BioLiP

PDB

BioLiP

PDB CCD ID:

A1IFX

Number of entries in BioLiP:

Chemical formula:

C7 H18 B N2 O5

InChI:

InChI=1S/C7H18BN2O5/c9-4-5(6(10)7(11)12)2-1-3-8(13,14)15/h5-6,13-15H,1-4,9-10H2,(H,11,12)/t5-,6-/m0/s1

InChIKey:

YMMHYLNSFFXXCS-WDSKDSINSA-N

SMILES:

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

Name:

[(4~{S},5~{S})-4-(aminomethyl)-5-azanyl-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).