BioLiP

PDB

BioLiP

PDB CCD ID:

EBR

Number of entries in BioLiP:

Chemical formula:

C16 H19 N2 O6 P

InChI:

InChI=1S/C16H19N2O6P/c1-11-16(20)15(13(8-18-11)10-24-25(21,22)23)9-17-7-6-12-2-4-14(19)5-3-12/h2-5,7-9,18-20H,6,10H2,1H3,(H2,21,22,23)/b15-9-,17-7-

InChIKey:

DXNWHWZTDLTPAE-VHWRWSQTSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC1=C(/C(=C\N=C/Cc2ccc(cc2)O)/C(=CN1)COP(=O)(O)O)O
OpenEye OEToolkits 2.0.7	CC1=C(C(=CN=CCc2ccc(cc2)O)C(=CN1)COP(=O)(O)O)O
CACTVS 3.385	CC1=C(O)C(=CN=CCc2ccc(O)cc2)C(=CN1)CO[P](O)(O)=O
CACTVS 3.385	CC1=C(O)\C(=C/N=CCc2ccc(O)cc2)C(=CN1)CO[P](O)(O)=O

Name:

[(4Z)-4-[[(Z)-2-(4-hydroxyphenyl)ethylideneamino]methylidene]-6-methyl-5-oxidanyl-1H-pyridin-3-yl]methyl 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).