BioLiP

PDB

BioLiP

PDB CCD ID:

QRJ

Number of entries in BioLiP:

Chemical formula:

C12 H26 B N2 O5

InChI:

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

InChIKey:

IOCRPFIKFQALKS-DLOVCJGASA-P

SMILES:

Software	SMILES
ACDLabs 12.01	OC(C2(CC1(C[NH2+]CC1)CC2CCC[B-](O)(O)O)[NH3+])=O
CACTVS 3.385	[NH3+][C]1(C[C]2(CC[NH2+]C2)C[CH]1CCC[B-](O)(O)O)C(O)=O
CACTVS 3.385	[NH3+][C@]1(C[C@]2(CC[NH2+]C2)C[C@@H]1CCC[B-](O)(O)O)C(O)=O
OpenEye OEToolkits 2.0.7	[B-](CCCC1CC2(CC[NH2+]C2)CC1(C(=O)O)[NH3+])(O)(O)O
OpenEye OEToolkits 2.0.7	[B-](CCC[C@H]1C[C@@]2(CC[NH2+]C2)C[C@]1(C(=O)O)[NH3+])(O)(O)O

Name:

{3-[(5R,7S,8S)-8-azaniumyl-8-carboxy-2-azaspiro[4.4]nonan-2-ium-7-yl]propyl}(trihydroxy)borate(1-)

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).