BioLiP

PDB

BioLiP

PDB CCD ID:

VV1

Number of entries in BioLiP:

Chemical formula:

C9 H18 B N2 O5

InChI:

InChI=1S/C9H18BN2O5/c13-8(14)7-9(2-1-3-10(15,16)17)5-12-6(9)4-11-7/h6-7,11-12,15-17H,1-5H2,(H,13,14)/q-1/t6-,7+,9-/m0/s1

InChIKey:

BCFOBXHGEQBWQU-OOZYFLPDSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(O)C1NCC2NCC12CCC[B-](O)(O)O
OpenEye OEToolkits 2.0.7	[B-](CCC[C@]12CN[C@H]1CN[C@@H]2C(=O)O)(O)(O)O
CACTVS 3.385	OC(=O)[CH]1NC[CH]2NC[C]12CCC[B-](O)(O)O
OpenEye OEToolkits 2.0.7	[B-](CCCC12CNC1CNC2C(=O)O)(O)(O)O
CACTVS 3.385	OC(=O)[C@H]1NC[C@@H]2NC[C@]12CCC[B-](O)(O)O

Name:

3-[(1~{S},2~{S},5~{R})-2-carboxy-3,6-diazabicyclo[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).