BioLiP

PDB

BioLiP

PDB CCD ID:

QRA

Number of entries in BioLiP:

Chemical formula:

C12 H24 B N2 O5

InChI:

InChI=1S/C12H24BN2O5/c14-12(10(16)17)8-11(4-2-6-15-11)7-9(12)3-1-5-13(18,19)20/h9,15,18-20H,1-8,14H2,(H,16,17)/q-1/t9-,11-,12-/m0/s1

InChIKey:

VWVXVOZFOIRCBA-DLOVCJGASA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	[B-](CCCC1CC2(CCCN2)CC1(C(=O)O)N)(O)(O)O
CACTVS 3.385	N[C]1(C[C]2(CCCN2)C[CH]1CCC[B-](O)(O)O)C(O)=O
ACDLabs 12.01	N1CCCC12CC(C(C(O)=O)(C2)N)CCC[B-](O)(O)O
OpenEye OEToolkits 2.0.7	[B-](CCC[C@H]1C[C@@]2(CCCN2)C[C@]1(C(=O)O)N)(O)(O)O
CACTVS 3.385	N[C@]1(C[C@]2(CCCN2)C[C@@H]1CCC[B-](O)(O)O)C(O)=O

Name:

3-[(5~{S},7~{S},8~{S})-8-azanyl-8-carboxy-1-azaspiro[4.4]nonan-7-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).