BioLiP

PDB

BioLiP

PDB CCD ID:

KW3

Number of entries in BioLiP:

Chemical formula:

C30 H36 N O11 P

InChI:

InChI=1S/C30H36NO11P/c1-2-37-19-26(42-43(35,36)40-21-27(31)30(33)34)20-39-29(32)16-15-23-10-6-7-14-28(23)38-18-22-9-8-13-25(17-22)41-24-11-4-3-5-12-24/h3-14,17,26-27H,2,15-16,18-21,31H2,1H3,(H,33,34)(H,35,36)/t26-,27+/m1/s1

InChIKey:

PWIBLZZVGUIXAU-SXOMAYOGSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCOC[C@H](COC(=O)CCc1ccccc1OCc2cccc(c2)Oc3ccccc3)OP(=O)(O)OC[C@@H](C(=O)O)N
CACTVS 3.385	CCOC[CH](COC(=O)CCc1ccccc1OCc2cccc(Oc3ccccc3)c2)O[P](O)(=O)OC[CH](N)C(O)=O
OpenEye OEToolkits 2.0.7	CCOCC(COC(=O)CCc1ccccc1OCc2cccc(c2)Oc3ccccc3)OP(=O)(O)OCC(C(=O)O)N
CACTVS 3.385	CCOC[C@H](COC(=O)CCc1ccccc1OCc2cccc(Oc3ccccc3)c2)O[P](O)(=O)OC[C@H](N)C(O)=O

Name:

(2~{S})-2-azanyl-3-[[(2~{R})-1-ethoxy-3-[3-[2-[(3-phenoxyphenyl)methoxy]phenyl]propanoyloxy]propan-2-yl]oxy-oxidanyl-phosphoryl]oxy-propanoic acid

ChEMBL:

CHEMBL4758243

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).