BioLiP

PDB

BioLiP

PDB CCD ID:

1PW

Number of entries in BioLiP:

Chemical formula:

C20 H40 N O6 P

InChI:

InChI=1S/C20H40NO6P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(23)19(21-18(2)22)17-27-28(24,25)26/h15-16,19-20,23H,3-14,17H2,1-2H3,(H,21,22)(H2,24,25,26)/b16-15+/t19-,20+/m0/s1

InChIKey:

HWPZKJVGDYNEAW-QUDYQQOWSA-N

SMILES:

Software	SMILES
CACTVS 3.370	CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[P](O)(O)=O)NC(C)=O
CACTVS 3.370	CCCCCCCCCCCCCC=C[CH](O)[CH](CO[P](O)(O)=O)NC(C)=O
OpenEye OEToolkits 1.7.6	CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)(O)O)NC(=O)C)O
ACDLabs 12.01	O=C(NC(COP(=O)(O)O)C(O)/C=C/CCCCCCCCCCCCC)C
OpenEye OEToolkits 1.7.6	CCCCCCCCCCCCCC=CC(C(COP(=O)(O)O)NC(=O)C)O

Name:

(2S,3R,4E)-2-(acetylamino)-3-hydroxyoctadec-4-en-1-yl dihydrogen phosphate

ZINC:

ZINC000056870937

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).