BioLiP

PDB

BioLiP

PDB CCD ID:

A4S

Number of entries in BioLiP:

Chemical formula:

C16 H25 N O7 P2

InChI:

InChI=1S/C16H25NO7P2/c1-14(11-12-23-26(21,22)24-25(18,19)20)7-6-8-15(2)13-17-16-9-4-3-5-10-16/h3-5,8-11,17H,6-7,12-13H2,1-2H3,(H,21,22)(H2,18,19,20)/b14-11+,15-8+

InChIKey:

HODAIPJPJAZJEY-GGQZXFEVSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	C/C(=C\COP(=O)(O)OP(=O)(O)O)/CCC=C(C)CNc1ccccc1
CACTVS 3.385	CC(CCC=C(C)CNc1ccccc1)=CCO[P](O)(=O)O[P](O)(O)=O
ACDLabs 12.01	O=P(O)(O)OP(=O)(O)OC/C=C(\C)CC/C=C(/CNc1ccccc1)C
CACTVS 3.385	CC(\CC\C=C(C)\CNc1ccccc1)=C/CO[P](O)(=O)O[P](O)(O)=O
OpenEye OEToolkits 1.7.6	CC(=CCOP(=O)(O)OP(=O)(O)O)CCC=C(C)CNc1ccccc1

Name:

(2E,6E)-3,7-dimethyl-8-(phenylamino)octa-2,6-dien-1-yl trihydrogen diphosphate;
anilinogeranyl diphosphate

ChEMBL:

CHEMBL2009270

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).