BioLiP

PDB

BioLiP

PDB CCD ID:

OZO

Number of entries in BioLiP:

Chemical formula:

C11 H17 B N O9 P S

InChI:

InChI=1S/C11H17BNO9PS/c1-2-10(12(16)22-23(17,18)19)13-24(20,21)7-8-4-3-5-9(6-8)11(14)15/h3-6,10,13,16H,2,7H2,1H3,(H,14,15)(H2,17,18,19)/t10-/m0/s1

InChIKey:

OKRPHJKYNCLTSY-JTQLQIEISA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	B([C@H](CC)NS(=O)(=O)Cc1cccc(c1)C(=O)O)(O)OP(=O)(O)O
OpenEye OEToolkits 2.0.7	B(C(CC)NS(=O)(=O)Cc1cccc(c1)C(=O)O)(O)OP(=O)(O)O
CACTVS 3.385	CC[C@H](N[S](=O)(=O)Cc1cccc(c1)C(O)=O)B(O)O[P](O)(O)=O
ACDLabs 12.01	O=S(=O)(Cc1cccc(c1)C(=O)O)NC(CC)B(O)OP(=O)(O)O
CACTVS 3.385	CC[CH](N[S](=O)(=O)Cc1cccc(c1)C(O)=O)B(O)O[P](O)(O)=O

Name:

3-[(4R)-4-ethyl-5,7,7-trihydroxy-2,2,7-trioxo-6-oxa-2lambda~6~-thia-3-aza-7lambda~5~-phospha-5-boraheptan-1-yl]benzoic 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).