BioLiP

PDB

BioLiP

PDB CCD ID:

6DF

Number of entries in BioLiP:

Chemical formula:

C16 H19 N2 O5 P

InChI:

InChI=1S/C16H19N2O5P/c1-11(13-6-4-3-5-7-13)18-9-15-14(10-23-24(20,21)22)8-17-12(2)16(15)19/h3-9,11,19H,10H2,1-2H3,(H2,20,21,22)/b18-9+/t11-/m1/s1

InChIKey:

ZBWJIKYNMPWLJE-PBFYJAPKSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[CH](N=Cc1c(O)c(C)ncc1CO[P](O)(O)=O)c2ccccc2
OpenEye OEToolkits 2.0.5	Cc1c(c(c(cn1)COP(=O)(O)O)C=NC(C)c2ccccc2)O
CACTVS 3.385	C[C@@H](N=Cc1c(O)c(C)ncc1CO[P](O)(O)=O)c2ccccc2
OpenEye OEToolkits 2.0.5	Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/[C@H](C)c2ccccc2)O

Name:

[6-methyl-5-oxidanyl-4-[(~{E})-[(1~{R})-1-phenylethyl]iminomethyl]pyridin-3-yl]methyl dihydrogen phosphate

ZINC:

ZINC000584904979

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).