BioLiP

PDB

BioLiP

PDB CCD ID:

LC7

Number of entries in BioLiP:

Chemical formula:

C14 H21 F N O5 P

InChI:

InChI=1S/C14H21FNO5P/c1-16(18)14(17)9-12(10-22(19,20)21)6-2-4-11-5-3-7-13(15)8-11/h3,5,7-8,12,18H,2,4,6,9-10H2,1H3,(H2,19,20,21)/t12-/m1/s1

InChIKey:

HGIGLZBKPPPKTL-GFCCVEGCSA-N

SMILES:

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

Name:

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

ZINC:

ZINC000584905589

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).