BioLiP

PDB

BioLiP

PDB CCD ID:

427

Number of entries in BioLiP:

Chemical formula:

C10 H14 B N3 O3

InChI:

InChI=1S/C10H14BN3O3/c12-10(13)14-8-3-1-7(2-4-8)11-16-6-9(5-15)17-11/h1-4,9,15H,5-6H2,(H4,12,13,14)/t9-/m1/s1

InChIKey:

PTRUIYBNRUNGLM-SECBINFHSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	OCC1OB(OC1)c2ccc(NC(=[N@H])N)cc2
CACTVS 3.341	NC(=N)Nc1ccc(cc1)B2OC[C@@H](CO)O2
CACTVS 3.341	NC(=N)Nc1ccc(cc1)B2OC[CH](CO)O2
OpenEye OEToolkits 1.5.0	[H]N=C(N)Nc1ccc(cc1)B2OCC(O2)CO
OpenEye OEToolkits 1.5.0	[H]/N=C(\N)/Nc1ccc(cc1)B2OC[C@H](O2)CO

Name:

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

DrugBank:

DB07077

ZINC:

ZINC000169748493

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).