BioLiP

PDB

BioLiP

PDB CCD ID:

L56

Number of entries in BioLiP:

Chemical formula:

C15 H24 N O5 P

InChI:

InChI=1S/C15H24NO5P/c1-12-5-3-6-13(9-12)7-4-8-14(11-22(19,20)21)10-15(17)16(2)18/h3,5-6,9,14,18H,4,7-8,10-11H2,1-2H3,(H2,19,20,21)/t14-/m1/s1

InChIKey:

LKGTWQXFDFYGBW-CQSZACIVSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN(O)C(=O)C[CH](CCCc1cccc(C)c1)C[P](O)(O)=O
ACDLabs 12.01	O=P(O)(O)CC(CC(=O)N(C)O)CCCc1cc(ccc1)C
OpenEye OEToolkits 2.0.4	Cc1cccc(c1)CCCC(CC(=O)N(C)O)CP(=O)(O)O
OpenEye OEToolkits 2.0.4	Cc1cccc(c1)CCC[C@H](CC(=O)N(C)O)CP(=O)(O)O
CACTVS 3.385	CN(O)C(=O)C[C@@H](CCCc1cccc(C)c1)C[P](O)(O)=O

Name:

[(2R)-2-{2-[hydroxy(methyl)amino]-2-oxoethyl}-5-(3-methylphenyl)pentyl]phosphonic acid

ZINC:

ZINC000584905591

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).