BioLiP

PDB

BioLiP

PDB CCD ID:

K6L

Number of entries in BioLiP:

Chemical formula:

C20 H34 N O6 P

InChI:

InChI=1S/C20H34NO6P/c1-2-3-4-5-10-17-11-6-7-12-18(17)13-8-9-14-20(23)21-19(15-22)16-27-28(24,25)26/h6-7,11-12,19,22H,2-5,8-10,13-16H2,1H3,(H,21,23)(H2,24,25,26)/t19-/m1/s1

InChIKey:

LYWONSBDWRVEKO-LJQANCHMSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCCCCCc1ccccc1CCCCC(=O)N[CH](CO)CO[P](O)(O)=O
OpenEye OEToolkits 2.0.7	CCCCCCc1ccccc1CCCCC(=O)N[C@H](CO)COP(=O)(O)O
OpenEye OEToolkits 2.0.7	CCCCCCc1ccccc1CCCCC(=O)NC(CO)COP(=O)(O)O
CACTVS 3.385	CCCCCCc1ccccc1CCCCC(=O)N[C@H](CO)CO[P](O)(O)=O

Name:

[(2~{R})-2-[5-(2-hexylphenyl)pentanoylamino]-3-oxidanyl-propyl] dihydrogen phosphate

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).