BioLiP

PDB

BioLiP

PDB CCD ID:

412

Number of entries in BioLiP:

Chemical formula:

C12 H18 B N3 O3

InChI:

InChI=1S/C12H18BN3O3/c14-12(15)16-6-5-9-1-3-10(4-2-9)13-18-8-11(7-17)19-13/h1-4,11,17H,5-8H2,(H4,14,15,16)/t11-/m1/s1

InChIKey:

ZYCNKSJMJFKCBX-LLVKDONJSA-N

SMILES:

Software	SMILES
CACTVS 3.341	NC(=N)NCCc1ccc(cc1)B2OC[CH](CO)O2
OpenEye OEToolkits 1.5.0	[H]N=C(N)NCCc1ccc(cc1)B2OCC(O2)CO
CACTVS 3.341	NC(=N)NCCc1ccc(cc1)B2OC[C@@H](CO)O2
OpenEye OEToolkits 1.5.0	[H]/N=C(\N)/NCCc1ccc(cc1)B2OC[C@H](O2)CO
ACDLabs 10.04	OCC1OB(OC1)c2ccc(cc2)CCNC(=[N@H])N

Name:

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

DrugBank:

DB07071

ZINC:

ZINC000169748492

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).