BioLiP

PDB

BioLiP

PDB CCD ID:

LP0

Number of entries in BioLiP:

Chemical formula:

C10 H16 B N4 O9 P S

InChI:

InChI=1S/C10H16BN4O9PS/c1-10(2,8(17)18)23-15-6(5-3-26-9(12)14-5)7(16)13-4-11(19)24-25(20,21)22/h3,19H,4H2,1-2H3,(H2,12,14)(H,13,16)(H,17,18)(H2,20,21,22)/b15-6-

InChIKey:

NLJWLRKAKQZXHE-UUASQNMZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	B(CNC(=O)C(=NOC(C)(C)C(=O)O)c1csc(n1)N)(O)OP(=O)(O)O
OpenEye OEToolkits 2.0.7	B(CNC(=O)/C(=N\OC(C)(C)C(=O)O)/c1csc(n1)N)(O)OP(=O)(O)O
CACTVS 3.385	CC(C)(ON=C(C(=O)NCB(O)O[P](O)(O)=O)c1csc(N)n1)C(O)=O
CACTVS 3.385	CC(C)(O\N=C(/C(=O)NCB(O)O[P](O)(O)=O)c1csc(N)n1)C(O)=O
ACDLabs 12.01	OP(O)(=O)OB(O)CNC(\C(=N/OC(C)(C(O)=O)C)c1csc(n1)N)=O

Name:

(7Z)-7-(2-amino-1,3-thiazol-4-yl)-1,1,3-trihydroxy-10,10-dimethyl-1,6-dioxo-2,9-dioxa-5,8-diaza-1lambda~5~-phospha-3-boraundec-7-en-11-oic 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).