BioLiP

PDB

BioLiP

PDB CCD ID:

PDD

Number of entries in BioLiP:

Chemical formula:

C11 H17 N2 O7 P

InChI:

InChI=1S/C11H17N2O7P/c1-6-10(14)9(4-13-7(2)11(15)16)8(3-12-6)5-20-21(17,18)19/h3,7,13-14H,4-5H2,1-2H3,(H,15,16)(H2,17,18,19)/t7-/m1/s1

InChIKey:

WACJCHFWJNNBPR-SSDOTTSWSA-N

SMILES:

Software	SMILES
CACTVS 3.341	C[CH](NCc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O
CACTVS 3.341	C[C@@H](NCc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O
ACDLabs 10.04	O=C(O)C(NCc1c(cnc(c1O)C)COP(=O)(O)O)C
OpenEye OEToolkits 1.5.0	Cc1c(c(c(cn1)COP(=O)(O)O)CNC(C)C(=O)O)O
OpenEye OEToolkits 1.5.0	Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@H](C)C(=O)O)O

Name:

N-(5'-PHOSPHOPYRIDOXYL)-D-ALANINE

DrugBank:

DB01993

ZINC:

ZINC000002047235

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).