BioLiP

PDB

BioLiP

PDB CCD ID:

6JB

Number of entries in BioLiP:

Chemical formula:

C15 H24 N O6 P

InChI:

InChI=1S/C15H24NO6P/c1-16(18)15(17)10-13(11-23(19,20)21)7-3-5-12-6-4-8-14(9-12)22-2/h4,6,8-9,13,18H,3,5,7,10-11H2,1-2H3,(H2,19,20,21)/t13-/m1/s1

InChIKey:

OCDQDBAFBVPPGL-CYBMUJFWSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1cccc(CCC[C@H](CC(=O)N(C)O)C[P](O)(O)=O)c1
CACTVS 3.385	COc1cccc(CCC[CH](CC(=O)N(C)O)C[P](O)(O)=O)c1
OpenEye OEToolkits 2.0.4	CN(C(=O)CC(CCCc1cccc(c1)OC)CP(=O)(O)O)O
OpenEye OEToolkits 2.0.4	CN(C(=O)C[C@@H](CCCc1cccc(c1)OC)CP(=O)(O)O)O
ACDLabs 12.01	C(P(O)(=O)O)C(CC(=O)N(C)O)CCCc1cc(OC)ccc1

Name:

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

ZINC:

ZINC000584904754

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).