BioLiP

PDB

BioLiP

PDB CCD ID:

L50

Number of entries in BioLiP:

Chemical formula:

C15 H24 N O5 P

InChI:

InChI=1S/C15H24NO5P/c1-12-6-8-13(9-7-12)4-3-5-14(11-22(19,20)21)10-15(17)16(2)18/h6-9,14,18H,3-5,10-11H2,1-2H3,(H2,19,20,21)/t14-/m1/s1

InChIKey:

PCPXBXKPZNRAMA-CQSZACIVSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN(O)C(=O)C[C@@H](CCCc1ccc(C)cc1)C[P](O)(O)=O
ACDLabs 12.01	O=P(O)(O)CC(CC(=O)N(C)O)CCCc1ccc(cc1)C
OpenEye OEToolkits 2.0.4	Cc1ccc(cc1)CCC[C@H](CC(=O)N(C)O)CP(=O)(O)O
CACTVS 3.385	CN(O)C(=O)C[CH](CCCc1ccc(C)cc1)C[P](O)(O)=O
OpenEye OEToolkits 2.0.4	Cc1ccc(cc1)CCCC(CC(=O)N(C)O)CP(=O)(O)O

Name:

[(2R)-2-{2-[hydroxy(methyl)amino]-2-oxoethyl}-5-(4-methylphenyl)pentyl]phosphonic acid

ZINC:

ZINC000584905593

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).