BioLiP

PDB

BioLiP

PDB CCD ID:

9PV

Number of entries in BioLiP:

Chemical formula:

C11 H15 N2 O7 P S

InChI:

InChI=1S/C11H15N2O7PS/c1-6-10(14)8(3-13-9(5-22)11(15)16)7(2-12-6)4-20-21(17,18)19/h2-3,9,14,22H,4-5H2,1H3,(H,15,16)(H2,17,18,19)/b13-3+/t9-/m1/s1

InChIKey:

NUTWYOJHALJXFM-RZTFRGLUSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1c(c(c(cn1)COP(=O)(O)O)C=NC(CS)C(=O)O)O
OpenEye OEToolkits 2.0.7	Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/[C@H](CS)C(=O)O)O
CACTVS 3.385	Cc1ncc(CO[P](O)(O)=O)c(C=N[C@H](CS)C(O)=O)c1O
CACTVS 3.385	Cc1ncc(CO[P](O)(O)=O)c(C=N[CH](CS)C(O)=O)c1O

Name:

(2~{S})-2-[(~{E})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]-3-sulfanyl-propanoic acid

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).