BioLiP

PDB

BioLiP

PDB CCD ID:

F0G

Number of entries in BioLiP:

Chemical formula:

C11 H15 N2 O7 P

InChI:

InChI=1S/C11H15N2O7P/c1-6-10(14)9(4-13-7(2)11(15)16)8(3-12-6)5-20-21(17,18)19/h3-4,7,14H,5H2,1-2H3,(H,15,16)(H2,17,18,19)/b13-4+/t7-/m0/s1

InChIKey:

UPOKXKNJCNHZTH-ASMSWWRESA-N

SMILES:

Software	SMILES
ACDLabs 12.01	n1c(c(O)c(\C=N\C(C(O)=O)C)c(COP(O)(O)=O)c1)C
OpenEye OEToolkits 2.0.6	Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/[C@@H](C)C(=O)O)O
CACTVS 3.385	C[C@H](N=Cc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O
OpenEye OEToolkits 2.0.6	Cc1c(c(c(cn1)COP(=O)(O)O)C=NC(C)C(=O)O)O
CACTVS 3.385	C[CH](N=Cc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O

Name:

(E)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-alanine;
PLP-Ala

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).