioLiP

PDB

BioLiP

PDB CCD ID:

A1L43

Number of entries in BioLiP:

Chemical formula:

C21 H28 N O5 P

InChI:

InChI=1S/C21H28NO5P/c23-21(16-15-20(28(25,26)27)19-13-7-2-8-14-19)22(24)17-9-3-6-12-18-10-4-1-5-11-18/h1-2,4-5,7-8,10-11,13-14,20,24H,3,6,9,12,15-17H2,(H2,25,26,27)/t20-/m0/s1

InChIKey:

AANJIYFRFCIZKZ-FQEVSTJZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc(cc1)CCCCCN(C(=O)CCC(c2ccccc2)P(=O)(O)O)O
OpenEye OEToolkits 2.0.7	c1ccc(cc1)CCCCCN(C(=O)CC[C@@H](c2ccccc2)P(=O)(O)O)O
CACTVS 3.385	ON(CCCCCc1ccccc1)C(=O)CC[CH](c2ccccc2)[P](O)(O)=O
CACTVS 3.385	ON(CCCCCc1ccccc1)C(=O)CC[C@@H](c2ccccc2)[P](O)(O)=O

Name:

[(1~{S})-4-oxidanylidene-4-[oxidanyl(5-phenylpentyl)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).