BioLiP

PDB

BioLiP

PDB CCD ID:

VUY

Number of entries in BioLiP:

Chemical formula:

C9 H17 B N O5 S

InChI:

InChI=1S/C9H17BNO5S/c12-8(13)7-9(2-1-3-10(14,15)16)5-17-6(9)4-11-7/h6-7,11,14-16H,1-5H2,(H,12,13)/q-1/t6-,7+,9-/m0/s1

InChIKey:

UPRXFJNZWUYSLX-OOZYFLPDSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	[B-](CCCC12CSC1CNC2C(=O)O)(O)(O)O
OpenEye OEToolkits 2.0.7	[B-](CCC[C@]12CS[C@H]1CN[C@@H]2C(=O)O)(O)(O)O
CACTVS 3.385	OC(=O)[CH]1NC[CH]2SC[C]12CCC[B-](O)(O)O
ACDLabs 12.01	O=C(O)C1NCC2SCC12CCC[B-](O)(O)O
CACTVS 3.385	OC(=O)[C@H]1NC[C@@H]2SC[C@]12CCC[B-](O)(O)O

Name:

3-[(1~{S},2~{S},5~{R})-2-carboxy-6-thia-3-azabicyclo[3.2.0]heptan-1-yl]propyl-$l^{3}-oxidanyl-bis(oxidanyl)boranuide

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).