BioLiP

PDB

BioLiP

PDB CCD ID:

YAR

Number of entries in BioLiP:

Chemical formula:

C14 H21 N2 O7 P S

InChI:

InChI=1S/C14H21N2O7PS/c1-3-25-5-4-12(14(18)19)16-7-11-10(8-23-24(20,21)22)6-15-9(2)13(11)17/h6-7,15,17H,3-5,8H2,1-2H3,(H,18,19)(H2,20,21,22)/b11-7-,16-12+

InChIKey:

BRPPVXUZMWRMGM-YAHQYOFBSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(O)C(\CCSCC)=N\C=C1/C(O)=C(C)NC=C1COP(=O)(O)O
CACTVS 3.385	CCSCCC(=NC=C1C(=C(C)NC=C1CO[P](O)(O)=O)O)C(O)=O
OpenEye OEToolkits 2.0.7	CCSCCC(=NC=C1C(=CNC(=C1O)C)COP(=O)(O)O)C(=O)O
OpenEye OEToolkits 2.0.7	CCSCC/C(=N\C=C/1\C(=CNC(=C1O)C)COP(=O)(O)O)/C(=O)O
CACTVS 3.385	CCSCCC(=N\C=C1/C(=C(C)NC=C1CO[P](O)(O)=O)O)C(O)=O

Name:

(2E)-4-(ethylsulfanyl)-2-{[(Z)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4(1H)-ylidene}methyl]imino}butanoic 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).