BioLiP

PDB

BioLiP

PDB CCD ID:

R77

Number of entries in BioLiP:

Chemical formula:

C15 H24 N O5 P

InChI:

InChI=1S/C15H24NO5P/c1-16(18)15(17)11-14(12-22(19,20)21)10-6-5-9-13-7-3-2-4-8-13/h2-4,7-8,14,18H,5-6,9-12H2,1H3,(H2,19,20,21)/t14-/m1/s1

InChIKey:

FWCPRMVLUHPTMF-CQSZACIVSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN(O)C(=O)C[C@@H](CCCCc1ccccc1)C[P](O)(O)=O
OpenEye OEToolkits 1.9.2	CN(C(=O)C[C@@H](CCCCc1ccccc1)CP(=O)(O)O)O
CACTVS 3.385	CN(O)C(=O)C[CH](CCCCc1ccccc1)C[P](O)(O)=O
OpenEye OEToolkits 1.9.2	CN(C(=O)CC(CCCCc1ccccc1)CP(=O)(O)O)O
ACDLabs 12.01	O=P(O)(O)CC(CC(=O)N(O)C)CCCCc1ccccc1

Name:

[(2R)-2-{2-[hydroxy(methyl)amino]-2-oxoethyl}-6-phenylhexyl]phosphonic acid

ZINC:

ZINC000230570880

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).