BioLiP

PDB

BioLiP

PDB CCD ID:

9YX

Number of entries in BioLiP:

Chemical formula:

C11 H15 N2 O7 P S

InChI:

InChI=1S/C11H15N2O7PS/c1-5-9(14)8(10-13-7(4-22-10)11(15)16)6(2-12-5)3-20-21(17,18)19/h2,7,10,13-14H,3-4H2,1H3,(H,15,16)(H2,17,18,19)/t7-,10+/m1/s1

InChIKey:

CXFXHBNEDOKOBZ-XCBNKYQSSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1c(c(c(cn1)COP(=O)(O)O)C2NC(CS2)C(=O)O)O
CACTVS 3.385	Cc1ncc(CO[P](O)(O)=O)c([C@H]2N[C@H](CS2)C(O)=O)c1O
CACTVS 3.385	Cc1ncc(CO[P](O)(O)=O)c([CH]2N[CH](CS2)C(O)=O)c1O
OpenEye OEToolkits 2.0.7	Cc1c(c(c(cn1)COP(=O)(O)O)[C@H]2N[C@H](CS2)C(=O)O)O

Name:

(2~{S},4~{S})-2-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]-1,3-thiazolidine-4-carboxylic acid

ZINC:

ZINC000013213457

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).