BioLiP

PDB

BioLiP

PDB CCD ID:

N7E

Number of entries in BioLiP:

Chemical formula:

C15 H31 N2 O8 P

InChI:

InChI=1S/C15H31N2O8P/c1-15(2,11-25-26(21,22)23)13(19)14(20)17-9-7-12(18)16-8-5-4-6-10-24-3/h13,19H,4-11H2,1-3H3,(H,16,18)(H,17,20)(H2,21,22,23)/t13-/m0/s1

InChIKey:

FOBYDOXAQNKICH-ZDUSSCGKSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COCCCCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O
ACDLabs 12.01	OP(O)(=O)OCC(C(O)C(=O)NCCC(=O)NCCCCCOC)(C)C
OpenEye OEToolkits 2.0.4	CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)NCCCCCOC)O
CACTVS 3.385	COCCCCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(O)=O
OpenEye OEToolkits 2.0.4	CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCCCCOC)O

Name:

N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-N-(5-methoxypentyl)-beta-alaninamide

ZINC:

ZINC000584905778

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).