BioLiP

PDB

BioLiP

PDB CCD ID:

A1H04

Number of entries in BioLiP:

Chemical formula:

C12 H27 B N3 O6

InChI:

InChI=1S/C12H27BN3O6/c1-7(2)9(14)11(17)16-6-8(10(15)12(18)19)4-3-5-13(20,21)22/h7-10,20-22H,3-6,14-15H2,1-2H3,(H,16,17)(H,18,19)/q-1/t8-,9-,10-/m0/s1

InChIKey:

OFEFMXQRUGBNSS-GUBZILKMSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)[CH](N)C(=O)NC[CH](CCC[B-](O)(O)O)[CH](N)C(O)=O
OpenEye OEToolkits 2.0.7	[B-](CCC[C@@H](CNC(=O)[C@H](C(C)C)N)[C@@H](C(=O)O)N)(O)(O)O
CACTVS 3.385	CC(C)[C@H](N)C(=O)NC[C@H](CCC[B-](O)(O)O)[C@H](N)C(O)=O
OpenEye OEToolkits 2.0.7	[B-](CCCC(CNC(=O)C(C(C)C)N)C(C(=O)O)N)(O)(O)O

Name:

[(5~{S})-5-azanyl-4-[[[(2~{S})-2-azanyl-3-methyl-butanoyl]amino]methyl]-6-oxidanyl-6-oxidanylidene-hexyl]-$l^{3}-oxidanyl-bis(oxidanyl)boron

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).