BioLiP

PDB

BioLiP

PDB CCD ID:

HDB

Number of entries in BioLiP:

Chemical formula:

C11 H16 B N3 O3

InChI:

InChI=1S/C11H16BN3O3/c13-11(14)15-5-8-1-3-9(4-2-8)12-17-7-10(6-16)18-12/h1-4,10,16H,5-7H2,(H4,13,14,15)/t10-/m1/s1

InChIKey:

IIZOWFNBOXPJES-SNVBAGLBSA-N

SMILES:

Software	SMILES
CACTVS 3.341	NC(=N)NCc1ccc(cc1)B2OC[CH](CO)O2
OpenEye OEToolkits 1.5.0	[H]/N=C(/N)\NCc1ccc(cc1)B2OC[C@H](O2)CO
ACDLabs 10.04	OCC1OB(OC1)c2ccc(cc2)CNC(=[N@H])N
OpenEye OEToolkits 1.5.0	[H]N=C(N)NCc1ccc(cc1)B2OCC(O2)CO
CACTVS 3.341	NC(=N)NCc1ccc(cc1)B2OC[C@@H](CO)O2

Name:

(R)-1-(4-(4-(HYDROXYMETHYL)-1,3,2-DIOXABOROLAN-2-YL)BENZYL)GUANIDINE

DrugBank:

DB07887

ZINC:

ZINC000169748505

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).